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/abcb1-8e6c41dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/abcb1-8e6c41dc/inputs/seq.fa: 2
curr_seq: _CGAACACAUUGGAAGGAAAUU_
curr_seq: _UUUCCUUCCAAUGUGUUCGGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGAACACAUUGGAAGGAAAUU
chainId: B, chainSeq: UUUCCUUCCAAUGUGUUCGGC
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/abcb1-8e6c41dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/abcb1-8e6c41dc/inputs/seq.fa: 2
curr_seq: _CGAACACAUUGGAAGGAAAUU_
curr_seq: _UUUCCUUCCAAUGUGUUCGGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGAACACAUUGGAAGGAAAUU
chainId: B, chainSeq: UUUCCUUCCAAUGUGUUCGGC
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/abcb1-8e6c41dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/abcb1-8e6c41dc/inputs/seq.fa: 2
curr_seq: _CGAACACAUUGGAAGGAAAUU_
curr_seq: _UUUCCUUCCAAUGUGUUCGGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGAACACAUUGGAAGGAAAUU
chainId: B, chainSeq: UUUCCUUCCAAUGUGUUCGGC
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/abcb1-8e6c41dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/abcb1-8e6c41dc/inputs/seq.fa: 2
curr_seq: _CGAACACAUUGGAAGGAAAUU_
curr_seq: _UUUCCUUCCAAUGUGUUCGGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGAACACAUUGGAAGGAAAUU
chainId: B, chainSeq: UUUCCUUCCAAUGUGUUCGGC
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/abcb1-8e6c41dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/abcb1-8e6c41dc/inputs/seq.fa: 2
curr_seq: _CGAACACAUUGGAAGGAAAUU_
curr_seq: _UUUCCUUCCAAUGUGUUCGGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGAACACAUUGGAAGGAAAUU
chainId: B, chainSeq: UUUCCUUCCAAUGUGUUCGGC
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/abcb1-8e6c41dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/abcb1-8e6c41dc/inputs/seq.fa: 2
curr_seq: _CGAACACAUUGGAAGGAAAUU_
curr_seq: _UUUCCUUCCAAUGUGUUCGGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGAACACAUUGGAAGGAAAUU
chainId: B, chainSeq: UUUCCUUCCAAUGUGUUCGGC
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/abcb1-8e6c41dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/abcb1-8e6c41dc/inputs/seq.fa: 2
curr_seq: _CGAACACAUUGGAAGGAAAUU_
curr_seq: _UUUCCUUCCAAUGUGUUCGGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGAACACAUUGGAAGGAAAUU
chainId: B, chainSeq: UUUCCUUCCAAUGUGUUCGGC
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/abcb1-8e6c41dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/abcb1-8e6c41dc/inputs/seq.fa: 2
curr_seq: _CGAACACAUUGGAAGGAAAUU_
curr_seq: _UUUCCUUCCAAUGUGUUCGGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGAACACAUUGGAAGGAAAUU
chainId: B, chainSeq: UUUCCUUCCAAUGUGUUCGGC
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/abcb1-8e6c41dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/abcb1-8e6c41dc/inputs/seq.fa: 2
curr_seq: _CGAACACAUUGGAAGGAAAUU_
curr_seq: _UUUCCUUCCAAUGUGUUCGGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGAACACAUUGGAAGGAAAUU
chainId: B, chainSeq: UUUCCUUCCAAUGUGUUCGGC
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/abcb1-8e6c41dc/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/abcb1-8e6c41dc/inputs/seq.fa: 2
curr_seq: _CGAACACAUUGGAAGGAAAUU_
curr_seq: _UUUCCUUCCAAUGUGUUCGGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGAACACAUUGGAAGGAAAUU
chainId: B, chainSeq: UUUCCUUCCAAUGUGUUCGGC
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: 635.313225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 635.313225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.645731 (E_RNA)
where:
Base-Base interactions energy: -7.977
where: short stacking energy: -7.977
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: 742.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.602 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 635.313225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 635.313225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.645731 (E_RNA)
where:
Base-Base interactions energy: -7.977
where: short stacking energy: -7.977
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: 742.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.602 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 635.313225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 635.313225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.645731 (E_RNA)
where:
Base-Base interactions energy: -7.977
where: short stacking energy: -7.977
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: 742.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.602 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 635.313225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 635.313225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.645731 (E_RNA)
where:
Base-Base interactions energy: -7.977
where: short stacking energy: -7.977
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: 742.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.602 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 635.313225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 635.313225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.645731 (E_RNA)
where:
Base-Base interactions energy: -7.977
where: short stacking energy: -7.977
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: 742.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.602 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 635.313225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 635.313225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.645731 (E_RNA)
where:
Base-Base interactions energy: -7.977
where: short stacking energy: -7.977
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: 742.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.602 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 635.313225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 635.313225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.645731 (E_RNA)
where:
Base-Base interactions energy: -7.977
where: short stacking energy: -7.977
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: 742.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.602 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 635.313225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 635.313225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.645731 (E_RNA)
where:
Base-Base interactions energy: -7.977
where: short stacking energy: -7.977
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: 742.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.602 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 635.313225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 635.313225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.645731 (E_RNA)
where:
Base-Base interactions energy: -7.977
where: short stacking energy: -7.977
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: 742.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.602 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 635.313225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 635.313225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -107.645731 (E_RNA)
where:
Base-Base interactions energy: -7.977
where: short stacking energy: -7.977
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: 742.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 64.602 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -343.278717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.278717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.133515 (E_RNA)
where:
Base-Base interactions energy: -246.755
where: short stacking energy: -80.269
Base-Backbone interact. energy: -0.113
local terms energy: -101.093290
where:
bonds (distance) C4'-P energy: -27.075
bonds (distance) P-C4' energy: -30.284
flat angles C4'-P-C4' energy: -16.344
flat angles P-C4'-P energy: -5.926
tors. eta vs tors. theta energy: -21.463
Dist. restrs. and SS energy: 3.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -378.745744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.745744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.077245 (E_RNA)
where:
Base-Base interactions energy: -269.118
where: short stacking energy: -101.653
Base-Backbone interact. energy: -0.279
local terms energy: -117.612248
where:
bonds (distance) C4'-P energy: -24.039
bonds (distance) P-C4' energy: -27.549
flat angles C4'-P-C4' energy: -26.873
flat angles P-C4'-P energy: -15.591
tors. eta vs tors. theta energy: -23.561
Dist. restrs. and SS energy: 7.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -354.159829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.159829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.494079 (E_RNA)
where:
Base-Base interactions energy: -252.305
where: short stacking energy: -82.201
Base-Backbone interact. energy: 1.008
local terms energy: -111.278222
where:
bonds (distance) C4'-P energy: -31.479
bonds (distance) P-C4' energy: -23.716
flat angles C4'-P-C4' energy: -25.138
flat angles P-C4'-P energy: -13.799
tors. eta vs tors. theta energy: -17.147
Dist. restrs. and SS energy: 8.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -303.273044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.273044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.261267 (E_RNA)
where:
Base-Base interactions energy: -212.590
where: short stacking energy: -72.978
Base-Backbone interact. energy: -0.044
local terms energy: -98.268814
where:
bonds (distance) C4'-P energy: -29.688
bonds (distance) P-C4' energy: -17.933
flat angles C4'-P-C4' energy: -24.965
flat angles P-C4'-P energy: -8.379
tors. eta vs tors. theta energy: -17.304
Dist. restrs. and SS energy: 5.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -397.179831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.179831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.997812 (E_RNA)
where:
Base-Base interactions energy: -288.291
where: short stacking energy: -94.964
Base-Backbone interact. energy: -0.265
local terms energy: -113.410913
where:
bonds (distance) C4'-P energy: -23.250
bonds (distance) P-C4' energy: -28.443
flat angles C4'-P-C4' energy: -22.383
flat angles P-C4'-P energy: -15.996
tors. eta vs tors. theta energy: -23.338
Dist. restrs. and SS energy: 3.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -316.093461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.093461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.837821 (E_RNA)
where:
Base-Base interactions energy: -222.808
where: short stacking energy: -66.657
Base-Backbone interact. energy: -0.936
local terms energy: -97.093978
where:
bonds (distance) C4'-P energy: -22.051
bonds (distance) P-C4' energy: -30.099
flat angles C4'-P-C4' energy: -21.202
flat angles P-C4'-P energy: -14.131
tors. eta vs tors. theta energy: -9.610
Dist. restrs. and SS energy: 4.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -297.292077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.292077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.413172 (E_RNA)
where:
Base-Base interactions energy: -207.966
where: short stacking energy: -67.597
Base-Backbone interact. energy: -0.610
local terms energy: -101.887424
where:
bonds (distance) C4'-P energy: -25.978
bonds (distance) P-C4' energy: -25.170
flat angles C4'-P-C4' energy: -15.957
flat angles P-C4'-P energy: -14.988
tors. eta vs tors. theta energy: -19.794
Dist. restrs. and SS energy: 10.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.050 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -331.118452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.118452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.317056 (E_RNA)
where:
Base-Base interactions energy: -237.700
where: short stacking energy: -71.284
Base-Backbone interact. energy: -0.583
local terms energy: -104.034530
where:
bonds (distance) C4'-P energy: -23.308
bonds (distance) P-C4' energy: -22.382
flat angles C4'-P-C4' energy: -20.063
flat angles P-C4'-P energy: -19.835
tors. eta vs tors. theta energy: -18.447
Dist. restrs. and SS energy: 11.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -305.556837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.556837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.684840 (E_RNA)
where:
Base-Base interactions energy: -227.084
where: short stacking energy: -86.081
Base-Backbone interact. energy: 0.305
local terms energy: -87.215289
where:
bonds (distance) C4'-P energy: -25.325
bonds (distance) P-C4' energy: -23.976
flat angles C4'-P-C4' energy: -12.961
flat angles P-C4'-P energy: 0.207
tors. eta vs tors. theta energy: -25.160
Dist. restrs. and SS energy: 6.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.310 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -209.724919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.724919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.694576 (E_RNA)
where:
Base-Base interactions energy: -136.299
where: short stacking energy: -50.570
Base-Backbone interact. energy: -0.269
local terms energy: -94.976924
where:
bonds (distance) C4'-P energy: -26.682
bonds (distance) P-C4' energy: -25.363
flat angles C4'-P-C4' energy: -19.066
flat angles P-C4'-P energy: -4.403
tors. eta vs tors. theta energy: -19.462
Dist. restrs. and SS energy: 20.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -389.604437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.604437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.271672 (E_RNA)
where:
Base-Base interactions energy: -284.437
where: short stacking energy: -86.818
Base-Backbone interact. energy: -0.949
local terms energy: -109.885509
where:
bonds (distance) C4'-P energy: -28.483
bonds (distance) P-C4' energy: -23.297
flat angles C4'-P-C4' energy: -25.122
flat angles P-C4'-P energy: -14.643
tors. eta vs tors. theta energy: -18.340
Dist. restrs. and SS energy: 5.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -397.378400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.378400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.666305 (E_RNA)
where:
Base-Base interactions energy: -291.134
where: short stacking energy: -96.058
Base-Backbone interact. energy: -0.405
local terms energy: -113.877870
where:
bonds (distance) C4'-P energy: -28.744
bonds (distance) P-C4' energy: -25.177
flat angles C4'-P-C4' energy: -16.491
flat angles P-C4'-P energy: -17.283
tors. eta vs tors. theta energy: -26.183
Dist. restrs. and SS energy: 7.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -415.113451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.113451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.701745 (E_RNA)
where:
Base-Base interactions energy: -304.388
where: short stacking energy: -91.769
Base-Backbone interact. energy: -0.626
local terms energy: -114.606282
where:
bonds (distance) C4'-P energy: -30.203
bonds (distance) P-C4' energy: -25.590
flat angles C4'-P-C4' energy: -25.766
flat angles P-C4'-P energy: -12.446
tors. eta vs tors. theta energy: -20.601
Dist. restrs. and SS energy: 3.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -430.082899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.082899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.962052 (E_RNA)
where:
Base-Base interactions energy: -310.985
where: short stacking energy: -115.315
Base-Backbone interact. energy: -1.011
local terms energy: -130.168920
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -23.120
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -21.202
tors. eta vs tors. theta energy: -28.255
Dist. restrs. and SS energy: 11.879 (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: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -348.302441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.302441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.162854 (E_RNA)
where:
Base-Base interactions energy: -251.789
where: short stacking energy: -100.145
Base-Backbone interact. energy: -0.273
local terms energy: -109.652784
where:
bonds (distance) C4'-P energy: -26.588
bonds (distance) P-C4' energy: -20.384
flat angles C4'-P-C4' energy: -26.200
flat angles P-C4'-P energy: -14.250
tors. eta vs tors. theta energy: -22.230
Dist. restrs. and SS energy: 12.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -349.307605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.307605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.303132 (E_RNA)
where:
Base-Base interactions energy: -249.086
where: short stacking energy: -85.019
Base-Backbone interact. energy: -0.934
local terms energy: -109.576120
where:
bonds (distance) C4'-P energy: -27.432
bonds (distance) P-C4' energy: -30.862
flat angles C4'-P-C4' energy: -19.522
flat angles P-C4'-P energy: -15.181
tors. eta vs tors. theta energy: -16.579
Dist. restrs. and SS energy: 8.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -335.438761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.438761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.611671 (E_RNA)
where:
Base-Base interactions energy: -240.819
where: short stacking energy: -93.403
Base-Backbone interact. energy: -0.127
local terms energy: -104.690486
where:
bonds (distance) C4'-P energy: -27.352
bonds (distance) P-C4' energy: -22.740
flat angles C4'-P-C4' energy: -15.639
flat angles P-C4'-P energy: -12.294
tors. eta vs tors. theta energy: -26.666
Dist. restrs. and SS energy: 10.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -336.264537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.264537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.043724 (E_RNA)
where:
Base-Base interactions energy: -257.303
where: short stacking energy: -84.946
Base-Backbone interact. energy: -0.586
local terms energy: -91.598417
where:
bonds (distance) C4'-P energy: -23.538
bonds (distance) P-C4' energy: -26.328
flat angles C4'-P-C4' energy: -20.307
flat angles P-C4'-P energy: -2.294
tors. eta vs tors. theta energy: -19.131
Dist. restrs. and SS energy: 10.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -417.626152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.626152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.086205 (E_RNA)
where:
Base-Base interactions energy: -318.091
where: short stacking energy: -115.639
Base-Backbone interact. energy: -0.133
local terms energy: -101.862613
where:
bonds (distance) C4'-P energy: -22.254
bonds (distance) P-C4' energy: -17.917
flat angles C4'-P-C4' energy: -19.379
flat angles P-C4'-P energy: -8.431
tors. eta vs tors. theta energy: -33.882
Dist. restrs. and SS energy: 2.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -272.684664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.684664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.176314 (E_RNA)
where:
Base-Base interactions energy: -194.397
where: short stacking energy: -72.003
Base-Backbone interact. energy: -0.310
local terms energy: -93.469220
where:
bonds (distance) C4'-P energy: -20.674
bonds (distance) P-C4' energy: -22.825
flat angles C4'-P-C4' energy: -26.471
flat angles P-C4'-P energy: -5.931
tors. eta vs tors. theta energy: -17.568
Dist. restrs. and SS energy: 15.492 (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: 2
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -415.658463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.658463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.937088 (E_RNA)
where:
Base-Base interactions energy: -300.435
where: short stacking energy: -105.183
Base-Backbone interact. energy: -0.304
local terms energy: -127.197734
where:
bonds (distance) C4'-P energy: -21.236
bonds (distance) P-C4' energy: -34.219
flat angles C4'-P-C4' energy: -16.485
flat angles P-C4'-P energy: -23.429
tors. eta vs tors. theta energy: -31.828
Dist. restrs. and SS energy: 12.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -391.619512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.619512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.733671 (E_RNA)
where:
Base-Base interactions energy: -285.770
where: short stacking energy: -95.663
Base-Backbone interact. energy: -0.131
local terms energy: -113.850611
where:
bonds (distance) C4'-P energy: -28.996
bonds (distance) P-C4' energy: -26.309
flat angles C4'-P-C4' energy: -17.324
flat angles P-C4'-P energy: -19.285
tors. eta vs tors. theta energy: -21.936
Dist. restrs. and SS energy: 8.114 (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: 3
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -421.515352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.515352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.074956 (E_RNA)
where:
Base-Base interactions energy: -312.357
where: short stacking energy: -105.765
Base-Backbone interact. energy: -0.019
local terms energy: -112.834384
where:
bonds (distance) C4'-P energy: -21.564
bonds (distance) P-C4' energy: -28.303
flat angles C4'-P-C4' energy: -19.201
flat angles P-C4'-P energy: -16.909
tors. eta vs tors. theta energy: -26.858
Dist. restrs. and SS energy: 3.560 (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: 5
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -413.186260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.186260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.579647 (E_RNA)
where:
Base-Base interactions energy: -301.954
where: short stacking energy: -108.753
Base-Backbone interact. energy: -0.381
local terms energy: -117.244790
where:
bonds (distance) C4'-P energy: -20.390
bonds (distance) P-C4' energy: -23.631
flat angles C4'-P-C4' energy: -28.443
flat angles P-C4'-P energy: -15.377
tors. eta vs tors. theta energy: -29.405
Dist. restrs. and SS energy: 6.393 (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: 6
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -369.800517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.800517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.246879 (E_RNA)
where:
Base-Base interactions energy: -270.862
where: short stacking energy: -89.024
Base-Backbone interact. energy: 1.715
local terms energy: -107.100279
where:
bonds (distance) C4'-P energy: -25.787
bonds (distance) P-C4' energy: -21.690
flat angles C4'-P-C4' energy: -20.987
flat angles P-C4'-P energy: -15.735
tors. eta vs tors. theta energy: -22.901
Dist. restrs. and SS energy: 6.446 (S_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: -331.530689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.530689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.907650 (E_RNA)
where:
Base-Base interactions energy: -228.299
where: short stacking energy: -75.956
Base-Backbone interact. energy: -0.626
local terms energy: -112.982505
where:
bonds (distance) C4'-P energy: -24.959
bonds (distance) P-C4' energy: -30.043
flat angles C4'-P-C4' energy: -25.883
flat angles P-C4'-P energy: -15.284
tors. eta vs tors. theta energy: -16.813
Dist. restrs. and SS energy: 10.377 (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: 7
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -356.987665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.987665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.585605 (E_RNA)
where:
Base-Base interactions energy: -269.328
where: short stacking energy: -103.600
Base-Backbone interact. energy: -0.981
local terms energy: -98.599162
where:
bonds (distance) C4'-P energy: -12.479
bonds (distance) P-C4' energy: -25.436
flat angles C4'-P-C4' energy: -21.778
flat angles P-C4'-P energy: -12.670
tors. eta vs tors. theta energy: -26.237
Dist. restrs. and SS energy: 11.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -329.082566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.082566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.030462 (E_RNA)
where:
Base-Base interactions energy: -223.612
where: short stacking energy: -87.847
Base-Backbone interact. energy: -0.656
local terms energy: -109.762576
where:
bonds (distance) C4'-P energy: -21.877
bonds (distance) P-C4' energy: -30.363
flat angles C4'-P-C4' energy: -21.624
flat angles P-C4'-P energy: -10.529
tors. eta vs tors. theta energy: -25.370
Dist. restrs. and SS energy: 4.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -402.209350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.209350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.200941 (E_RNA)
where:
Base-Base interactions energy: -278.734
where: short stacking energy: -107.040
Base-Backbone interact. energy: -0.295
local terms energy: -128.413005
where:
bonds (distance) C4'-P energy: -22.335
bonds (distance) P-C4' energy: -27.585
flat angles C4'-P-C4' energy: -26.804
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -30.651
Dist. restrs. and SS energy: 4.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -269.860466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.860466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.930542 (E_RNA)
where:
Base-Base interactions energy: -199.456
where: short stacking energy: -75.111
Base-Backbone interact. energy: -0.563
local terms energy: -84.899021
where:
bonds (distance) C4'-P energy: -21.760
bonds (distance) P-C4' energy: -19.188
flat angles C4'-P-C4' energy: -9.160
flat angles P-C4'-P energy: -12.753
tors. eta vs tors. theta energy: -22.038
Dist. restrs. and SS energy: 14.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -438.288879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.288879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.761197 (E_RNA)
where:
Base-Base interactions energy: -319.973
where: short stacking energy: -104.799
Base-Backbone interact. energy: -0.093
local terms energy: -122.694649
where:
bonds (distance) C4'-P energy: -20.852
bonds (distance) P-C4' energy: -26.298
flat angles C4'-P-C4' energy: -26.263
flat angles P-C4'-P energy: -19.792
tors. eta vs tors. theta energy: -29.491
Dist. restrs. and SS energy: 4.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -453.767412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.767412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.736252 (E_RNA)
where:
Base-Base interactions energy: -332.535
where: short stacking energy: -122.479
Base-Backbone interact. energy: -0.369
local terms energy: -123.831649
where:
bonds (distance) C4'-P energy: -29.111
bonds (distance) P-C4' energy: -29.312
flat angles C4'-P-C4' energy: -22.638
flat angles P-C4'-P energy: -13.750
tors. eta vs tors. theta energy: -29.021
Dist. restrs. and SS energy: 2.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -372.733433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.733433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.526226 (E_RNA)
where:
Base-Base interactions energy: -266.786
where: short stacking energy: -97.308
Base-Backbone interact. energy: 5.524
local terms energy: -120.795367
where:
bonds (distance) C4'-P energy: -31.919
bonds (distance) P-C4' energy: -32.193
flat angles C4'-P-C4' energy: -21.839
flat angles P-C4'-P energy: -15.289
tors. eta vs tors. theta energy: -19.556
Dist. restrs. and SS energy: 7.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -387.985324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.985324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.326756 (E_RNA)
where:
Base-Base interactions energy: -281.566
where: short stacking energy: -83.267
Base-Backbone interact. energy: -0.595
local terms energy: -110.165898
where:
bonds (distance) C4'-P energy: -26.089
bonds (distance) P-C4' energy: -25.241
flat angles C4'-P-C4' energy: -19.434
flat angles P-C4'-P energy: -11.946
tors. eta vs tors. theta energy: -27.454
Dist. restrs. and SS energy: 4.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -407.254290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.254290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.437100 (E_RNA)
where:
Base-Base interactions energy: -289.042
where: short stacking energy: -103.904
Base-Backbone interact. energy: -1.670
local terms energy: -122.725027
where:
bonds (distance) C4'-P energy: -24.938
bonds (distance) P-C4' energy: -27.983
flat angles C4'-P-C4' energy: -26.333
flat angles P-C4'-P energy: -16.945
tors. eta vs tors. theta energy: -26.526
Dist. restrs. and SS energy: 6.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -390.147988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.147988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.565314 (E_RNA)
where:
Base-Base interactions energy: -293.386
where: short stacking energy: -99.110
Base-Backbone interact. energy: 0.224
local terms energy: -107.722055
where:
bonds (distance) C4'-P energy: -24.269
bonds (distance) P-C4' energy: -23.784
flat angles C4'-P-C4' energy: -17.499
flat angles P-C4'-P energy: -13.135
tors. eta vs tors. theta energy: -29.035
Dist. restrs. and SS energy: 9.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -331.255461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.255461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.538778 (E_RNA)
where:
Base-Base interactions energy: -244.893
where: short stacking energy: -77.419
Base-Backbone interact. energy: 0.013
local terms energy: -95.226904
where:
bonds (distance) C4'-P energy: -20.115
bonds (distance) P-C4' energy: -26.068
flat angles C4'-P-C4' energy: -18.469
flat angles P-C4'-P energy: -9.070
tors. eta vs tors. theta energy: -21.506
Dist. restrs. and SS energy: 6.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.568 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -417.369377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.369377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.016552 (E_RNA)
where:
Base-Base interactions energy: -319.925
where: short stacking energy: -113.406
Base-Backbone interact. energy: -0.260
local terms energy: -100.381231
where:
bonds (distance) C4'-P energy: -18.622
bonds (distance) P-C4' energy: -13.896
flat angles C4'-P-C4' energy: -27.882
flat angles P-C4'-P energy: -9.066
tors. eta vs tors. theta energy: -30.914
Dist. restrs. and SS energy: 2.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -374.750562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.750562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.042756 (E_RNA)
where:
Base-Base interactions energy: -268.378
where: short stacking energy: -105.193
Base-Backbone interact. energy: -0.562
local terms energy: -121.102034
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -30.330
flat angles C4'-P-C4' energy: -21.647
flat angles P-C4'-P energy: -12.236
tors. eta vs tors. theta energy: -28.394
Dist. restrs. and SS energy: 15.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -319.121868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.121868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.643222 (E_RNA)
where:
Base-Base interactions energy: -218.164
where: short stacking energy: -77.421
Base-Backbone interact. energy: -0.429
local terms energy: -110.050381
where:
bonds (distance) C4'-P energy: -27.429
bonds (distance) P-C4' energy: -29.212
flat angles C4'-P-C4' energy: -23.825
flat angles P-C4'-P energy: -8.150
tors. eta vs tors. theta energy: -21.435
Dist. restrs. and SS energy: 9.521 (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: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -468.949993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.949993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.194410 (E_RNA)
where:
Base-Base interactions energy: -335.209
where: short stacking energy: -122.092
Base-Backbone interact. energy: -0.110
local terms energy: -135.875451
where:
bonds (distance) C4'-P energy: -29.090
bonds (distance) P-C4' energy: -30.613
flat angles C4'-P-C4' energy: -29.981
flat angles P-C4'-P energy: -17.969
tors. eta vs tors. theta energy: -28.223
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -464.437215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.437215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.561191 (E_RNA)
where:
Base-Base interactions energy: -337.833
where: short stacking energy: -114.424
Base-Backbone interact. energy: -0.289
local terms energy: -133.502687
where:
bonds (distance) C4'-P energy: -28.181
bonds (distance) P-C4' energy: -30.895
flat angles C4'-P-C4' energy: -26.194
flat angles P-C4'-P energy: -19.346
tors. eta vs tors. theta energy: -28.887
Dist. restrs. and SS energy: 7.124 (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: 6
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -405.286779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.286779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.736554 (E_RNA)
where:
Base-Base interactions energy: -306.650
where: short stacking energy: -94.384
Base-Backbone interact. energy: 0.408
local terms energy: -104.494857
where:
bonds (distance) C4'-P energy: -22.482
bonds (distance) P-C4' energy: -23.783
flat angles C4'-P-C4' energy: -23.551
flat angles P-C4'-P energy: -6.534
tors. eta vs tors. theta energy: -28.145
Dist. restrs. and SS energy: 5.450 (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: 1
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -389.293647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.293647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.740148 (E_RNA)
where:
Base-Base interactions energy: -267.373
where: short stacking energy: -87.796
Base-Backbone interact. energy: -0.005
local terms energy: -126.786002
where:
bonds (distance) C4'-P energy: -25.451
bonds (distance) P-C4' energy: -32.255
flat angles C4'-P-C4' energy: -26.345
flat angles P-C4'-P energy: -17.416
tors. eta vs tors. theta energy: -25.319
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.424 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -411.358676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.358676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.912438 (E_RNA)
where:
Base-Base interactions energy: -313.110
where: short stacking energy: -102.413
Base-Backbone interact. energy: -0.365
local terms energy: -106.024257
where:
bonds (distance) C4'-P energy: -20.053
bonds (distance) P-C4' energy: -29.297
flat angles C4'-P-C4' energy: -13.821
flat angles P-C4'-P energy: -15.903
tors. eta vs tors. theta energy: -26.950
Dist. restrs. and SS energy: 7.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -384.786772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.786772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.889021 (E_RNA)
where:
Base-Base interactions energy: -268.919
where: short stacking energy: -104.449
Base-Backbone interact. energy: -0.636
local terms energy: -122.334403
where:
bonds (distance) C4'-P energy: -28.240
bonds (distance) P-C4' energy: -25.776
flat angles C4'-P-C4' energy: -23.590
flat angles P-C4'-P energy: -18.171
tors. eta vs tors. theta energy: -26.558
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: 7, replica: 9
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -424.068157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.068157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.088316 (E_RNA)
where:
Base-Base interactions energy: -302.350
where: short stacking energy: -126.484
Base-Backbone interact. energy: -2.597
local terms energy: -128.072647
where:
bonds (distance) C4'-P energy: -19.341
bonds (distance) P-C4' energy: -26.168
flat angles C4'-P-C4' energy: -30.217
flat angles P-C4'-P energy: -14.872
tors. eta vs tors. theta energy: -37.475
Dist. restrs. and SS energy: 8.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -402.612590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.612590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.348543 (E_RNA)
where:
Base-Base interactions energy: -309.515
where: short stacking energy: -114.584
Base-Backbone interact. energy: -0.161
local terms energy: -106.088660
where:
bonds (distance) C4'-P energy: -19.213
bonds (distance) P-C4' energy: -22.932
flat angles C4'-P-C4' energy: -21.283
flat angles P-C4'-P energy: -15.657
tors. eta vs tors. theta energy: -27.003
Dist. restrs. and SS energy: 11.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -398.332123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.332123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.611283 (E_RNA)
where:
Base-Base interactions energy: -304.263
where: short stacking energy: -110.578
Base-Backbone interact. energy: -0.192
local terms energy: -98.225854
where:
bonds (distance) C4'-P energy: -13.281
bonds (distance) P-C4' energy: -22.840
flat angles C4'-P-C4' energy: -19.617
flat angles P-C4'-P energy: -10.731
tors. eta vs tors. theta energy: -31.756
Dist. restrs. and SS energy: 4.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -275.613258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.613258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.972364 (E_RNA)
where:
Base-Base interactions energy: -195.944
where: short stacking energy: -82.541
Base-Backbone interact. energy: -0.274
local terms energy: -93.754211
where:
bonds (distance) C4'-P energy: -21.899
bonds (distance) P-C4' energy: -18.247
flat angles C4'-P-C4' energy: -26.004
flat angles P-C4'-P energy: -5.748
tors. eta vs tors. theta energy: -21.857
Dist. restrs. and SS energy: 14.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -467.232106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.232106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.811401 (E_RNA)
where:
Base-Base interactions energy: -330.569
where: short stacking energy: -117.535
Base-Backbone interact. energy: -0.156
local terms energy: -138.086546
where:
bonds (distance) C4'-P energy: -30.292
bonds (distance) P-C4' energy: -23.494
flat angles C4'-P-C4' energy: -29.817
flat angles P-C4'-P energy: -22.644
tors. eta vs tors. theta energy: -31.839
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -470.393640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.393640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.556000 (E_RNA)
where:
Base-Base interactions energy: -342.950
where: short stacking energy: -126.829
Base-Backbone interact. energy: -0.695
local terms energy: -129.911329
where:
bonds (distance) C4'-P energy: -25.733
bonds (distance) P-C4' energy: -26.312
flat angles C4'-P-C4' energy: -25.992
flat angles P-C4'-P energy: -17.021
tors. eta vs tors. theta energy: -34.853
Dist. restrs. and SS energy: 3.162 (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: 6
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -417.027736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.027736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.760062 (E_RNA)
where:
Base-Base interactions energy: -302.734
where: short stacking energy: -99.993
Base-Backbone interact. energy: -0.294
local terms energy: -119.989901
where:
bonds (distance) C4'-P energy: -28.491
bonds (distance) P-C4' energy: -30.992
flat angles C4'-P-C4' energy: -20.112
flat angles P-C4'-P energy: -14.344
tors. eta vs tors. theta energy: -26.050
Dist. restrs. and SS energy: 5.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -420.871312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.871312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.775920 (E_RNA)
where:
Base-Base interactions energy: -324.290
where: short stacking energy: -115.762
Base-Backbone interact. energy: 0.976
local terms energy: -105.461520
where:
bonds (distance) C4'-P energy: -18.750
bonds (distance) P-C4' energy: -22.900
flat angles C4'-P-C4' energy: -24.673
flat angles P-C4'-P energy: -13.296
tors. eta vs tors. theta energy: -25.843
Dist. restrs. and SS energy: 7.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -364.840513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.840513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.515628 (E_RNA)
where:
Base-Base interactions energy: -272.845
where: short stacking energy: -109.947
Base-Backbone interact. energy: 0.452
local terms energy: -99.469133
where:
bonds (distance) C4'-P energy: -24.996
bonds (distance) P-C4' energy: -14.677
flat angles C4'-P-C4' energy: -23.754
flat angles P-C4'-P energy: -11.064
tors. eta vs tors. theta energy: -24.978
Dist. restrs. and SS energy: 6.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -400.516032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.516032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.534978 (E_RNA)
where:
Base-Base interactions energy: -290.996
where: short stacking energy: -115.114
Base-Backbone interact. energy: -0.885
local terms energy: -121.654107
where:
bonds (distance) C4'-P energy: -24.619
bonds (distance) P-C4' energy: -26.166
flat angles C4'-P-C4' energy: -24.971
flat angles P-C4'-P energy: -18.256
tors. eta vs tors. theta energy: -27.643
Dist. restrs. and SS energy: 13.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -425.040561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.040561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.403306 (E_RNA)
where:
Base-Base interactions energy: -311.663
where: short stacking energy: -109.261
Base-Backbone interact. energy: 2.267
local terms energy: -123.095269
where:
bonds (distance) C4'-P energy: -25.332
bonds (distance) P-C4' energy: -28.528
flat angles C4'-P-C4' energy: -25.616
flat angles P-C4'-P energy: -16.245
tors. eta vs tors. theta energy: -27.374
Dist. restrs. and SS energy: 7.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -417.746208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.746208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.958877 (E_RNA)
where:
Base-Base interactions energy: -316.118
where: short stacking energy: -111.319
Base-Backbone interact. energy: 1.876
local terms energy: -111.717504
where:
bonds (distance) C4'-P energy: -18.978
bonds (distance) P-C4' energy: -17.469
flat angles C4'-P-C4' energy: -26.246
flat angles P-C4'-P energy: -15.355
tors. eta vs tors. theta energy: -33.670
Dist. restrs. and SS energy: 8.213 (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: 8
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -400.543076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.543076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.151874 (E_RNA)
where:
Base-Base interactions energy: -294.467
where: short stacking energy: -106.104
Base-Backbone interact. energy: -0.226
local terms energy: -117.458221
where:
bonds (distance) C4'-P energy: -21.546
bonds (distance) P-C4' energy: -31.467
flat angles C4'-P-C4' energy: -26.144
flat angles P-C4'-P energy: -10.590
tors. eta vs tors. theta energy: -27.711
Dist. restrs. and SS energy: 11.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -279.371753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.371753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.438702 (E_RNA)
where:
Base-Base interactions energy: -214.111
where: short stacking energy: -76.358
Base-Backbone interact. energy: -0.722
local terms energy: -81.605667
where:
bonds (distance) C4'-P energy: -13.299
bonds (distance) P-C4' energy: -21.418
flat angles C4'-P-C4' energy: -21.249
flat angles P-C4'-P energy: -7.149
tors. eta vs tors. theta energy: -18.491
Dist. restrs. and SS energy: 17.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -481.976126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.976126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.216386 (E_RNA)
where:
Base-Base interactions energy: -351.181
where: short stacking energy: -126.136
Base-Backbone interact. energy: -0.225
local terms energy: -134.810162
where:
bonds (distance) C4'-P energy: -26.078
bonds (distance) P-C4' energy: -23.269
flat angles C4'-P-C4' energy: -28.017
flat angles P-C4'-P energy: -21.336
tors. eta vs tors. theta energy: -36.111
Dist. restrs. and SS energy: 4.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -454.389364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.389364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.032245 (E_RNA)
where:
Base-Base interactions energy: -324.280
where: short stacking energy: -120.610
Base-Backbone interact. energy: -1.047
local terms energy: -133.705043
where:
bonds (distance) C4'-P energy: -26.674
bonds (distance) P-C4' energy: -31.876
flat angles C4'-P-C4' energy: -31.612
flat angles P-C4'-P energy: -14.622
tors. eta vs tors. theta energy: -28.922
Dist. restrs. and SS energy: 4.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -438.667046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.667046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.167594 (E_RNA)
where:
Base-Base interactions energy: -320.382
where: short stacking energy: -124.562
Base-Backbone interact. energy: -0.393
local terms energy: -125.392646
where:
bonds (distance) C4'-P energy: -26.128
bonds (distance) P-C4' energy: -26.676
flat angles C4'-P-C4' energy: -20.832
flat angles P-C4'-P energy: -17.231
tors. eta vs tors. theta energy: -34.526
Dist. restrs. and SS energy: 7.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -425.609017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.609017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.286185 (E_RNA)
where:
Base-Base interactions energy: -313.055
where: short stacking energy: -110.065
Base-Backbone interact. energy: -0.414
local terms energy: -116.816655
where:
bonds (distance) C4'-P energy: -27.768
bonds (distance) P-C4' energy: -23.896
flat angles C4'-P-C4' energy: -18.713
flat angles P-C4'-P energy: -18.551
tors. eta vs tors. theta energy: -27.889
Dist. restrs. and SS energy: 4.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -399.053356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.053356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.682290 (E_RNA)
where:
Base-Base interactions energy: -293.409
where: short stacking energy: -98.719
Base-Backbone interact. energy: -0.385
local terms energy: -106.888689
where:
bonds (distance) C4'-P energy: -23.410
bonds (distance) P-C4' energy: -21.617
flat angles C4'-P-C4' energy: -21.836
flat angles P-C4'-P energy: -12.766
tors. eta vs tors. theta energy: -27.259
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: 6, replica: 5
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -395.844974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.844974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.698701 (E_RNA)
where:
Base-Base interactions energy: -296.773
where: short stacking energy: -113.861
Base-Backbone interact. energy: -0.831
local terms energy: -108.095263
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -21.339
flat angles C4'-P-C4' energy: -12.182
flat angles P-C4'-P energy: -20.487
tors. eta vs tors. theta energy: -28.775
Dist. restrs. and SS energy: 9.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -419.607736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.607736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.336434 (E_RNA)
where:
Base-Base interactions energy: -314.658
where: short stacking energy: -124.421
Base-Backbone interact. energy: -0.263
local terms energy: -113.415852
where:
bonds (distance) C4'-P energy: -18.243
bonds (distance) P-C4' energy: -21.616
flat angles C4'-P-C4' energy: -19.787
flat angles P-C4'-P energy: -17.765
tors. eta vs tors. theta energy: -36.004
Dist. restrs. and SS energy: 8.729 (S_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: 8
Temperature: 1.250000
Total energy: -398.760673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.760673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.015603 (E_RNA)
where:
Base-Base interactions energy: -287.956
where: short stacking energy: -113.454
Base-Backbone interact. energy: 1.453
local terms energy: -119.513314
where:
bonds (distance) C4'-P energy: -28.640
bonds (distance) P-C4' energy: -25.004
flat angles C4'-P-C4' energy: -20.016
flat angles P-C4'-P energy: -15.764
tors. eta vs tors. theta energy: -30.090
Dist. restrs. and SS energy: 7.255 (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: 8
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -402.100572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.100572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.660457 (E_RNA)
where:
Base-Base interactions energy: -283.208
where: short stacking energy: -104.994
Base-Backbone interact. energy: -1.151
local terms energy: -122.971957
where:
bonds (distance) C4'-P energy: -25.041
bonds (distance) P-C4' energy: -22.717
flat angles C4'-P-C4' energy: -26.761
flat angles P-C4'-P energy: -12.820
tors. eta vs tors. theta energy: -35.633
Dist. restrs. and SS energy: 4.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -341.780310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.780310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.357699 (E_RNA)
where:
Base-Base interactions energy: -238.634
where: short stacking energy: -93.834
Base-Backbone interact. energy: -0.568
local terms energy: -112.155412
where:
bonds (distance) C4'-P energy: -24.077
bonds (distance) P-C4' energy: -24.769
flat angles C4'-P-C4' energy: -19.035
flat angles P-C4'-P energy: -16.908
tors. eta vs tors. theta energy: -27.367
Dist. restrs. and SS energy: 9.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -487.393544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.393544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.316139 (E_RNA)
where:
Base-Base interactions energy: -346.412
where: short stacking energy: -129.072
Base-Backbone interact. energy: -0.293
local terms energy: -144.611864
where:
bonds (distance) C4'-P energy: -29.538
bonds (distance) P-C4' energy: -29.976
flat angles C4'-P-C4' energy: -28.950
flat angles P-C4'-P energy: -18.604
tors. eta vs tors. theta energy: -37.543
Dist. restrs. and SS energy: 3.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -447.504408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.504408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.756449 (E_RNA)
where:
Base-Base interactions energy: -322.015
where: short stacking energy: -120.754
Base-Backbone interact. energy: -0.346
local terms energy: -127.395738
where:
bonds (distance) C4'-P energy: -29.850
bonds (distance) P-C4' energy: -27.833
flat angles C4'-P-C4' energy: -23.835
flat angles P-C4'-P energy: -17.576
tors. eta vs tors. theta energy: -28.301
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -433.353583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.353583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.896749 (E_RNA)
where:
Base-Base interactions energy: -312.820
where: short stacking energy: -109.120
Base-Backbone interact. energy: -0.062
local terms energy: -131.014837
where:
bonds (distance) C4'-P energy: -24.020
bonds (distance) P-C4' energy: -29.795
flat angles C4'-P-C4' energy: -26.140
flat angles P-C4'-P energy: -19.090
tors. eta vs tors. theta energy: -31.970
Dist. restrs. and SS energy: 10.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -447.064995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.064995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.874425 (E_RNA)
where:
Base-Base interactions energy: -336.031
where: short stacking energy: -115.729
Base-Backbone interact. energy: -0.222
local terms energy: -115.621976
where:
bonds (distance) C4'-P energy: -15.788
bonds (distance) P-C4' energy: -28.162
flat angles C4'-P-C4' energy: -24.773
flat angles P-C4'-P energy: -15.774
tors. eta vs tors. theta energy: -31.125
Dist. restrs. and SS energy: 4.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -398.635144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.635144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.045368 (E_RNA)
where:
Base-Base interactions energy: -289.884
where: short stacking energy: -93.636
Base-Backbone interact. energy: 0.558
local terms energy: -111.718773
where:
bonds (distance) C4'-P energy: -26.214
bonds (distance) P-C4' energy: -30.917
flat angles C4'-P-C4' energy: -21.203
flat angles P-C4'-P energy: -8.106
tors. eta vs tors. theta energy: -25.278
Dist. restrs. and SS energy: 2.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -462.144017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.144017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.940293 (E_RNA)
where:
Base-Base interactions energy: -330.145
where: short stacking energy: -119.237
Base-Backbone interact. energy: -0.331
local terms energy: -135.386783
where:
bonds (distance) C4'-P energy: -23.605
bonds (distance) P-C4' energy: -31.932
flat angles C4'-P-C4' energy: -24.047
flat angles P-C4'-P energy: -18.042
tors. eta vs tors. theta energy: -37.761
Dist. restrs. and SS energy: 1.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -387.592981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.592981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.612268 (E_RNA)
where:
Base-Base interactions energy: -298.617
where: short stacking energy: -101.415
Base-Backbone interact. energy: -0.305
local terms energy: -93.689983
where:
bonds (distance) C4'-P energy: -23.117
bonds (distance) P-C4' energy: -20.013
flat angles C4'-P-C4' energy: -17.367
flat angles P-C4'-P energy: -10.548
tors. eta vs tors. theta energy: -22.644
Dist. restrs. and SS energy: 5.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -418.812740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.812740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.769128 (E_RNA)
where:
Base-Base interactions energy: -301.343
where: short stacking energy: -117.976
Base-Backbone interact. energy: -0.201
local terms energy: -124.225479
where:
bonds (distance) C4'-P energy: -25.650
bonds (distance) P-C4' energy: -29.632
flat angles C4'-P-C4' energy: -20.595
flat angles P-C4'-P energy: -17.555
tors. eta vs tors. theta energy: -30.794
Dist. restrs. and SS energy: 6.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -398.573688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.573688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.202043 (E_RNA)
where:
Base-Base interactions energy: -284.788
where: short stacking energy: -100.797
Base-Backbone interact. energy: -0.450
local terms energy: -120.144209
where:
bonds (distance) C4'-P energy: -26.271
bonds (distance) P-C4' energy: -25.743
flat angles C4'-P-C4' energy: -22.675
flat angles P-C4'-P energy: -19.938
tors. eta vs tors. theta energy: -25.517
Dist. restrs. and SS energy: 6.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -333.066832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.066832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.603619 (E_RNA)
where:
Base-Base interactions energy: -246.230
where: short stacking energy: -86.767
Base-Backbone interact. energy: -0.869
local terms energy: -95.504488
where:
bonds (distance) C4'-P energy: -26.777
bonds (distance) P-C4' energy: -23.187
flat angles C4'-P-C4' energy: -16.032
flat angles P-C4'-P energy: -7.452
tors. eta vs tors. theta energy: -22.057
Dist. restrs. and SS energy: 9.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -482.791336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.791336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.480669 (E_RNA)
where:
Base-Base interactions energy: -349.214
where: short stacking energy: -130.600
Base-Backbone interact. energy: -0.121
local terms energy: -137.145196
where:
bonds (distance) C4'-P energy: -26.318
bonds (distance) P-C4' energy: -25.169
flat angles C4'-P-C4' energy: -28.179
flat angles P-C4'-P energy: -22.255
tors. eta vs tors. theta energy: -35.223
Dist. restrs. and SS energy: 3.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -439.544833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.544833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.751250 (E_RNA)
where:
Base-Base interactions energy: -327.567
where: short stacking energy: -112.021
Base-Backbone interact. energy: 0.683
local terms energy: -119.867534
where:
bonds (distance) C4'-P energy: -23.445
bonds (distance) P-C4' energy: -23.695
flat angles C4'-P-C4' energy: -30.256
flat angles P-C4'-P energy: -12.908
tors. eta vs tors. theta energy: -29.564
Dist. restrs. and SS energy: 7.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -467.679773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.679773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.879715 (E_RNA)
where:
Base-Base interactions energy: -342.035
where: short stacking energy: -125.086
Base-Backbone interact. energy: -1.967
local terms energy: -132.877005
where:
bonds (distance) C4'-P energy: -25.475
bonds (distance) P-C4' energy: -25.994
flat angles C4'-P-C4' energy: -28.219
flat angles P-C4'-P energy: -18.369
tors. eta vs tors. theta energy: -34.821
Dist. restrs. and SS energy: 9.200 (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: 6
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -440.195040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.195040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.621165 (E_RNA)
where:
Base-Base interactions energy: -333.519
where: short stacking energy: -113.934
Base-Backbone interact. energy: -0.088
local terms energy: -111.014447
where:
bonds (distance) C4'-P energy: -26.669
bonds (distance) P-C4' energy: -23.735
flat angles C4'-P-C4' energy: -16.195
flat angles P-C4'-P energy: -13.392
tors. eta vs tors. theta energy: -31.024
Dist. restrs. and SS energy: 4.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -463.338781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.338781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.105711 (E_RNA)
where:
Base-Base interactions energy: -333.513
where: short stacking energy: -117.261
Base-Backbone interact. energy: -0.128
local terms energy: -131.465160
where:
bonds (distance) C4'-P energy: -26.982
bonds (distance) P-C4' energy: -21.318
flat angles C4'-P-C4' energy: -26.231
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -35.658
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: 6, replica: 1
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -424.364664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.364664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.024446 (E_RNA)
where:
Base-Base interactions energy: -307.857
where: short stacking energy: -114.668
Base-Backbone interact. energy: -0.337
local terms energy: -124.830118
where:
bonds (distance) C4'-P energy: -25.115
bonds (distance) P-C4' energy: -26.298
flat angles C4'-P-C4' energy: -25.423
flat angles P-C4'-P energy: -13.351
tors. eta vs tors. theta energy: -34.643
Dist. restrs. and SS energy: 8.660 (S_DIST_RNA)
chem. 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: -437.287877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.287877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.887293 (E_RNA)
where:
Base-Base interactions energy: -307.896
where: short stacking energy: -124.009
Base-Backbone interact. energy: -0.614
local terms energy: -136.377923
where:
bonds (distance) C4'-P energy: -29.929
bonds (distance) P-C4' energy: -25.610
flat angles C4'-P-C4' energy: -27.317
flat angles P-C4'-P energy: -19.404
tors. eta vs tors. theta energy: -34.119
Dist. restrs. and SS energy: 7.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -411.003891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.003891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.076920 (E_RNA)
where:
Base-Base interactions energy: -310.068
where: short stacking energy: -109.800
Base-Backbone interact. energy: -0.375
local terms energy: -106.634267
where:
bonds (distance) C4'-P energy: -25.375
bonds (distance) P-C4' energy: -14.477
flat angles C4'-P-C4' energy: -15.778
flat angles P-C4'-P energy: -18.694
tors. eta vs tors. theta energy: -32.311
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: 9, replica: 9
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -412.628441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.628441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.868594 (E_RNA)
where:
Base-Base interactions energy: -298.696
where: short stacking energy: -124.110
Base-Backbone interact. energy: 3.234
local terms energy: -122.406622
where:
bonds (distance) C4'-P energy: -18.592
bonds (distance) P-C4' energy: -26.224
flat angles C4'-P-C4' energy: -30.321
flat angles P-C4'-P energy: -14.821
tors. eta vs tors. theta energy: -32.449
Dist. restrs. and SS energy: 5.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -364.297645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.297645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.378918 (E_RNA)
where:
Base-Base interactions energy: -271.023
where: short stacking energy: -87.485
Base-Backbone interact. energy: -0.680
local terms energy: -101.675310
where:
bonds (distance) C4'-P energy: -27.459
bonds (distance) P-C4' energy: -22.144
flat angles C4'-P-C4' energy: -14.917
flat angles P-C4'-P energy: -12.296
tors. eta vs tors. theta energy: -24.859
Dist. restrs. and SS energy: 9.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -502.059000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.059000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.380356 (E_RNA)
where:
Base-Base interactions energy: -362.317
where: short stacking energy: -126.533
Base-Backbone interact. energy: -0.205
local terms energy: -140.858705
where:
bonds (distance) C4'-P energy: -19.802
bonds (distance) P-C4' energy: -30.889
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -20.460
tors. eta vs tors. theta energy: -37.557
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -486.786957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.786957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.700894 (E_RNA)
where:
Base-Base interactions energy: -360.874
where: short stacking energy: -136.531
Base-Backbone interact. energy: 0.613
local terms energy: -134.439978
where:
bonds (distance) C4'-P energy: -22.157
bonds (distance) P-C4' energy: -30.559
flat angles C4'-P-C4' energy: -31.306
flat angles P-C4'-P energy: -13.992
tors. eta vs tors. theta energy: -36.426
Dist. restrs. and SS energy: 7.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -436.280355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.280355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.967341 (E_RNA)
where:
Base-Base interactions energy: -321.739
where: short stacking energy: -115.630
Base-Backbone interact. energy: -0.070
local terms energy: -118.158578
where:
bonds (distance) C4'-P energy: -25.610
bonds (distance) P-C4' energy: -29.889
flat angles C4'-P-C4' energy: -23.074
flat angles P-C4'-P energy: -9.617
tors. eta vs tors. theta energy: -29.969
Dist. restrs. and SS energy: 3.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -474.244596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.244596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.284938 (E_RNA)
where:
Base-Base interactions energy: -348.750
where: short stacking energy: -136.403
Base-Backbone interact. energy: -0.177
local terms energy: -129.805285
where:
bonds (distance) C4'-P energy: -12.703
bonds (distance) P-C4' energy: -28.226
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -17.419
tors. eta vs tors. theta energy: -41.034
Dist. restrs. and SS energy: 4.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -428.487588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.487588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.646638 (E_RNA)
where:
Base-Base interactions energy: -319.463
where: short stacking energy: -107.507
Base-Backbone interact. energy: -0.407
local terms energy: -113.991060
where:
bonds (distance) C4'-P energy: -25.518
bonds (distance) P-C4' energy: -24.286
flat angles C4'-P-C4' energy: -19.838
flat angles P-C4'-P energy: -15.927
tors. eta vs tors. theta energy: -28.422
Dist. restrs. and SS energy: 2.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.215 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -435.330415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.330415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.139565 (E_RNA)
where:
Base-Base interactions energy: -326.545
where: short stacking energy: -121.291
Base-Backbone interact. energy: -0.802
local terms energy: -116.792959
where:
bonds (distance) C4'-P energy: -16.278
bonds (distance) P-C4' energy: -26.334
flat angles C4'-P-C4' energy: -21.871
flat angles P-C4'-P energy: -21.030
tors. eta vs tors. theta energy: -31.281
Dist. restrs. and SS energy: 8.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -440.353377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.353377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.857040 (E_RNA)
where:
Base-Base interactions energy: -328.643
where: short stacking energy: -133.654
Base-Backbone interact. energy: -0.388
local terms energy: -117.826270
where:
bonds (distance) C4'-P energy: -22.153
bonds (distance) P-C4' energy: -17.844
flat angles C4'-P-C4' energy: -18.914
flat angles P-C4'-P energy: -20.486
tors. eta vs tors. theta energy: -38.430
Dist. restrs. and SS energy: 6.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -418.419005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.419005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.110821 (E_RNA)
where:
Base-Base interactions energy: -309.069
where: short stacking energy: -120.274
Base-Backbone interact. energy: 0.906
local terms energy: -116.948482
where:
bonds (distance) C4'-P energy: -22.100
bonds (distance) P-C4' energy: -18.915
flat angles C4'-P-C4' energy: -26.114
flat angles P-C4'-P energy: -16.902
tors. eta vs tors. theta energy: -32.917
Dist. restrs. and SS energy: 6.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -419.825285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.825285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.793510 (E_RNA)
where:
Base-Base interactions energy: -285.996
where: short stacking energy: -102.576
Base-Backbone interact. energy: -0.213
local terms energy: -145.295144
where:
bonds (distance) C4'-P energy: -29.976
bonds (distance) P-C4' energy: -29.530
flat angles C4'-P-C4' energy: -27.382
flat angles P-C4'-P energy: -24.373
tors. eta vs tors. theta energy: -34.034
Dist. restrs. and SS energy: 10.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -379.043274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.043274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.517874 (E_RNA)
where:
Base-Base interactions energy: -273.941
where: short stacking energy: -104.717
Base-Backbone interact. energy: -0.855
local terms energy: -117.721590
where:
bonds (distance) C4'-P energy: -21.818
bonds (distance) P-C4' energy: -22.397
flat angles C4'-P-C4' energy: -25.200
flat angles P-C4'-P energy: -18.664
tors. eta vs tors. theta energy: -29.642
Dist. restrs. and SS energy: 13.475 (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: 7
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -505.113253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.113253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.005436 (E_RNA)
where:
Base-Base interactions energy: -367.209
where: short stacking energy: -136.074
Base-Backbone interact. energy: -1.614
local terms energy: -142.181781
where:
bonds (distance) C4'-P energy: -29.958
bonds (distance) P-C4' energy: -28.401
flat angles C4'-P-C4' energy: -29.786
flat angles P-C4'-P energy: -16.969
tors. eta vs tors. theta energy: -37.069
Dist. restrs. and SS energy: 5.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -489.422117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.422117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.676012 (E_RNA)
where:
Base-Base interactions energy: -350.776
where: short stacking energy: -126.140
Base-Backbone interact. energy: -0.147
local terms energy: -141.753147
where:
bonds (distance) C4'-P energy: -30.250
bonds (distance) P-C4' energy: -29.275
flat angles C4'-P-C4' energy: -25.473
flat angles P-C4'-P energy: -17.493
tors. eta vs tors. theta energy: -39.262
Dist. restrs. and SS energy: 3.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -487.067990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.067990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.163746 (E_RNA)
where:
Base-Base interactions energy: -356.203
where: short stacking energy: -139.475
Base-Backbone interact. energy: -0.296
local terms energy: -134.665155
where:
bonds (distance) C4'-P energy: -27.514
bonds (distance) P-C4' energy: -26.313
flat angles C4'-P-C4' energy: -23.857
flat angles P-C4'-P energy: -17.329
tors. eta vs tors. theta energy: -39.652
Dist. restrs. and SS energy: 4.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -436.218095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.218095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.214145 (E_RNA)
where:
Base-Base interactions energy: -321.942
where: short stacking energy: -114.666
Base-Backbone interact. energy: 2.633
local terms energy: -118.905431
where:
bonds (distance) C4'-P energy: -18.335
bonds (distance) P-C4' energy: -27.820
flat angles C4'-P-C4' energy: -29.081
flat angles P-C4'-P energy: -16.295
tors. eta vs tors. theta energy: -27.373
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -430.312382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.312382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.700762 (E_RNA)
where:
Base-Base interactions energy: -315.449
where: short stacking energy: -117.811
Base-Backbone interact. energy: -0.256
local terms energy: -126.116439
where:
bonds (distance) C4'-P energy: -23.954
bonds (distance) P-C4' energy: -25.749
flat angles C4'-P-C4' energy: -22.381
flat angles P-C4'-P energy: -20.388
tors. eta vs tors. theta energy: -33.646
Dist. restrs. and SS energy: 5.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.121 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -450.860876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.860876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.792036 (E_RNA)
where:
Base-Base interactions energy: -334.763
where: short stacking energy: -121.327
Base-Backbone interact. energy: -0.706
local terms energy: -117.323045
where:
bonds (distance) C4'-P energy: -22.054
bonds (distance) P-C4' energy: -21.211
flat angles C4'-P-C4' energy: -20.687
flat angles P-C4'-P energy: -17.436
tors. eta vs tors. theta energy: -35.936
Dist. restrs. and SS energy: 1.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -409.491472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.491472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.933638 (E_RNA)
where:
Base-Base interactions energy: -309.304
where: short stacking energy: -118.110
Base-Backbone interact. energy: -0.651
local terms energy: -109.285658
where:
bonds (distance) C4'-P energy: -23.528
bonds (distance) P-C4' energy: -15.353
flat angles C4'-P-C4' energy: -24.687
flat angles P-C4'-P energy: -18.222
tors. eta vs tors. theta energy: -27.496
Dist. restrs. and SS energy: 9.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -434.321603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.321603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.771926 (E_RNA)
where:
Base-Base interactions energy: -314.368
where: short stacking energy: -117.848
Base-Backbone interact. energy: -0.862
local terms energy: -122.542345
where:
bonds (distance) C4'-P energy: -18.398
bonds (distance) P-C4' energy: -22.314
flat angles C4'-P-C4' energy: -26.018
flat angles P-C4'-P energy: -18.108
tors. eta vs tors. theta energy: -37.705
Dist. restrs. and SS energy: 3.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -434.173361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.173361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.364833 (E_RNA)
where:
Base-Base interactions energy: -324.998
where: short stacking energy: -129.182
Base-Backbone interact. energy: -0.655
local terms energy: -114.712534
where:
bonds (distance) C4'-P energy: -22.336
bonds (distance) P-C4' energy: -22.779
flat angles C4'-P-C4' energy: -25.357
flat angles P-C4'-P energy: -11.522
tors. eta vs tors. theta energy: -32.717
Dist. restrs. and SS energy: 6.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -375.391301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.391301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.320448 (E_RNA)
where:
Base-Base interactions energy: -271.116
where: short stacking energy: -95.406
Base-Backbone interact. energy: -0.711
local terms energy: -113.493982
where:
bonds (distance) C4'-P energy: -27.271
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -23.874
flat angles P-C4'-P energy: -8.410
tors. eta vs tors. theta energy: -24.057
Dist. restrs. and SS energy: 9.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -496.144938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.144938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.312515 (E_RNA)
where:
Base-Base interactions energy: -366.931
where: short stacking energy: -134.950
Base-Backbone interact. energy: -0.532
local terms energy: -136.849833
where:
bonds (distance) C4'-P energy: -30.615
bonds (distance) P-C4' energy: -25.252
flat angles C4'-P-C4' energy: -25.153
flat angles P-C4'-P energy: -20.857
tors. eta vs tors. theta energy: -34.973
Dist. restrs. and SS energy: 8.168 (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: 4
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -495.314583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.314583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.417555 (E_RNA)
where:
Base-Base interactions energy: -356.424
where: short stacking energy: -134.960
Base-Backbone interact. energy: -0.123
local terms energy: -143.551933
where:
bonds (distance) C4'-P energy: -25.547
bonds (distance) P-C4' energy: -30.262
flat angles C4'-P-C4' energy: -29.508
flat angles P-C4'-P energy: -14.072
tors. eta vs tors. theta energy: -44.163
Dist. restrs. and SS energy: 4.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -469.635268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.635268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.177226 (E_RNA)
where:
Base-Base interactions energy: -341.888
where: short stacking energy: -129.289
Base-Backbone interact. energy: -0.352
local terms energy: -132.937285
where:
bonds (distance) C4'-P energy: -25.541
bonds (distance) P-C4' energy: -30.339
flat angles C4'-P-C4' energy: -32.572
flat angles P-C4'-P energy: -10.455
tors. eta vs tors. theta energy: -34.031
Dist. restrs. and SS energy: 5.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -506.638421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.638421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.529587 (E_RNA)
where:
Base-Base interactions energy: -375.660
where: short stacking energy: -139.535
Base-Backbone interact. energy: -0.259
local terms energy: -131.610203
where:
bonds (distance) C4'-P energy: -19.516
bonds (distance) P-C4' energy: -31.188
flat angles C4'-P-C4' energy: -25.718
flat angles P-C4'-P energy: -18.056
tors. eta vs tors. theta energy: -37.132
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -437.069410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.069410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.074310 (E_RNA)
where:
Base-Base interactions energy: -323.307
where: short stacking energy: -114.022
Base-Backbone interact. energy: 4.202
local terms energy: -119.969292
where:
bonds (distance) C4'-P energy: -19.150
bonds (distance) P-C4' energy: -30.280
flat angles C4'-P-C4' energy: -30.598
flat angles P-C4'-P energy: -17.132
tors. eta vs tors. theta energy: -22.809
Dist. restrs. and SS energy: 2.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -498.998641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.998641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.450917 (E_RNA)
where:
Base-Base interactions energy: -366.174
where: short stacking energy: -138.235
Base-Backbone interact. energy: -0.095
local terms energy: -133.181591
where:
bonds (distance) C4'-P energy: -22.860
bonds (distance) P-C4' energy: -24.637
flat angles C4'-P-C4' energy: -28.610
flat angles P-C4'-P energy: -17.252
tors. eta vs tors. theta energy: -39.823
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -429.106754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.106754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.084278 (E_RNA)
where:
Base-Base interactions energy: -319.294
where: short stacking energy: -124.400
Base-Backbone interact. energy: 1.592
local terms energy: -116.382807
where:
bonds (distance) C4'-P energy: -30.032
bonds (distance) P-C4' energy: -22.697
flat angles C4'-P-C4' energy: -17.086
flat angles P-C4'-P energy: -16.678
tors. eta vs tors. theta energy: -29.889
Dist. restrs. and SS energy: 4.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -432.679643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.679643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.115019 (E_RNA)
where:
Base-Base interactions energy: -314.657
where: short stacking energy: -133.734
Base-Backbone interact. energy: -0.211
local terms energy: -122.247141
where:
bonds (distance) C4'-P energy: -29.195
bonds (distance) P-C4' energy: -22.237
flat angles C4'-P-C4' energy: -18.808
flat angles P-C4'-P energy: -18.067
tors. eta vs tors. theta energy: -33.939
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: 9, replica: 8
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -438.988428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.988428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.857516 (E_RNA)
where:
Base-Base interactions energy: -313.112
where: short stacking energy: -117.208
Base-Backbone interact. energy: -0.510
local terms energy: -130.234941
where:
bonds (distance) C4'-P energy: -24.476
bonds (distance) P-C4' energy: -24.657
flat angles C4'-P-C4' energy: -24.813
flat angles P-C4'-P energy: -19.401
tors. eta vs tors. theta energy: -36.888
Dist. restrs. and SS energy: 4.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -377.389840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.389840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.059363 (E_RNA)
where:
Base-Base interactions energy: -275.030
where: short stacking energy: -99.551
Base-Backbone interact. energy: -0.480
local terms energy: -114.037490
where:
bonds (distance) C4'-P energy: -17.176
bonds (distance) P-C4' energy: -23.607
flat angles C4'-P-C4' energy: -23.913
flat angles P-C4'-P energy: -21.164
tors. eta vs tors. theta energy: -28.177
Dist. restrs. and SS energy: 8.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.488 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -492.248813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.248813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.520936 (E_RNA)
where:
Base-Base interactions energy: -358.636
where: short stacking energy: -130.856
Base-Backbone interact. energy: -0.786
local terms energy: -137.306697
where:
bonds (distance) C4'-P energy: -25.142
bonds (distance) P-C4' energy: -27.484
flat angles C4'-P-C4' energy: -27.602
flat angles P-C4'-P energy: -20.175
tors. eta vs tors. theta energy: -36.904
Dist. restrs. and SS energy: 4.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -474.246694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.246694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.978741 (E_RNA)
where:
Base-Base interactions energy: -343.234
where: short stacking energy: -134.258
Base-Backbone interact. energy: -0.196
local terms energy: -137.548665
where:
bonds (distance) C4'-P energy: -26.369
bonds (distance) P-C4' energy: -27.931
flat angles C4'-P-C4' energy: -31.291
flat angles P-C4'-P energy: -13.531
tors. eta vs tors. theta energy: -38.427
Dist. restrs. and SS energy: 6.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -493.310049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.310049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.968065 (E_RNA)
where:
Base-Base interactions energy: -359.340
where: short stacking energy: -130.054
Base-Backbone interact. energy: 0.663
local terms energy: -136.291159
where:
bonds (distance) C4'-P energy: -30.475
bonds (distance) P-C4' energy: -23.513
flat angles C4'-P-C4' energy: -30.672
flat angles P-C4'-P energy: -16.215
tors. eta vs tors. theta energy: -35.417
Dist. restrs. and SS energy: 1.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -465.619612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.619612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.656274 (E_RNA)
where:
Base-Base interactions energy: -337.191
where: short stacking energy: -115.473
Base-Backbone interact. energy: -0.593
local terms energy: -131.872081
where:
bonds (distance) C4'-P energy: -25.212
bonds (distance) P-C4' energy: -26.185
flat angles C4'-P-C4' energy: -28.829
flat angles P-C4'-P energy: -20.856
tors. eta vs tors. theta energy: -30.790
Dist. restrs. and SS energy: 4.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -502.862566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.862566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.489234 (E_RNA)
where:
Base-Base interactions energy: -365.979
where: short stacking energy: -146.081
Base-Backbone interact. energy: -0.149
local terms energy: -137.361402
where:
bonds (distance) C4'-P energy: -21.725
bonds (distance) P-C4' energy: -20.196
flat angles C4'-P-C4' energy: -29.562
flat angles P-C4'-P energy: -23.764
tors. eta vs tors. theta energy: -42.115
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: 6, replica: 3
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -418.372888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.372888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.018598 (E_RNA)
where:
Base-Base interactions energy: -304.633
where: short stacking energy: -114.458
Base-Backbone interact. energy: -0.480
local terms energy: -118.107744
where:
bonds (distance) C4'-P energy: -24.965
bonds (distance) P-C4' energy: -26.389
flat angles C4'-P-C4' energy: -26.911
flat angles P-C4'-P energy: -12.434
tors. eta vs tors. theta energy: -27.408
Dist. restrs. and SS energy: 4.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -447.952575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.952575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.353600 (E_RNA)
where:
Base-Base interactions energy: -320.466
where: short stacking energy: -126.817
Base-Backbone interact. energy: -1.367
local terms energy: -131.520794
where:
bonds (distance) C4'-P energy: -25.189
bonds (distance) P-C4' energy: -31.454
flat angles C4'-P-C4' energy: -27.288
flat angles P-C4'-P energy: -15.143
tors. eta vs tors. theta energy: -32.447
Dist. restrs. and SS energy: 5.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -402.616096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.616096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.955380 (E_RNA)
where:
Base-Base interactions energy: -295.234
where: short stacking energy: -118.723
Base-Backbone interact. energy: 2.345
local terms energy: -117.066049
where:
bonds (distance) C4'-P energy: -13.268
bonds (distance) P-C4' energy: -28.945
flat angles C4'-P-C4' energy: -26.162
flat angles P-C4'-P energy: -17.933
tors. eta vs tors. theta energy: -30.758
Dist. restrs. and SS energy: 7.339 (S_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: 14
Temperature: 1.300000
Total energy: -433.019570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.019570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.181330 (E_RNA)
where:
Base-Base interactions energy: -316.597
where: short stacking energy: -115.286
Base-Backbone interact. energy: -0.390
local terms energy: -125.194706
where:
bonds (distance) C4'-P energy: -15.847
bonds (distance) P-C4' energy: -24.982
flat angles C4'-P-C4' energy: -29.740
flat angles P-C4'-P energy: -15.439
tors. eta vs tors. theta energy: -39.187
Dist. restrs. and SS energy: 9.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -377.383316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.383316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.700391 (E_RNA)
where:
Base-Base interactions energy: -270.408
where: short stacking energy: -93.932
Base-Backbone interact. energy: 2.135
local terms energy: -116.426954
where:
bonds (distance) C4'-P energy: -27.224
bonds (distance) P-C4' energy: -23.773
flat angles C4'-P-C4' energy: -15.932
flat angles P-C4'-P energy: -20.261
tors. eta vs tors. theta energy: -29.237
Dist. restrs. and SS energy: 7.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -498.936678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.936678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.313233 (E_RNA)
where:
Base-Base interactions energy: -360.070
where: short stacking energy: -140.569
Base-Backbone interact. energy: -0.370
local terms energy: -143.873067
where:
bonds (distance) C4'-P energy: -25.849
bonds (distance) P-C4' energy: -28.499
flat angles C4'-P-C4' energy: -27.350
flat angles P-C4'-P energy: -23.784
tors. eta vs tors. theta energy: -38.391
Dist. restrs. and SS energy: 5.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -501.460031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.460031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.047861 (E_RNA)
where:
Base-Base interactions energy: -368.305
where: short stacking energy: -138.247
Base-Backbone interact. energy: -0.159
local terms energy: -133.583876
where:
bonds (distance) C4'-P energy: -23.667
bonds (distance) P-C4' energy: -27.044
flat angles C4'-P-C4' energy: -25.467
flat angles P-C4'-P energy: -18.258
tors. eta vs tors. theta energy: -39.148
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -471.229562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.229562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.235154 (E_RNA)
where:
Base-Base interactions energy: -333.419
where: short stacking energy: -126.835
Base-Backbone interact. energy: -0.625
local terms energy: -144.190679
where:
bonds (distance) C4'-P energy: -30.406
bonds (distance) P-C4' energy: -27.998
flat angles C4'-P-C4' energy: -23.909
flat angles P-C4'-P energy: -20.502
tors. eta vs tors. theta energy: -41.377
Dist. restrs. and SS energy: 7.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -537.314829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.314829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.523911 (E_RNA)
where:
Base-Base interactions energy: -380.352
where: short stacking energy: -144.775
Base-Backbone interact. energy: -0.368
local terms energy: -156.804093
where:
bonds (distance) C4'-P energy: -27.452
bonds (distance) P-C4' energy: -30.356
flat angles C4'-P-C4' energy: -31.513
flat angles P-C4'-P energy: -22.333
tors. eta vs tors. theta energy: -45.149
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: 2
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -462.801024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.801024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.426592 (E_RNA)
where:
Base-Base interactions energy: -339.316
where: short stacking energy: -129.745
Base-Backbone interact. energy: -0.216
local terms energy: -130.894452
where:
bonds (distance) C4'-P energy: -24.233
bonds (distance) P-C4' energy: -21.846
flat angles C4'-P-C4' energy: -29.845
flat angles P-C4'-P energy: -20.448
tors. eta vs tors. theta energy: -34.524
Dist. restrs. and SS energy: 7.626 (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: 15
Temperature: 1.150000
Total energy: -456.196820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.196820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.139031 (E_RNA)
where:
Base-Base interactions energy: -332.492
where: short stacking energy: -133.081
Base-Backbone interact. energy: 1.168
local terms energy: -130.171350
where:
bonds (distance) C4'-P energy: -22.287
bonds (distance) P-C4' energy: -30.313
flat angles C4'-P-C4' energy: -21.237
flat angles P-C4'-P energy: -20.069
tors. eta vs tors. theta energy: -36.265
Dist. restrs. and SS energy: 4.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -415.732911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.732911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.185728 (E_RNA)
where:
Base-Base interactions energy: -313.233
where: short stacking energy: -109.791
Base-Backbone interact. energy: -0.012
local terms energy: -108.940879
where:
bonds (distance) C4'-P energy: -17.600
bonds (distance) P-C4' energy: -26.377
flat angles C4'-P-C4' energy: -19.772
flat angles P-C4'-P energy: -15.490
tors. eta vs tors. theta energy: -29.702
Dist. restrs. and SS energy: 6.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -466.519243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.519243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.940995 (E_RNA)
where:
Base-Base interactions energy: -338.314
where: short stacking energy: -119.505
Base-Backbone interact. energy: -0.948
local terms energy: -128.678636
where:
bonds (distance) C4'-P energy: -25.785
bonds (distance) P-C4' energy: -26.498
flat angles C4'-P-C4' energy: -23.598
flat angles P-C4'-P energy: -14.632
tors. eta vs tors. theta energy: -38.165
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -372.795085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.795085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.919561 (E_RNA)
where:
Base-Base interactions energy: -275.227
where: short stacking energy: -109.231
Base-Backbone interact. energy: 6.421
local terms energy: -110.113465
where:
bonds (distance) C4'-P energy: -22.880
bonds (distance) P-C4' energy: -21.930
flat angles C4'-P-C4' energy: -24.552
flat angles P-C4'-P energy: -11.277
tors. eta vs tors. theta energy: -29.474
Dist. restrs. and SS energy: 6.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -429.242809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.242809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.086378 (E_RNA)
where:
Base-Base interactions energy: -327.666
where: short stacking energy: -115.703
Base-Backbone interact. energy: 1.238
local terms energy: -109.313591
where:
bonds (distance) C4'-P energy: -19.955
bonds (distance) P-C4' energy: -25.478
flat angles C4'-P-C4' energy: -18.636
flat angles P-C4'-P energy: -11.988
tors. eta vs tors. theta energy: -33.257
Dist. restrs. and SS energy: 4.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -503.937149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.937149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.938019 (E_RNA)
where:
Base-Base interactions energy: -367.415
where: short stacking energy: -142.264
Base-Backbone interact. energy: -0.107
local terms energy: -138.755424
where:
bonds (distance) C4'-P energy: -26.242
bonds (distance) P-C4' energy: -27.298
flat angles C4'-P-C4' energy: -27.818
flat angles P-C4'-P energy: -16.261
tors. eta vs tors. theta energy: -41.137
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -507.597786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.597786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.365104 (E_RNA)
where:
Base-Base interactions energy: -358.895
where: short stacking energy: -138.369
Base-Backbone interact. energy: -0.498
local terms energy: -151.972122
where:
bonds (distance) C4'-P energy: -32.664
bonds (distance) P-C4' energy: -29.757
flat angles C4'-P-C4' energy: -33.615
flat angles P-C4'-P energy: -18.007
tors. eta vs tors. theta energy: -37.929
Dist. restrs. and SS energy: 3.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -541.685950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.685950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.848369 (E_RNA)
where:
Base-Base interactions energy: -392.886
where: short stacking energy: -151.113
Base-Backbone interact. energy: -0.242
local terms energy: -148.721135
where:
bonds (distance) C4'-P energy: -27.964
bonds (distance) P-C4' energy: -26.180
flat angles C4'-P-C4' energy: -32.519
flat angles P-C4'-P energy: -19.129
tors. eta vs tors. theta energy: -42.930
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: 4, replica: 7
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -464.107434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.107434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.687629 (E_RNA)
where:
Base-Base interactions energy: -345.552
where: short stacking energy: -120.904
Base-Backbone interact. energy: 1.755
local terms energy: -122.890352
where:
bonds (distance) C4'-P energy: -29.224
bonds (distance) P-C4' energy: -15.248
flat angles C4'-P-C4' energy: -23.328
flat angles P-C4'-P energy: -18.645
tors. eta vs tors. theta energy: -36.445
Dist. restrs. and SS energy: 2.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -480.140484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.140484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.458464 (E_RNA)
where:
Base-Base interactions energy: -338.991
where: short stacking energy: -134.402
Base-Backbone interact. energy: -0.311
local terms energy: -146.156749
where:
bonds (distance) C4'-P energy: -27.325
bonds (distance) P-C4' energy: -29.897
flat angles C4'-P-C4' energy: -30.541
flat angles P-C4'-P energy: -20.253
tors. eta vs tors. theta energy: -38.141
Dist. restrs. and SS energy: 5.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -443.109288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.109288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.891441 (E_RNA)
where:
Base-Base interactions energy: -321.637
where: short stacking energy: -113.042
Base-Backbone interact. energy: -1.907
local terms energy: -123.346706
where:
bonds (distance) C4'-P energy: -14.908
bonds (distance) P-C4' energy: -27.953
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -20.165
tors. eta vs tors. theta energy: -30.948
Dist. restrs. and SS energy: 3.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -448.381076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.381076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.706274 (E_RNA)
where:
Base-Base interactions energy: -342.624
where: short stacking energy: -130.246
Base-Backbone interact. energy: -0.154
local terms energy: -111.928414
where:
bonds (distance) C4'-P energy: -17.282
bonds (distance) P-C4' energy: -22.707
flat angles C4'-P-C4' energy: -22.435
flat angles P-C4'-P energy: -14.054
tors. eta vs tors. theta energy: -35.450
Dist. restrs. and SS energy: 6.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -396.288405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.288405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.689344 (E_RNA)
where:
Base-Base interactions energy: -288.490
where: short stacking energy: -118.086
Base-Backbone interact. energy: -1.375
local terms energy: -116.824046
where:
bonds (distance) C4'-P energy: -13.780
bonds (distance) P-C4' energy: -27.553
flat angles C4'-P-C4' energy: -27.794
flat angles P-C4'-P energy: -18.708
tors. eta vs tors. theta energy: -28.989
Dist. restrs. and SS energy: 10.401 (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: 10
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -432.572650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.572650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.342043 (E_RNA)
where:
Base-Base interactions energy: -317.853
where: short stacking energy: -111.514
Base-Backbone interact. energy: -0.304
local terms energy: -116.184554
where:
bonds (distance) C4'-P energy: -20.513
bonds (distance) P-C4' energy: -26.332
flat angles C4'-P-C4' energy: -17.749
flat angles P-C4'-P energy: -17.280
tors. eta vs tors. theta energy: -34.311
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -373.189097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.189097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.100434 (E_RNA)
where:
Base-Base interactions energy: -273.845
where: short stacking energy: -89.951
Base-Backbone interact. energy: 6.078
local terms energy: -112.333610
where:
bonds (distance) C4'-P energy: -20.596
bonds (distance) P-C4' energy: -27.335
flat angles C4'-P-C4' energy: -26.106
flat angles P-C4'-P energy: -13.974
tors. eta vs tors. theta energy: -24.323
Dist. restrs. and SS energy: 6.911 (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: 6
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -506.013981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.013981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.428233 (E_RNA)
where:
Base-Base interactions energy: -366.547
where: short stacking energy: -137.745
Base-Backbone interact. energy: 0.509
local terms energy: -141.738810
where:
bonds (distance) C4'-P energy: -29.061
bonds (distance) P-C4' energy: -28.542
flat angles C4'-P-C4' energy: -28.727
flat angles P-C4'-P energy: -17.255
tors. eta vs tors. theta energy: -38.155
Dist. restrs. and SS energy: 1.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -547.018022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.018022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.668863 (E_RNA)
where:
Base-Base interactions energy: -388.975
where: short stacking energy: -149.526
Base-Backbone interact. energy: -0.295
local terms energy: -158.399213
where:
bonds (distance) C4'-P energy: -30.018
bonds (distance) P-C4' energy: -28.462
flat angles C4'-P-C4' energy: -28.716
flat angles P-C4'-P energy: -27.438
tors. eta vs tors. theta energy: -43.765
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: 3, replica: 4
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -491.633474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.633474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.118495 (E_RNA)
where:
Base-Base interactions energy: -360.370
where: short stacking energy: -134.455
Base-Backbone interact. energy: -0.461
local terms energy: -135.729742
where:
bonds (distance) C4'-P energy: -19.155
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -31.720
flat angles P-C4'-P energy: -20.710
tors. eta vs tors. theta energy: -34.570
Dist. restrs. and SS energy: 3.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -484.332383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.332383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.005771 (E_RNA)
where:
Base-Base interactions energy: -348.559
where: short stacking energy: -135.539
Base-Backbone interact. energy: -0.345
local terms energy: -140.101094
where:
bonds (distance) C4'-P energy: -30.400
bonds (distance) P-C4' energy: -22.180
flat angles C4'-P-C4' energy: -25.645
flat angles P-C4'-P energy: -21.558
tors. eta vs tors. theta energy: -40.318
Dist. restrs. and SS energy: 4.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -458.789557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.789557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.401377 (E_RNA)
where:
Base-Base interactions energy: -331.172
where: short stacking energy: -123.033
Base-Backbone interact. energy: -0.091
local terms energy: -131.138023
where:
bonds (distance) C4'-P energy: -22.580
bonds (distance) P-C4' energy: -23.131
flat angles C4'-P-C4' energy: -24.357
flat angles P-C4'-P energy: -25.776
tors. eta vs tors. theta energy: -35.294
Dist. restrs. and SS energy: 3.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -462.058285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.058285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.684794 (E_RNA)
where:
Base-Base interactions energy: -340.049
where: short stacking energy: -127.335
Base-Backbone interact. energy: -0.222
local terms energy: -123.413891
where:
bonds (distance) C4'-P energy: -17.542
bonds (distance) P-C4' energy: -23.928
flat angles C4'-P-C4' energy: -25.971
flat angles P-C4'-P energy: -20.585
tors. eta vs tors. theta energy: -35.387
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -460.027987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.027987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.232638 (E_RNA)
where:
Base-Base interactions energy: -343.427
where: short stacking energy: -119.258
Base-Backbone interact. energy: -1.115
local terms energy: -116.691302
where:
bonds (distance) C4'-P energy: -19.718
bonds (distance) P-C4' energy: -23.059
flat angles C4'-P-C4' energy: -21.291
flat angles P-C4'-P energy: -21.010
tors. eta vs tors. theta energy: -31.613
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -469.534467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.534467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.072348 (E_RNA)
where:
Base-Base interactions energy: -348.233
where: short stacking energy: -132.971
Base-Backbone interact. energy: -0.681
local terms energy: -124.158974
where:
bonds (distance) C4'-P energy: -23.085
bonds (distance) P-C4' energy: -20.961
flat angles C4'-P-C4' energy: -20.554
flat angles P-C4'-P energy: -22.518
tors. eta vs tors. theta energy: -37.041
Dist. restrs. and SS energy: 3.538 (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: 3
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -394.362522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.362522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.848363 (E_RNA)
where:
Base-Base interactions energy: -291.190
where: short stacking energy: -102.815
Base-Backbone interact. energy: -0.142
local terms energy: -107.765986
where:
bonds (distance) C4'-P energy: -18.441
bonds (distance) P-C4' energy: -25.972
flat angles C4'-P-C4' energy: -26.403
flat angles P-C4'-P energy: -11.309
tors. eta vs tors. theta energy: -25.640
Dist. restrs. and SS energy: 4.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -383.746004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.746004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.949282 (E_RNA)
where:
Base-Base interactions energy: -300.002
where: short stacking energy: -113.059
Base-Backbone interact. energy: 8.355
local terms energy: -105.302244
where:
bonds (distance) C4'-P energy: -14.745
bonds (distance) P-C4' energy: -19.227
flat angles C4'-P-C4' energy: -26.589
flat angles P-C4'-P energy: -14.934
tors. eta vs tors. theta energy: -29.808
Dist. restrs. and SS energy: 13.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -562.986998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.986998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.026551 (E_RNA)
where:
Base-Base interactions energy: -401.890
where: short stacking energy: -157.240
Base-Backbone interact. energy: -0.622
local terms energy: -160.513842
where:
bonds (distance) C4'-P energy: -29.473
bonds (distance) P-C4' energy: -31.265
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -25.471
tors. eta vs tors. theta energy: -43.754
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: 18
Temperature: 0.950000
Total energy: -507.640037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.640037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.785724 (E_RNA)
where:
Base-Base interactions energy: -381.097
where: short stacking energy: -142.861
Base-Backbone interact. energy: -0.185
local terms energy: -128.340752
where:
bonds (distance) C4'-P energy: -23.475
bonds (distance) P-C4' energy: -21.941
flat angles C4'-P-C4' energy: -26.447
flat angles P-C4'-P energy: -20.016
tors. eta vs tors. theta energy: -36.461
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -488.110609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.110609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.534378 (E_RNA)
where:
Base-Base interactions energy: -350.986
where: short stacking energy: -129.816
Base-Backbone interact. energy: -0.449
local terms energy: -140.099324
where:
bonds (distance) C4'-P energy: -24.538
bonds (distance) P-C4' energy: -28.731
flat angles C4'-P-C4' energy: -30.619
flat angles P-C4'-P energy: -19.459
tors. eta vs tors. theta energy: -36.753
Dist. restrs. and SS energy: 3.424 (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: 4
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -495.571509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.571509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.949311 (E_RNA)
where:
Base-Base interactions energy: -368.497
where: short stacking energy: -138.642
Base-Backbone interact. energy: -0.201
local terms energy: -131.874684
where:
bonds (distance) C4'-P energy: -22.065
bonds (distance) P-C4' energy: -27.428
flat angles C4'-P-C4' energy: -28.320
flat angles P-C4'-P energy: -15.550
tors. eta vs tors. theta energy: -38.513
Dist. restrs. and SS energy: 3.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -458.443427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.443427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.319374 (E_RNA)
where:
Base-Base interactions energy: -329.516
where: short stacking energy: -113.774
Base-Backbone interact. energy: -0.295
local terms energy: -130.508810
where:
bonds (distance) C4'-P energy: -21.279
bonds (distance) P-C4' energy: -27.215
flat angles C4'-P-C4' energy: -32.511
flat angles P-C4'-P energy: -15.458
tors. eta vs tors. theta energy: -34.045
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -458.715609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.715609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.727075 (E_RNA)
where:
Base-Base interactions energy: -341.545
where: short stacking energy: -133.404
Base-Backbone interact. energy: -0.302
local terms energy: -119.880500
where:
bonds (distance) C4'-P energy: -21.988
bonds (distance) P-C4' energy: -26.230
flat angles C4'-P-C4' energy: -22.179
flat angles P-C4'-P energy: -18.843
tors. eta vs tors. theta energy: -30.640
Dist. restrs. and SS energy: 3.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -496.200952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.200952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.327247 (E_RNA)
where:
Base-Base interactions energy: -376.060
where: short stacking energy: -139.107
Base-Backbone interact. energy: -0.650
local terms energy: -120.616767
where:
bonds (distance) C4'-P energy: -11.966
bonds (distance) P-C4' energy: -28.314
flat angles C4'-P-C4' energy: -22.817
flat angles P-C4'-P energy: -18.321
tors. eta vs tors. theta energy: -39.199
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -475.423979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.423979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.765374 (E_RNA)
where:
Base-Base interactions energy: -346.581
where: short stacking energy: -134.613
Base-Backbone interact. energy: -0.305
local terms energy: -130.879796
where:
bonds (distance) C4'-P energy: -27.304
bonds (distance) P-C4' energy: -22.250
flat angles C4'-P-C4' energy: -23.947
flat angles P-C4'-P energy: -20.680
tors. eta vs tors. theta energy: -36.700
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: 9
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -394.205703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.205703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.799386 (E_RNA)
where:
Base-Base interactions energy: -285.441
where: short stacking energy: -107.215
Base-Backbone interact. energy: 6.773
local terms energy: -123.131396
where:
bonds (distance) C4'-P energy: -22.352
bonds (distance) P-C4' energy: -24.666
flat angles C4'-P-C4' energy: -27.765
flat angles P-C4'-P energy: -20.511
tors. eta vs tors. theta energy: -27.837
Dist. restrs. and SS energy: 7.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -374.745761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.745761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.646114 (E_RNA)
where:
Base-Base interactions energy: -277.793
where: short stacking energy: -106.228
Base-Backbone interact. energy: -0.321
local terms energy: -107.532305
where:
bonds (distance) C4'-P energy: -24.835
bonds (distance) P-C4' energy: -17.793
flat angles C4'-P-C4' energy: -24.365
flat angles P-C4'-P energy: -17.431
tors. eta vs tors. theta energy: -23.109
Dist. restrs. and SS energy: 10.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -556.608127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.608127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.897358 (E_RNA)
where:
Base-Base interactions energy: -395.646
where: short stacking energy: -151.645
Base-Backbone interact. energy: -1.269
local terms energy: -159.983149
where:
bonds (distance) C4'-P energy: -29.282
bonds (distance) P-C4' energy: -30.296
flat angles C4'-P-C4' energy: -28.838
flat angles P-C4'-P energy: -25.532
tors. eta vs tors. theta energy: -46.035
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -513.133180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.133180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.171296 (E_RNA)
where:
Base-Base interactions energy: -374.135
where: short stacking energy: -139.541
Base-Backbone interact. energy: -0.204
local terms energy: -140.045520
where:
bonds (distance) C4'-P energy: -27.630
bonds (distance) P-C4' energy: -29.835
flat angles C4'-P-C4' energy: -23.068
flat angles P-C4'-P energy: -19.532
tors. eta vs tors. theta energy: -39.982
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -484.931510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.931510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.698190 (E_RNA)
where:
Base-Base interactions energy: -343.946
where: short stacking energy: -136.509
Base-Backbone interact. energy: -0.691
local terms energy: -145.060358
where:
bonds (distance) C4'-P energy: -26.304
bonds (distance) P-C4' energy: -28.120
flat angles C4'-P-C4' energy: -31.135
flat angles P-C4'-P energy: -24.145
tors. eta vs tors. theta energy: -35.357
Dist. restrs. and SS energy: 4.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -483.395893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.395893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.642419 (E_RNA)
where:
Base-Base interactions energy: -344.198
where: short stacking energy: -140.924
Base-Backbone interact. energy: -0.152
local terms energy: -147.484930
where:
bonds (distance) C4'-P energy: -24.055
bonds (distance) P-C4' energy: -28.457
flat angles C4'-P-C4' energy: -30.530
flat angles P-C4'-P energy: -22.589
tors. eta vs tors. theta energy: -41.854
Dist. restrs. and SS energy: 6.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.193 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -482.424381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.424381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.871815 (E_RNA)
where:
Base-Base interactions energy: -344.072
where: short stacking energy: -132.860
Base-Backbone interact. energy: -0.248
local terms energy: -143.552453
where:
bonds (distance) C4'-P energy: -24.532
bonds (distance) P-C4' energy: -26.642
flat angles C4'-P-C4' energy: -30.355
flat angles P-C4'-P energy: -21.893
tors. eta vs tors. theta energy: -40.129
Dist. restrs. and SS energy: 5.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -505.503485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.503485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.601536 (E_RNA)
where:
Base-Base interactions energy: -367.383
where: short stacking energy: -137.020
Base-Backbone interact. energy: -0.036
local terms energy: -139.182325
where:
bonds (distance) C4'-P energy: -26.073
bonds (distance) P-C4' energy: -28.952
flat angles C4'-P-C4' energy: -23.704
flat angles P-C4'-P energy: -18.315
tors. eta vs tors. theta energy: -42.139
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -457.299902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.299902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.921343 (E_RNA)
where:
Base-Base interactions energy: -332.181
where: short stacking energy: -131.949
Base-Backbone interact. energy: -0.169
local terms energy: -133.570963
where:
bonds (distance) C4'-P energy: -26.520
bonds (distance) P-C4' energy: -24.905
flat angles C4'-P-C4' energy: -26.578
flat angles P-C4'-P energy: -19.953
tors. eta vs tors. theta energy: -35.615
Dist. restrs. and SS energy: 8.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -461.537728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.537728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.828942 (E_RNA)
where:
Base-Base interactions energy: -345.428
where: short stacking energy: -123.971
Base-Backbone interact. energy: -0.683
local terms energy: -116.718492
where:
bonds (distance) C4'-P energy: -22.794
bonds (distance) P-C4' energy: -18.498
flat angles C4'-P-C4' energy: -22.555
flat angles P-C4'-P energy: -16.889
tors. eta vs tors. theta energy: -35.983
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -390.197559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.197559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.431220 (E_RNA)
where:
Base-Base interactions energy: -277.608
where: short stacking energy: -106.740
Base-Backbone interact. energy: 0.194
local terms energy: -118.016912
where:
bonds (distance) C4'-P energy: -23.205
bonds (distance) P-C4' energy: -25.803
flat angles C4'-P-C4' energy: -27.449
flat angles P-C4'-P energy: -17.691
tors. eta vs tors. theta energy: -23.868
Dist. restrs. and SS energy: 5.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -353.668340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.668340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.455842 (E_RNA)
where:
Base-Base interactions energy: -262.933
where: short stacking energy: -92.913
Base-Backbone interact. energy: 2.957
local terms energy: -103.479263
where:
bonds (distance) C4'-P energy: -22.098
bonds (distance) P-C4' energy: -20.099
flat angles C4'-P-C4' energy: -28.850
flat angles P-C4'-P energy: -7.977
tors. eta vs tors. theta energy: -24.455
Dist. restrs. and SS energy: 9.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -518.506296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.506296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.825385 (E_RNA)
where:
Base-Base interactions energy: -372.289
where: short stacking energy: -146.658
Base-Backbone interact. energy: -0.195
local terms energy: -147.341416
where:
bonds (distance) C4'-P energy: -31.790
bonds (distance) P-C4' energy: -29.109
flat angles C4'-P-C4' energy: -26.252
flat angles P-C4'-P energy: -19.950
tors. eta vs tors. theta energy: -40.241
Dist. restrs. and SS energy: 1.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -551.879555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.879555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.173613 (E_RNA)
where:
Base-Base interactions energy: -398.532
where: short stacking energy: -154.141
Base-Backbone interact. energy: -0.301
local terms energy: -154.146695
where:
bonds (distance) C4'-P energy: -23.348
bonds (distance) P-C4' energy: -30.878
flat angles C4'-P-C4' energy: -34.755
flat angles P-C4'-P energy: -21.637
tors. eta vs tors. theta energy: -43.528
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -497.316732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.316732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.731215 (E_RNA)
where:
Base-Base interactions energy: -357.967
where: short stacking energy: -140.361
Base-Backbone interact. energy: -0.830
local terms energy: -143.934867
where:
bonds (distance) C4'-P energy: -21.450
bonds (distance) P-C4' energy: -32.088
flat angles C4'-P-C4' energy: -31.071
flat angles P-C4'-P energy: -20.943
tors. eta vs tors. theta energy: -38.382
Dist. restrs. and SS energy: 5.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -504.664143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.664143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.503065 (E_RNA)
where:
Base-Base interactions energy: -382.949
where: short stacking energy: -141.950
Base-Backbone interact. energy: 0.007
local terms energy: -123.560966
where:
bonds (distance) C4'-P energy: -13.988
bonds (distance) P-C4' energy: -29.966
flat angles C4'-P-C4' energy: -27.940
flat angles P-C4'-P energy: -14.061
tors. eta vs tors. theta energy: -37.606
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -481.348150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.348150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.920761 (E_RNA)
where:
Base-Base interactions energy: -356.402
where: short stacking energy: -133.024
Base-Backbone interact. energy: 0.034
local terms energy: -128.552254
where:
bonds (distance) C4'-P energy: -26.364
bonds (distance) P-C4' energy: -22.466
flat angles C4'-P-C4' energy: -28.338
flat angles P-C4'-P energy: -19.149
tors. eta vs tors. theta energy: -32.234
Dist. restrs. and SS energy: 3.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -511.399078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.399078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.040579 (E_RNA)
where:
Base-Base interactions energy: -381.615
where: short stacking energy: -138.919
Base-Backbone interact. energy: -0.016
local terms energy: -131.409830
where:
bonds (distance) C4'-P energy: -20.706
bonds (distance) P-C4' energy: -24.402
flat angles C4'-P-C4' energy: -27.530
flat angles P-C4'-P energy: -16.916
tors. eta vs tors. theta energy: -41.855
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: 7, replica: 10
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -476.132183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.132183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.422493 (E_RNA)
where:
Base-Base interactions energy: -347.689
where: short stacking energy: -128.312
Base-Backbone interact. energy: -0.579
local terms energy: -131.154414
where:
bonds (distance) C4'-P energy: -25.937
bonds (distance) P-C4' energy: -24.020
flat angles C4'-P-C4' energy: -23.494
flat angles P-C4'-P energy: -19.705
tors. eta vs tors. theta energy: -37.998
Dist. restrs. and SS energy: 3.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -440.103660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.103660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.230778 (E_RNA)
where:
Base-Base interactions energy: -318.997
where: short stacking energy: -121.592
Base-Backbone interact. energy: -1.319
local terms energy: -124.914024
where:
bonds (distance) C4'-P energy: -21.761
bonds (distance) P-C4' energy: -21.639
flat angles C4'-P-C4' energy: -29.642
flat angles P-C4'-P energy: -17.271
tors. eta vs tors. theta energy: -34.601
Dist. restrs. and SS energy: 5.127 (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: 20
Temperature: 1.300000
Total energy: -372.469925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.469925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.456461 (E_RNA)
where:
Base-Base interactions energy: -268.601
where: short stacking energy: -107.445
Base-Backbone interact. energy: 4.875
local terms energy: -117.731061
where:
bonds (distance) C4'-P energy: -22.218
bonds (distance) P-C4' energy: -26.110
flat angles C4'-P-C4' energy: -27.042
flat angles P-C4'-P energy: -18.730
tors. eta vs tors. theta energy: -23.630
Dist. restrs. and SS energy: 8.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -374.089023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.089023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.685002 (E_RNA)
where:
Base-Base interactions energy: -270.925
where: short stacking energy: -99.728
Base-Backbone interact. energy: -2.032
local terms energy: -108.727875
where:
bonds (distance) C4'-P energy: -22.951
bonds (distance) P-C4' energy: -30.197
flat angles C4'-P-C4' energy: -18.642
flat angles P-C4'-P energy: -9.626
tors. eta vs tors. theta energy: -27.311
Dist. restrs. and SS energy: 7.596 (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: 6
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -519.659542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.659542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.721879 (E_RNA)
where:
Base-Base interactions energy: -378.228
where: short stacking energy: -147.974
Base-Backbone interact. energy: -0.181
local terms energy: -143.452846
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -27.099
flat angles C4'-P-C4' energy: -29.749
flat angles P-C4'-P energy: -19.300
tors. eta vs tors. theta energy: -40.387
Dist. restrs. and SS energy: 2.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -549.527607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.527607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.082209 (E_RNA)
where:
Base-Base interactions energy: -394.295
where: short stacking energy: -154.330
Base-Backbone interact. energy: -0.377
local terms energy: -155.410836
where:
bonds (distance) C4'-P energy: -26.793
bonds (distance) P-C4' energy: -28.594
flat angles C4'-P-C4' energy: -35.791
flat angles P-C4'-P energy: -17.352
tors. eta vs tors. theta energy: -46.882
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: 3, replica: 5
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -498.729345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.729345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.736532 (E_RNA)
where:
Base-Base interactions energy: -354.686
where: short stacking energy: -129.094
Base-Backbone interact. energy: -1.440
local terms energy: -145.611170
where:
bonds (distance) C4'-P energy: -21.984
bonds (distance) P-C4' energy: -31.817
flat angles C4'-P-C4' energy: -33.138
flat angles P-C4'-P energy: -22.458
tors. eta vs tors. theta energy: -36.214
Dist. restrs. and SS energy: 3.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -506.927436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.927436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.291887 (E_RNA)
where:
Base-Base interactions energy: -368.203
where: short stacking energy: -134.267
Base-Backbone interact. energy: -0.225
local terms energy: -139.864201
where:
bonds (distance) C4'-P energy: -32.210
bonds (distance) P-C4' energy: -24.133
flat angles C4'-P-C4' energy: -31.058
flat angles P-C4'-P energy: -16.380
tors. eta vs tors. theta energy: -36.084
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -477.047255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.047255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.070862 (E_RNA)
where:
Base-Base interactions energy: -354.337
where: short stacking energy: -128.188
Base-Backbone interact. energy: -1.082
local terms energy: -124.651824
where:
bonds (distance) C4'-P energy: -22.013
bonds (distance) P-C4' energy: -19.906
flat angles C4'-P-C4' energy: -29.640
flat angles P-C4'-P energy: -19.871
tors. eta vs tors. theta energy: -33.222
Dist. restrs. and SS energy: 3.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -499.410144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.410144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.373171 (E_RNA)
where:
Base-Base interactions energy: -364.306
where: short stacking energy: -136.640
Base-Backbone interact. energy: -0.419
local terms energy: -135.817110
where:
bonds (distance) C4'-P energy: -20.361
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -21.362
tors. eta vs tors. theta energy: -39.910
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -499.627684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.627684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.089211 (E_RNA)
where:
Base-Base interactions energy: -373.146
where: short stacking energy: -133.497
Base-Backbone interact. energy: -0.028
local terms energy: -127.915075
where:
bonds (distance) C4'-P energy: -19.445
bonds (distance) P-C4' energy: -23.426
flat angles C4'-P-C4' energy: -27.770
flat angles P-C4'-P energy: -17.101
tors. eta vs tors. theta energy: -40.174
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: 8, replica: 3
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -392.593486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.593486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.082045 (E_RNA)
where:
Base-Base interactions energy: -284.775
where: short stacking energy: -94.597
Base-Backbone interact. energy: -0.276
local terms energy: -111.030744
where:
bonds (distance) C4'-P energy: -25.263
bonds (distance) P-C4' energy: -22.811
flat angles C4'-P-C4' energy: -19.281
flat angles P-C4'-P energy: -20.690
tors. eta vs tors. theta energy: -22.986
Dist. restrs. and SS energy: 3.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -442.970831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.970831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.782046 (E_RNA)
where:
Base-Base interactions energy: -329.943
where: short stacking energy: -119.968
Base-Backbone interact. energy: -0.736
local terms energy: -118.102617
where:
bonds (distance) C4'-P energy: -16.705
bonds (distance) P-C4' energy: -30.014
flat angles C4'-P-C4' energy: -23.579
flat angles P-C4'-P energy: -13.557
tors. eta vs tors. theta energy: -34.249
Dist. restrs. and SS energy: 5.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -372.287492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.287492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.407748 (E_RNA)
where:
Base-Base interactions energy: -271.679
where: short stacking energy: -94.234
Base-Backbone interact. energy: 4.669
local terms energy: -110.397393
where:
bonds (distance) C4'-P energy: -18.527
bonds (distance) P-C4' energy: -27.887
flat angles C4'-P-C4' energy: -24.867
flat angles P-C4'-P energy: -14.211
tors. eta vs tors. theta energy: -24.905
Dist. restrs. and SS energy: 5.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -561.994920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.994920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.119480 (E_RNA)
where:
Base-Base interactions energy: -402.697
where: short stacking energy: -159.906
Base-Backbone interact. energy: -0.321
local terms energy: -159.559790
where:
bonds (distance) C4'-P energy: -24.223
bonds (distance) P-C4' energy: -31.937
flat angles C4'-P-C4' energy: -31.585
flat angles P-C4'-P energy: -25.222
tors. eta vs tors. theta energy: -46.594
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -516.778091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.778091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.288020 (E_RNA)
where:
Base-Base interactions energy: -369.528
where: short stacking energy: -151.727
Base-Backbone interact. energy: -0.278
local terms energy: -149.482320
where:
bonds (distance) C4'-P energy: -26.887
bonds (distance) P-C4' energy: -32.999
flat angles C4'-P-C4' energy: -30.943
flat angles P-C4'-P energy: -17.492
tors. eta vs tors. theta energy: -41.160
Dist. restrs. and SS energy: 2.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -522.172159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.172159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.715082 (E_RNA)
where:
Base-Base interactions energy: -392.413
where: short stacking energy: -148.037
Base-Backbone interact. energy: 2.443
local terms energy: -132.985841
where:
bonds (distance) C4'-P energy: -21.508
bonds (distance) P-C4' energy: -27.461
flat angles C4'-P-C4' energy: -24.909
flat angles P-C4'-P energy: -22.262
tors. eta vs tors. theta energy: -36.846
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -474.150884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.150884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.602627 (E_RNA)
where:
Base-Base interactions energy: -330.575
where: short stacking energy: -121.375
Base-Backbone interact. energy: -0.056
local terms energy: -144.972310
where:
bonds (distance) C4'-P energy: -23.382
bonds (distance) P-C4' energy: -27.934
flat angles C4'-P-C4' energy: -29.491
flat angles P-C4'-P energy: -23.016
tors. eta vs tors. theta energy: -41.149
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -513.847927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.847927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.133664 (E_RNA)
where:
Base-Base interactions energy: -379.236
where: short stacking energy: -147.275
Base-Backbone interact. energy: 1.159
local terms energy: -136.056368
where:
bonds (distance) C4'-P energy: -23.784
bonds (distance) P-C4' energy: -28.870
flat angles C4'-P-C4' energy: -26.658
flat angles P-C4'-P energy: -17.339
tors. eta vs tors. theta energy: -39.406
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: 6, replica: 7
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -481.282160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.282160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.658122 (E_RNA)
where:
Base-Base interactions energy: -342.650
where: short stacking energy: -120.449
Base-Backbone interact. energy: 0.438
local terms energy: -142.445920
where:
bonds (distance) C4'-P energy: -24.288
bonds (distance) P-C4' energy: -30.142
flat angles C4'-P-C4' energy: -28.926
flat angles P-C4'-P energy: -17.843
tors. eta vs tors. theta energy: -41.247
Dist. restrs. and SS energy: 3.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -491.682051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.682051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.473957 (E_RNA)
where:
Base-Base interactions energy: -363.591
where: short stacking energy: -131.992
Base-Backbone interact. energy: -0.018
local terms energy: -128.865297
where:
bonds (distance) C4'-P energy: -22.903
bonds (distance) P-C4' energy: -20.827
flat angles C4'-P-C4' energy: -26.495
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -36.355
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -390.150488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.150488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.027713 (E_RNA)
where:
Base-Base interactions energy: -291.099
where: short stacking energy: -102.519
Base-Backbone interact. energy: 1.239
local terms energy: -104.167811
where:
bonds (distance) C4'-P energy: -21.975
bonds (distance) P-C4' energy: -20.691
flat angles C4'-P-C4' energy: -22.594
flat angles P-C4'-P energy: -14.845
tors. eta vs tors. theta energy: -24.063
Dist. restrs. and SS energy: 3.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -376.667595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.667595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.198146 (E_RNA)
where:
Base-Base interactions energy: -273.593
where: short stacking energy: -100.644
Base-Backbone interact. energy: 1.936
local terms energy: -114.540734
where:
bonds (distance) C4'-P energy: -25.449
bonds (distance) P-C4' energy: -23.742
flat angles C4'-P-C4' energy: -23.734
flat angles P-C4'-P energy: -16.729
tors. eta vs tors. theta energy: -24.886
Dist. restrs. and SS energy: 9.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -430.609157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.609157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.380779 (E_RNA)
where:
Base-Base interactions energy: -312.965
where: short stacking energy: -112.981
Base-Backbone interact. energy: -0.940
local terms energy: -126.659736
where:
bonds (distance) C4'-P energy: -26.395
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -23.672
flat angles P-C4'-P energy: -16.856
tors. eta vs tors. theta energy: -31.355
Dist. restrs. and SS energy: 8.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -556.640306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.640306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.854013 (E_RNA)
where:
Base-Base interactions energy: -399.464
where: short stacking energy: -158.663
Base-Backbone interact. energy: -0.195
local terms energy: -157.194949
where:
bonds (distance) C4'-P energy: -27.135
bonds (distance) P-C4' energy: -28.666
flat angles C4'-P-C4' energy: -30.254
flat angles P-C4'-P energy: -24.619
tors. eta vs tors. theta energy: -46.521
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -534.478018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.478018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.809881 (E_RNA)
where:
Base-Base interactions energy: -400.601
where: short stacking energy: -147.011
Base-Backbone interact. energy: -0.032
local terms energy: -135.177056
where:
bonds (distance) C4'-P energy: -23.757
bonds (distance) P-C4' energy: -30.847
flat angles C4'-P-C4' energy: -24.281
flat angles P-C4'-P energy: -16.612
tors. eta vs tors. theta energy: -39.679
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -502.704764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.704764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.113122 (E_RNA)
where:
Base-Base interactions energy: -369.603
where: short stacking energy: -137.358
Base-Backbone interact. energy: 1.367
local terms energy: -136.876908
where:
bonds (distance) C4'-P energy: -23.688
bonds (distance) P-C4' energy: -23.109
flat angles C4'-P-C4' energy: -28.662
flat angles P-C4'-P energy: -22.830
tors. eta vs tors. theta energy: -38.588
Dist. restrs. and SS energy: 2.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -520.376052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.376052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.618468 (E_RNA)
where:
Base-Base interactions energy: -368.977
where: short stacking energy: -143.876
Base-Backbone interact. energy: -0.444
local terms energy: -152.660707
where:
bonds (distance) C4'-P energy: -25.217
bonds (distance) P-C4' energy: -32.112
flat angles C4'-P-C4' energy: -29.309
flat angles P-C4'-P energy: -24.113
tors. eta vs tors. theta energy: -41.910
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -480.837293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.837293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.495360 (E_RNA)
where:
Base-Base interactions energy: -349.327
where: short stacking energy: -132.487
Base-Backbone interact. energy: 0.474
local terms energy: -134.642379
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -23.605
flat angles C4'-P-C4' energy: -27.675
flat angles P-C4'-P energy: -23.063
tors. eta vs tors. theta energy: -34.802
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: 6, replica: 2
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -546.950517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.950517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.382440 (E_RNA)
where:
Base-Base interactions energy: -394.557
where: short stacking energy: -156.434
Base-Backbone interact. energy: -0.315
local terms energy: -152.510235
where:
bonds (distance) C4'-P energy: -25.361
bonds (distance) P-C4' energy: -29.377
flat angles C4'-P-C4' energy: -30.557
flat angles P-C4'-P energy: -16.558
tors. eta vs tors. theta energy: -50.657
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: 7, replica: 7
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -451.198470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.198470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.797601 (E_RNA)
where:
Base-Base interactions energy: -321.116
where: short stacking energy: -137.018
Base-Backbone interact. energy: 0.713
local terms energy: -136.394042
where:
bonds (distance) C4'-P energy: -24.543
bonds (distance) P-C4' energy: -26.751
flat angles C4'-P-C4' energy: -27.088
flat angles P-C4'-P energy: -18.236
tors. eta vs tors. theta energy: -39.777
Dist. restrs. and SS energy: 5.599 (S_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: 23
Temperature: 1.250000
Total energy: -406.865032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.865032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.211577 (E_RNA)
where:
Base-Base interactions energy: -295.046
where: short stacking energy: -117.384
Base-Backbone interact. energy: 4.809
local terms energy: -122.974644
where:
bonds (distance) C4'-P energy: -27.108
bonds (distance) P-C4' energy: -25.831
flat angles C4'-P-C4' energy: -27.942
flat angles P-C4'-P energy: -16.576
tors. eta vs tors. theta energy: -25.518
Dist. restrs. and SS energy: 6.347 (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: 23
Temperature: 1.300000
Total energy: -390.747813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.747813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.344399 (E_RNA)
where:
Base-Base interactions energy: -269.700
where: short stacking energy: -94.218
Base-Backbone interact. energy: 1.200
local terms energy: -125.844668
where:
bonds (distance) C4'-P energy: -26.294
bonds (distance) P-C4' energy: -29.098
flat angles C4'-P-C4' energy: -23.996
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -25.236
Dist. restrs. and SS energy: 3.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -431.393857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.393857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.316438 (E_RNA)
where:
Base-Base interactions energy: -315.063
where: short stacking energy: -108.071
Base-Backbone interact. energy: 1.965
local terms energy: -124.218302
where:
bonds (distance) C4'-P energy: -26.229
bonds (distance) P-C4' energy: -27.471
flat angles C4'-P-C4' energy: -22.194
flat angles P-C4'-P energy: -15.515
tors. eta vs tors. theta energy: -32.809
Dist. restrs. and SS energy: 5.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -553.725536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.725536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.105214 (E_RNA)
where:
Base-Base interactions energy: -402.011
where: short stacking energy: -156.677
Base-Backbone interact. energy: -0.560
local terms energy: -151.822907
where:
bonds (distance) C4'-P energy: -30.072
bonds (distance) P-C4' energy: -29.374
flat angles C4'-P-C4' energy: -29.905
flat angles P-C4'-P energy: -17.280
tors. eta vs tors. theta energy: -45.191
Dist. restrs. and SS energy: 0.380 (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: 4
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -536.821461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.821461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.049649 (E_RNA)
where:
Base-Base interactions energy: -391.642
where: short stacking energy: -148.282
Base-Backbone interact. energy: -0.002
local terms energy: -146.406377
where:
bonds (distance) C4'-P energy: -27.232
bonds (distance) P-C4' energy: -27.565
flat angles C4'-P-C4' energy: -30.280
flat angles P-C4'-P energy: -19.601
tors. eta vs tors. theta energy: -41.728
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -525.948581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.948581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.154021 (E_RNA)
where:
Base-Base interactions energy: -380.854
where: short stacking energy: -142.701
Base-Backbone interact. energy: -0.324
local terms energy: -146.173976
where:
bonds (distance) C4'-P energy: -25.838
bonds (distance) P-C4' energy: -27.947
flat angles C4'-P-C4' energy: -31.575
flat angles P-C4'-P energy: -16.985
tors. eta vs tors. theta energy: -43.830
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -488.654582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.654582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.468828 (E_RNA)
where:
Base-Base interactions energy: -354.630
where: short stacking energy: -130.772
Base-Backbone interact. energy: -0.287
local terms energy: -134.551451
where:
bonds (distance) C4'-P energy: -28.358
bonds (distance) P-C4' energy: -27.830
flat angles C4'-P-C4' energy: -21.316
flat angles P-C4'-P energy: -19.437
tors. eta vs tors. theta energy: -37.610
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -537.533654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.533654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.068450 (E_RNA)
where:
Base-Base interactions energy: -378.398
where: short stacking energy: -147.169
Base-Backbone interact. energy: -0.013
local terms energy: -159.657445
where:
bonds (distance) C4'-P energy: -29.829
bonds (distance) P-C4' energy: -30.222
flat angles C4'-P-C4' energy: -34.403
flat angles P-C4'-P energy: -17.949
tors. eta vs tors. theta energy: -47.254
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: 6, replica: 5
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -483.596335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.596335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.984952 (E_RNA)
where:
Base-Base interactions energy: -363.657
where: short stacking energy: -137.952
Base-Backbone interact. energy: -0.247
local terms energy: -120.080844
where:
bonds (distance) C4'-P energy: -19.144
bonds (distance) P-C4' energy: -20.966
flat angles C4'-P-C4' energy: -24.669
flat angles P-C4'-P energy: -17.436
tors. eta vs tors. theta energy: -37.866
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: 7
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -442.064557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.064557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.087271 (E_RNA)
where:
Base-Base interactions energy: -321.855
where: short stacking energy: -122.075
Base-Backbone interact. energy: -0.282
local terms energy: -123.950841
where:
bonds (distance) C4'-P energy: -14.291
bonds (distance) P-C4' energy: -30.506
flat angles C4'-P-C4' energy: -21.670
flat angles P-C4'-P energy: -19.589
tors. eta vs tors. theta energy: -37.896
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: 8, replica: 9
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -407.482637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.482637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.679889 (E_RNA)
where:
Base-Base interactions energy: -296.137
where: short stacking energy: -121.205
Base-Backbone interact. energy: 0.761
local terms energy: -120.303679
where:
bonds (distance) C4'-P energy: -24.318
bonds (distance) P-C4' energy: -25.347
flat angles C4'-P-C4' energy: -22.829
flat angles P-C4'-P energy: -16.500
tors. eta vs tors. theta energy: -31.309
Dist. restrs. and SS energy: 8.197 (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: 8
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -433.341484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.341484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.469081 (E_RNA)
where:
Base-Base interactions energy: -322.313
where: short stacking energy: -119.592
Base-Backbone interact. energy: -0.197
local terms energy: -112.959472
where:
bonds (distance) C4'-P energy: -20.794
bonds (distance) P-C4' energy: -15.639
flat angles C4'-P-C4' energy: -28.151
flat angles P-C4'-P energy: -12.989
tors. eta vs tors. theta energy: -35.386
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -369.731789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.731789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.009374 (E_RNA)
where:
Base-Base interactions energy: -281.570
where: short stacking energy: -111.667
Base-Backbone interact. energy: 3.914
local terms energy: -100.353648
where:
bonds (distance) C4'-P energy: -24.268
bonds (distance) P-C4' energy: -18.565
flat angles C4'-P-C4' energy: -25.527
flat angles P-C4'-P energy: -7.941
tors. eta vs tors. theta energy: -24.053
Dist. restrs. and SS energy: 8.278 (S_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: 25
Temperature: 0.900000
Total energy: -558.990626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.990626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.121466 (E_RNA)
where:
Base-Base interactions energy: -403.424
where: short stacking energy: -153.981
Base-Backbone interact. energy: -0.201
local terms energy: -155.497071
where:
bonds (distance) C4'-P energy: -28.919
bonds (distance) P-C4' energy: -28.891
flat angles C4'-P-C4' energy: -31.302
flat angles P-C4'-P energy: -21.245
tors. eta vs tors. theta energy: -45.140
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -524.755089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.755089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.247377 (E_RNA)
where:
Base-Base interactions energy: -388.147
where: short stacking energy: -147.374
Base-Backbone interact. energy: -0.375
local terms energy: -136.725209
where:
bonds (distance) C4'-P energy: -21.621
bonds (distance) P-C4' energy: -24.015
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -18.569
tors. eta vs tors. theta energy: -39.865
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: 4
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -522.621158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.621158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.891720 (E_RNA)
where:
Base-Base interactions energy: -378.892
where: short stacking energy: -145.623
Base-Backbone interact. energy: 3.354
local terms energy: -148.353101
where:
bonds (distance) C4'-P energy: -31.844
bonds (distance) P-C4' energy: -24.889
flat angles C4'-P-C4' energy: -26.849
flat angles P-C4'-P energy: -22.407
tors. eta vs tors. theta energy: -42.364
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -553.622156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.622156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.749724 (E_RNA)
where:
Base-Base interactions energy: -393.927
where: short stacking energy: -153.663
Base-Backbone interact. energy: -0.150
local terms energy: -159.672994
where:
bonds (distance) C4'-P energy: -27.991
bonds (distance) P-C4' energy: -28.371
flat angles C4'-P-C4' energy: -33.334
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -45.686
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -483.990387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.990387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.798727 (E_RNA)
where:
Base-Base interactions energy: -348.492
where: short stacking energy: -131.942
Base-Backbone interact. energy: -0.096
local terms energy: -136.211288
where:
bonds (distance) C4'-P energy: -23.359
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -25.863
flat angles P-C4'-P energy: -20.146
tors. eta vs tors. theta energy: -38.697
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -477.536653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.536653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.615323 (E_RNA)
where:
Base-Base interactions energy: -351.145
where: short stacking energy: -132.218
Base-Backbone interact. energy: -0.248
local terms energy: -130.222403
where:
bonds (distance) C4'-P energy: -23.937
bonds (distance) P-C4' energy: -21.199
flat angles C4'-P-C4' energy: -26.695
flat angles P-C4'-P energy: -19.781
tors. eta vs tors. theta energy: -38.611
Dist. restrs. and SS energy: 4.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -446.216322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.216322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.187729 (E_RNA)
where:
Base-Base interactions energy: -322.242
where: short stacking energy: -113.184
Base-Backbone interact. energy: -0.241
local terms energy: -126.104564
where:
bonds (distance) C4'-P energy: -24.796
bonds (distance) P-C4' energy: -20.417
flat angles C4'-P-C4' energy: -26.012
flat angles P-C4'-P energy: -18.962
tors. eta vs tors. theta energy: -35.918
Dist. restrs. and SS energy: 1.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -449.977459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.977459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.878666 (E_RNA)
where:
Base-Base interactions energy: -333.448
where: short stacking energy: -127.925
Base-Backbone interact. energy: -0.346
local terms energy: -124.084654
where:
bonds (distance) C4'-P energy: -20.683
bonds (distance) P-C4' energy: -24.830
flat angles C4'-P-C4' energy: -22.407
flat angles P-C4'-P energy: -22.951
tors. eta vs tors. theta energy: -33.213
Dist. restrs. and SS energy: 7.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -386.285583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.285583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.987854 (E_RNA)
where:
Base-Base interactions energy: -278.824
where: short stacking energy: -108.185
Base-Backbone interact. energy: 4.836
local terms energy: -120.000110
where:
bonds (distance) C4'-P energy: -14.199
bonds (distance) P-C4' energy: -30.225
flat angles C4'-P-C4' energy: -23.433
flat angles P-C4'-P energy: -24.581
tors. eta vs tors. theta energy: -27.562
Dist. restrs. and SS energy: 7.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -372.460411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.460411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.254305 (E_RNA)
where:
Base-Base interactions energy: -279.652
where: short stacking energy: -97.685
Base-Backbone interact. energy: 0.044
local terms energy: -99.646617
where:
bonds (distance) C4'-P energy: -11.154
bonds (distance) P-C4' energy: -27.321
flat angles C4'-P-C4' energy: -23.823
flat angles P-C4'-P energy: -13.989
tors. eta vs tors. theta energy: -23.360
Dist. restrs. and SS energy: 6.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -533.954395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.954395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.764070 (E_RNA)
where:
Base-Base interactions energy: -388.662
where: short stacking energy: -151.218
Base-Backbone interact. energy: -0.280
local terms energy: -145.821939
where:
bonds (distance) C4'-P energy: -25.410
bonds (distance) P-C4' energy: -25.566
flat angles C4'-P-C4' energy: -29.947
flat angles P-C4'-P energy: -24.186
tors. eta vs tors. theta energy: -40.712
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -557.047857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.047857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.161431 (E_RNA)
where:
Base-Base interactions energy: -398.865
where: short stacking energy: -158.485
Base-Backbone interact. energy: -0.056
local terms energy: -158.240427
where:
bonds (distance) C4'-P energy: -21.461
bonds (distance) P-C4' energy: -28.272
flat angles C4'-P-C4' energy: -36.823
flat angles P-C4'-P energy: -24.042
tors. eta vs tors. theta energy: -47.643
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: 26
Temperature: 1.000000
Total energy: -558.547622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.547622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.868497 (E_RNA)
where:
Base-Base interactions energy: -402.240
where: short stacking energy: -157.229
Base-Backbone interact. energy: -0.285
local terms energy: -157.073423
where:
bonds (distance) C4'-P energy: -27.709
bonds (distance) P-C4' energy: -25.359
flat angles C4'-P-C4' energy: -32.012
flat angles P-C4'-P energy: -22.305
tors. eta vs tors. theta energy: -49.689
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -525.796752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.796752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.381853 (E_RNA)
where:
Base-Base interactions energy: -389.843
where: short stacking energy: -150.054
Base-Backbone interact. energy: -0.005
local terms energy: -137.533858
where:
bonds (distance) C4'-P energy: -21.562
bonds (distance) P-C4' energy: -25.266
flat angles C4'-P-C4' energy: -30.779
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -37.810
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -479.631717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.631717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.709475 (E_RNA)
where:
Base-Base interactions energy: -361.534
where: short stacking energy: -140.806
Base-Backbone interact. energy: 0.327
local terms energy: -119.502432
where:
bonds (distance) C4'-P energy: -23.789
bonds (distance) P-C4' energy: -25.085
flat angles C4'-P-C4' energy: -16.880
flat angles P-C4'-P energy: -18.388
tors. eta vs tors. theta energy: -35.360
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -490.884904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.884904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.405074 (E_RNA)
where:
Base-Base interactions energy: -363.309
where: short stacking energy: -133.222
Base-Backbone interact. energy: -0.431
local terms energy: -127.665081
where:
bonds (distance) C4'-P energy: -22.102
bonds (distance) P-C4' energy: -23.167
flat angles C4'-P-C4' energy: -27.632
flat angles P-C4'-P energy: -15.388
tors. eta vs tors. theta energy: -39.376
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -455.608970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.608970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.064136 (E_RNA)
where:
Base-Base interactions energy: -331.143
where: short stacking energy: -128.771
Base-Backbone interact. energy: -0.099
local terms energy: -128.821738
where:
bonds (distance) C4'-P energy: -25.890
bonds (distance) P-C4' energy: -27.405
flat angles C4'-P-C4' energy: -25.568
flat angles P-C4'-P energy: -15.089
tors. eta vs tors. theta energy: -34.869
Dist. restrs. and SS energy: 4.455 (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: 7
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -475.419093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.419093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.409160 (E_RNA)
where:
Base-Base interactions energy: -340.807
where: short stacking energy: -130.333
Base-Backbone interact. energy: -0.876
local terms energy: -135.897140
where:
bonds (distance) C4'-P energy: -20.398
bonds (distance) P-C4' energy: -30.511
flat angles C4'-P-C4' energy: -26.655
flat angles P-C4'-P energy: -17.402
tors. eta vs tors. theta energy: -40.932
Dist. restrs. and SS energy: 1.990 (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: 9
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -402.151022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.151022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.373162 (E_RNA)
where:
Base-Base interactions energy: -304.667
where: short stacking energy: -114.275
Base-Backbone interact. energy: -0.117
local terms energy: -106.589144
where:
bonds (distance) C4'-P energy: -18.189
bonds (distance) P-C4' energy: -23.213
flat angles C4'-P-C4' energy: -25.625
flat angles P-C4'-P energy: -12.910
tors. eta vs tors. theta energy: -26.653
Dist. restrs. and SS energy: 9.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -363.366131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.366131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.456806 (E_RNA)
where:
Base-Base interactions energy: -262.430
where: short stacking energy: -97.130
Base-Backbone interact. energy: 0.115
local terms energy: -111.141831
where:
bonds (distance) C4'-P energy: -18.971
bonds (distance) P-C4' energy: -25.619
flat angles C4'-P-C4' energy: -20.679
flat angles P-C4'-P energy: -18.414
tors. eta vs tors. theta energy: -27.459
Dist. restrs. and SS energy: 10.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -554.622084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.622084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.686832 (E_RNA)
where:
Base-Base interactions energy: -399.695
where: short stacking energy: -157.443
Base-Backbone interact. energy: -0.278
local terms energy: -154.713700
where:
bonds (distance) C4'-P energy: -26.306
bonds (distance) P-C4' energy: -32.284
flat angles C4'-P-C4' energy: -30.252
flat angles P-C4'-P energy: -23.971
tors. eta vs tors. theta energy: -41.901
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: 2, replica: 2
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -567.095279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.095279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.325434 (E_RNA)
where:
Base-Base interactions energy: -409.778
where: short stacking energy: -162.959
Base-Backbone interact. energy: -1.156
local terms energy: -156.390949
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -28.535
flat angles C4'-P-C4' energy: -32.821
flat angles P-C4'-P energy: -16.922
tors. eta vs tors. theta energy: -50.993
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: 3, replica: 1
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -533.091131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.091131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.804894 (E_RNA)
where:
Base-Base interactions energy: -385.360
where: short stacking energy: -148.850
Base-Backbone interact. energy: -0.147
local terms energy: -148.297749
where:
bonds (distance) C4'-P energy: -27.085
bonds (distance) P-C4' energy: -25.898
flat angles C4'-P-C4' energy: -30.431
flat angles P-C4'-P energy: -20.078
tors. eta vs tors. theta energy: -44.806
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -487.635371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.635371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.748613 (E_RNA)
where:
Base-Base interactions energy: -348.903
where: short stacking energy: -136.348
Base-Backbone interact. energy: -0.126
local terms energy: -140.736974
where:
bonds (distance) C4'-P energy: -23.633
bonds (distance) P-C4' energy: -21.815
flat angles C4'-P-C4' energy: -32.338
flat angles P-C4'-P energy: -23.456
tors. eta vs tors. theta energy: -39.495
Dist. restrs. and SS energy: 2.113 (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: 27
Temperature: 1.100000
Total energy: -523.674571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.674571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.106495 (E_RNA)
where:
Base-Base interactions energy: -386.083
where: short stacking energy: -145.665
Base-Backbone interact. energy: -0.002
local terms energy: -138.020866
where:
bonds (distance) C4'-P energy: -29.817
bonds (distance) P-C4' energy: -22.445
flat angles C4'-P-C4' energy: -28.504
flat angles P-C4'-P energy: -15.264
tors. eta vs tors. theta energy: -41.991
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: 8
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -478.577757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.577757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.132600 (E_RNA)
where:
Base-Base interactions energy: -348.555
where: short stacking energy: -132.581
Base-Backbone interact. energy: -0.207
local terms energy: -131.371269
where:
bonds (distance) C4'-P energy: -23.457
bonds (distance) P-C4' energy: -30.393
flat angles C4'-P-C4' energy: -23.609
flat angles P-C4'-P energy: -15.039
tors. eta vs tors. theta energy: -38.874
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: 7, replica: 5
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -483.540735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.540735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.089300 (E_RNA)
where:
Base-Base interactions energy: -343.995
where: short stacking energy: -136.997
Base-Backbone interact. energy: -0.123
local terms energy: -142.971339
where:
bonds (distance) C4'-P energy: -27.720
bonds (distance) P-C4' energy: -30.017
flat angles C4'-P-C4' energy: -25.818
flat angles P-C4'-P energy: -18.035
tors. eta vs tors. theta energy: -41.382
Dist. restrs. and SS energy: 3.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -503.832775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.832775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.143462 (E_RNA)
where:
Base-Base interactions energy: -361.817
where: short stacking energy: -135.322
Base-Backbone interact. energy: -0.035
local terms energy: -142.291738
where:
bonds (distance) C4'-P energy: -28.398
bonds (distance) P-C4' energy: -28.796
flat angles C4'-P-C4' energy: -31.475
flat angles P-C4'-P energy: -14.695
tors. eta vs tors. theta energy: -38.927
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: 9
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -432.918811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.918811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.416514 (E_RNA)
where:
Base-Base interactions energy: -312.535
where: short stacking energy: -116.831
Base-Backbone interact. energy: -0.381
local terms energy: -127.500916
where:
bonds (distance) C4'-P energy: -22.858
bonds (distance) P-C4' energy: -24.459
flat angles C4'-P-C4' energy: -24.956
flat angles P-C4'-P energy: -21.034
tors. eta vs tors. theta energy: -34.194
Dist. restrs. and SS energy: 7.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -354.121533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.121533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.214628 (E_RNA)
where:
Base-Base interactions energy: -251.670
where: short stacking energy: -103.990
Base-Backbone interact. energy: -0.207
local terms energy: -109.337282
where:
bonds (distance) C4'-P energy: -17.478
bonds (distance) P-C4' energy: -22.570
flat angles C4'-P-C4' energy: -25.217
flat angles P-C4'-P energy: -15.969
tors. eta vs tors. theta energy: -28.103
Dist. restrs. and SS energy: 7.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -571.783990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.783990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.917994 (E_RNA)
where:
Base-Base interactions energy: -410.643
where: short stacking energy: -162.552
Base-Backbone interact. energy: -0.001
local terms energy: -161.274684
where:
bonds (distance) C4'-P energy: -22.827
bonds (distance) P-C4' energy: -31.299
flat angles C4'-P-C4' energy: -34.494
flat angles P-C4'-P energy: -22.911
tors. eta vs tors. theta energy: -49.743
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: 10
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -544.446908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.446908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.635214 (E_RNA)
where:
Base-Base interactions energy: -393.790
where: short stacking energy: -153.086
Base-Backbone interact. energy: -0.301
local terms energy: -150.544142
where:
bonds (distance) C4'-P energy: -23.685
bonds (distance) P-C4' energy: -25.332
flat angles C4'-P-C4' energy: -30.897
flat angles P-C4'-P energy: -25.619
tors. eta vs tors. theta energy: -45.011
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: 1
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -537.027700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.027700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.135904 (E_RNA)
where:
Base-Base interactions energy: -390.039
where: short stacking energy: -150.912
Base-Backbone interact. energy: -0.013
local terms energy: -147.084831
where:
bonds (distance) C4'-P energy: -24.635
bonds (distance) P-C4' energy: -23.802
flat angles C4'-P-C4' energy: -32.414
flat angles P-C4'-P energy: -21.398
tors. eta vs tors. theta energy: -44.835
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: 4, replica: 6
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -474.465458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.465458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.926790 (E_RNA)
where:
Base-Base interactions energy: -342.917
where: short stacking energy: -136.938
Base-Backbone interact. energy: -0.355
local terms energy: -132.654209
where:
bonds (distance) C4'-P energy: -21.923
bonds (distance) P-C4' energy: -26.462
flat angles C4'-P-C4' energy: -26.187
flat angles P-C4'-P energy: -16.736
tors. eta vs tors. theta energy: -41.346
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -531.014810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.014810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.223543 (E_RNA)
where:
Base-Base interactions energy: -389.616
where: short stacking energy: -149.893
Base-Backbone interact. energy: -0.259
local terms energy: -142.454094
where:
bonds (distance) C4'-P energy: -21.814
bonds (distance) P-C4' energy: -27.551
flat angles C4'-P-C4' energy: -32.066
flat angles P-C4'-P energy: -19.025
tors. eta vs tors. theta energy: -41.998
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -474.706959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.706959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.030565 (E_RNA)
where:
Base-Base interactions energy: -346.318
where: short stacking energy: -137.715
Base-Backbone interact. energy: -0.752
local terms energy: -131.960059
where:
bonds (distance) C4'-P energy: -25.563
bonds (distance) P-C4' energy: -25.630
flat angles C4'-P-C4' energy: -24.923
flat angles P-C4'-P energy: -21.701
tors. eta vs tors. theta energy: -34.143
Dist. restrs. and SS energy: 4.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -521.692234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.692234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.327010 (E_RNA)
where:
Base-Base interactions energy: -376.706
where: short stacking energy: -152.274
Base-Backbone interact. energy: -0.587
local terms energy: -145.034319
where:
bonds (distance) C4'-P energy: -26.224
bonds (distance) P-C4' energy: -24.872
flat angles C4'-P-C4' energy: -31.209
flat angles P-C4'-P energy: -17.179
tors. eta vs tors. theta energy: -45.551
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -466.780550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.780550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.208617 (E_RNA)
where:
Base-Base interactions energy: -340.007
where: short stacking energy: -131.457
Base-Backbone interact. energy: -0.229
local terms energy: -129.071512
where:
bonds (distance) C4'-P energy: -23.094
bonds (distance) P-C4' energy: -27.965
flat angles C4'-P-C4' energy: -20.488
flat angles P-C4'-P energy: -18.277
tors. eta vs tors. theta energy: -39.248
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -436.193930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.193930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.794877 (E_RNA)
where:
Base-Base interactions energy: -320.945
where: short stacking energy: -122.284
Base-Backbone interact. energy: -0.684
local terms energy: -118.165637
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -23.872
flat angles C4'-P-C4' energy: -18.355
flat angles P-C4'-P energy: -16.761
tors. eta vs tors. theta energy: -33.448
Dist. restrs. and SS energy: 3.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -369.518141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.518141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.581510 (E_RNA)
where:
Base-Base interactions energy: -259.473
where: short stacking energy: -115.326
Base-Backbone interact. energy: -0.602
local terms energy: -117.506980
where:
bonds (distance) C4'-P energy: -23.880
bonds (distance) P-C4' energy: -17.104
flat angles C4'-P-C4' energy: -28.798
flat angles P-C4'-P energy: -15.143
tors. eta vs tors. theta energy: -32.581
Dist. restrs. and SS energy: 8.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -573.668266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.668266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.892538 (E_RNA)
where:
Base-Base interactions energy: -408.116
where: short stacking energy: -163.631
Base-Backbone interact. energy: -0.295
local terms energy: -166.362754
where:
bonds (distance) C4'-P energy: -24.517
bonds (distance) P-C4' energy: -31.094
flat angles C4'-P-C4' energy: -34.280
flat angles P-C4'-P energy: -28.384
tors. eta vs tors. theta energy: -48.088
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -542.463802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.463802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.678823 (E_RNA)
where:
Base-Base interactions energy: -399.226
where: short stacking energy: -157.828
Base-Backbone interact. energy: -0.244
local terms energy: -143.208835
where:
bonds (distance) C4'-P energy: -16.147
bonds (distance) P-C4' energy: -24.484
flat angles C4'-P-C4' energy: -34.730
flat angles P-C4'-P energy: -24.236
tors. eta vs tors. theta energy: -43.612
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: 10
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -541.307524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.307524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.600094 (E_RNA)
where:
Base-Base interactions energy: -386.872
where: short stacking energy: -153.647
Base-Backbone interact. energy: -0.266
local terms energy: -156.460481
where:
bonds (distance) C4'-P energy: -27.340
bonds (distance) P-C4' energy: -31.310
flat angles C4'-P-C4' energy: -31.239
flat angles P-C4'-P energy: -22.042
tors. eta vs tors. theta energy: -44.530
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -548.655984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.655984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.000592 (E_RNA)
where:
Base-Base interactions energy: -395.314
where: short stacking energy: -161.519
Base-Backbone interact. energy: -0.004
local terms energy: -153.682628
where:
bonds (distance) C4'-P energy: -22.476
bonds (distance) P-C4' energy: -30.109
flat angles C4'-P-C4' energy: -31.971
flat angles P-C4'-P energy: -22.853
tors. eta vs tors. theta energy: -46.274
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: 6
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -461.177279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.177279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.529719 (E_RNA)
where:
Base-Base interactions energy: -342.983
where: short stacking energy: -131.949
Base-Backbone interact. energy: -0.059
local terms energy: -121.487383
where:
bonds (distance) C4'-P energy: -22.557
bonds (distance) P-C4' energy: -19.408
flat angles C4'-P-C4' energy: -26.482
flat angles P-C4'-P energy: -17.354
tors. eta vs tors. theta energy: -35.686
Dist. restrs. and SS energy: 3.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -523.723380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.723380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.984281 (E_RNA)
where:
Base-Base interactions energy: -381.720
where: short stacking energy: -148.929
Base-Backbone interact. energy: -0.050
local terms energy: -142.472330
where:
bonds (distance) C4'-P energy: -24.354
bonds (distance) P-C4' energy: -22.285
flat angles C4'-P-C4' energy: -31.344
flat angles P-C4'-P energy: -17.685
tors. eta vs tors. theta energy: -46.804
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -451.651444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.651444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.268820 (E_RNA)
where:
Base-Base interactions energy: -321.364
where: short stacking energy: -116.579
Base-Backbone interact. energy: -0.386
local terms energy: -134.519116
where:
bonds (distance) C4'-P energy: -26.457
bonds (distance) P-C4' energy: -23.546
flat angles C4'-P-C4' energy: -30.310
flat angles P-C4'-P energy: -19.614
tors. eta vs tors. theta energy: -34.592
Dist. restrs. and SS energy: 4.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -432.879898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.879898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.465980 (E_RNA)
where:
Base-Base interactions energy: -322.376
where: short stacking energy: -123.163
Base-Backbone interact. energy: 3.055
local terms energy: -117.145194
where:
bonds (distance) C4'-P energy: -25.790
bonds (distance) P-C4' energy: -25.932
flat angles C4'-P-C4' energy: -17.744
flat angles P-C4'-P energy: -14.999
tors. eta vs tors. theta energy: -32.680
Dist. restrs. and SS energy: 3.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -449.017634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.017634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.137274 (E_RNA)
where:
Base-Base interactions energy: -337.886
where: short stacking energy: -130.809
Base-Backbone interact. energy: -0.899
local terms energy: -115.413371
where:
bonds (distance) C4'-P energy: -19.918
bonds (distance) P-C4' energy: -13.883
flat angles C4'-P-C4' energy: -24.514
flat angles P-C4'-P energy: -18.291
tors. eta vs tors. theta energy: -38.807
Dist. restrs. and SS energy: 4.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -386.593084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.593084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.732034 (E_RNA)
where:
Base-Base interactions energy: -278.245
where: short stacking energy: -101.240
Base-Backbone interact. energy: 6.192
local terms energy: -120.679412
where:
bonds (distance) C4'-P energy: -21.674
bonds (distance) P-C4' energy: -22.644
flat angles C4'-P-C4' energy: -28.115
flat angles P-C4'-P energy: -19.701
tors. eta vs tors. theta energy: -28.545
Dist. restrs. and SS energy: 6.139 (S_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: 30
Temperature: 0.900000
Total energy: -572.766344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.766344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.863083 (E_RNA)
where:
Base-Base interactions energy: -415.340
where: short stacking energy: -166.669
Base-Backbone interact. energy: -0.021
local terms energy: -157.501818
where:
bonds (distance) C4'-P energy: -21.503
bonds (distance) P-C4' energy: -27.791
flat angles C4'-P-C4' energy: -32.562
flat angles P-C4'-P energy: -26.034
tors. eta vs tors. theta energy: -49.612
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: 1
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -552.196379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.196379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.719281 (E_RNA)
where:
Base-Base interactions energy: -397.527
where: short stacking energy: -149.918
Base-Backbone interact. energy: -0.551
local terms energy: -154.641092
where:
bonds (distance) C4'-P energy: -19.014
bonds (distance) P-C4' energy: -34.099
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -23.064
tors. eta vs tors. theta energy: -47.024
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -545.191939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.191939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.354153 (E_RNA)
where:
Base-Base interactions energy: -397.571
where: short stacking energy: -159.949
Base-Backbone interact. energy: -0.098
local terms energy: -147.685865
where:
bonds (distance) C4'-P energy: -26.181
bonds (distance) P-C4' energy: -24.496
flat angles C4'-P-C4' energy: -27.611
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -47.582
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: 4, replica: 10
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -533.755831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.755831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.453924 (E_RNA)
where:
Base-Base interactions energy: -395.105
where: short stacking energy: -159.602
Base-Backbone interact. energy: -0.660
local terms energy: -138.873367
where:
bonds (distance) C4'-P energy: -21.758
bonds (distance) P-C4' energy: -25.736
flat angles C4'-P-C4' energy: -24.291
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -45.228
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -537.181613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.181613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.557635 (E_RNA)
where:
Base-Base interactions energy: -386.087
where: short stacking energy: -157.262
Base-Backbone interact. energy: -0.918
local terms energy: -150.552400
where:
bonds (distance) C4'-P energy: -28.420
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -26.549
flat angles P-C4'-P energy: -22.880
tors. eta vs tors. theta energy: -47.425
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -461.781334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.781334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.964959 (E_RNA)
where:
Base-Base interactions energy: -340.151
where: short stacking energy: -133.988
Base-Backbone interact. energy: -0.644
local terms energy: -125.170354
where:
bonds (distance) C4'-P energy: -16.530
bonds (distance) P-C4' energy: -24.510
flat angles C4'-P-C4' energy: -27.143
flat angles P-C4'-P energy: -19.385
tors. eta vs tors. theta energy: -37.602
Dist. restrs. and SS energy: 4.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -455.335844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.335844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.760221 (E_RNA)
where:
Base-Base interactions energy: -328.462
where: short stacking energy: -132.648
Base-Backbone interact. energy: 1.423
local terms energy: -129.720287
where:
bonds (distance) C4'-P energy: -29.282
bonds (distance) P-C4' energy: -21.566
flat angles C4'-P-C4' energy: -30.701
flat angles P-C4'-P energy: -17.763
tors. eta vs tors. theta energy: -30.408
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -446.606804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.606804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.049212 (E_RNA)
where:
Base-Base interactions energy: -326.664
where: short stacking energy: -112.960
Base-Backbone interact. energy: -0.369
local terms energy: -121.015737
where:
bonds (distance) C4'-P energy: -27.700
bonds (distance) P-C4' energy: -21.066
flat angles C4'-P-C4' energy: -22.253
flat angles P-C4'-P energy: -16.829
tors. eta vs tors. theta energy: -33.167
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -480.213567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.213567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.461227 (E_RNA)
where:
Base-Base interactions energy: -360.950
where: short stacking energy: -138.546
Base-Backbone interact. energy: -0.567
local terms energy: -123.094657
where:
bonds (distance) C4'-P energy: -25.378
bonds (distance) P-C4' energy: -17.707
flat angles C4'-P-C4' energy: -29.831
flat angles P-C4'-P energy: -13.004
tors. eta vs tors. theta energy: -37.174
Dist. restrs. and SS energy: 4.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -382.447375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.447375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.752004 (E_RNA)
where:
Base-Base interactions energy: -288.944
where: short stacking energy: -105.722
Base-Backbone interact. energy: 0.543
local terms energy: -96.350613
where:
bonds (distance) C4'-P energy: -21.630
bonds (distance) P-C4' energy: -21.054
flat angles C4'-P-C4' energy: -15.153
flat angles P-C4'-P energy: -10.246
tors. eta vs tors. theta energy: -28.268
Dist. restrs. and SS energy: 2.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -574.110310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.110310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.511513 (E_RNA)
where:
Base-Base interactions energy: -411.400
where: short stacking energy: -169.301
Base-Backbone interact. energy: -0.008
local terms energy: -163.103509
where:
bonds (distance) C4'-P energy: -27.062
bonds (distance) P-C4' energy: -30.870
flat angles C4'-P-C4' energy: -31.111
flat angles P-C4'-P energy: -24.243
tors. eta vs tors. theta energy: -49.817
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -566.180228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.180228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.407602 (E_RNA)
where:
Base-Base interactions energy: -403.169
where: short stacking energy: -166.536
Base-Backbone interact. energy: -0.132
local terms energy: -163.106757
where:
bonds (distance) C4'-P energy: -25.516
bonds (distance) P-C4' energy: -29.284
flat angles C4'-P-C4' energy: -33.638
flat angles P-C4'-P energy: -25.758
tors. eta vs tors. theta energy: -48.912
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -543.164644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.164644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.253406 (E_RNA)
where:
Base-Base interactions energy: -396.747
where: short stacking energy: -157.358
Base-Backbone interact. energy: -0.015
local terms energy: -146.491055
where:
bonds (distance) C4'-P energy: -24.139
bonds (distance) P-C4' energy: -22.608
flat angles C4'-P-C4' energy: -32.211
flat angles P-C4'-P energy: -21.481
tors. eta vs tors. theta energy: -46.053
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: 31
Temperature: 1.050000
Total energy: -540.389055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.389055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.560515 (E_RNA)
where:
Base-Base interactions energy: -405.700
where: short stacking energy: -154.669
Base-Backbone interact. energy: -0.002
local terms energy: -134.858631
where:
bonds (distance) C4'-P energy: -17.670
bonds (distance) P-C4' energy: -17.442
flat angles C4'-P-C4' energy: -30.754
flat angles P-C4'-P energy: -24.473
tors. eta vs tors. theta energy: -44.519
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: 10
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -530.952256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.952256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.675851 (E_RNA)
where:
Base-Base interactions energy: -390.622
where: short stacking energy: -151.522
Base-Backbone interact. energy: -0.348
local terms energy: -140.705892
where:
bonds (distance) C4'-P energy: -19.011
bonds (distance) P-C4' energy: -24.321
flat angles C4'-P-C4' energy: -29.468
flat angles P-C4'-P energy: -21.115
tors. eta vs tors. theta energy: -46.792
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: 6
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -473.996386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.996386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.387173 (E_RNA)
where:
Base-Base interactions energy: -346.477
where: short stacking energy: -137.994
Base-Backbone interact. energy: -0.027
local terms energy: -131.793414
where:
bonds (distance) C4'-P energy: -26.425
bonds (distance) P-C4' energy: -23.603
flat angles C4'-P-C4' energy: -23.852
flat angles P-C4'-P energy: -19.558
tors. eta vs tors. theta energy: -38.356
Dist. restrs. and SS energy: 3.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -450.676024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.676024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.789922 (E_RNA)
where:
Base-Base interactions energy: -319.072
where: short stacking energy: -121.824
Base-Backbone interact. energy: -0.121
local terms energy: -134.596607
where:
bonds (distance) C4'-P energy: -30.554
bonds (distance) P-C4' energy: -32.218
flat angles C4'-P-C4' energy: -23.814
flat angles P-C4'-P energy: -12.391
tors. eta vs tors. theta energy: -35.619
Dist. restrs. and SS energy: 3.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -465.531533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.531533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.231154 (E_RNA)
where:
Base-Base interactions energy: -334.624
where: short stacking energy: -126.264
Base-Backbone interact. energy: -0.142
local terms energy: -139.662917
where:
bonds (distance) C4'-P energy: -29.347
bonds (distance) P-C4' energy: -18.637
flat angles C4'-P-C4' energy: -33.099
flat angles P-C4'-P energy: -22.197
tors. eta vs tors. theta energy: -36.384
Dist. restrs. and SS energy: 7.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -447.313653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.313653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.813652 (E_RNA)
where:
Base-Base interactions energy: -321.538
where: short stacking energy: -110.386
Base-Backbone interact. energy: -0.012
local terms energy: -127.262970
where:
bonds (distance) C4'-P energy: -23.982
bonds (distance) P-C4' energy: -24.340
flat angles C4'-P-C4' energy: -22.998
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -34.292
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -373.908885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.908885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.147121 (E_RNA)
where:
Base-Base interactions energy: -277.095
where: short stacking energy: -101.990
Base-Backbone interact. energy: 3.928
local terms energy: -111.708852
where:
bonds (distance) C4'-P energy: -25.381
bonds (distance) P-C4' energy: -21.151
flat angles C4'-P-C4' energy: -25.239
flat angles P-C4'-P energy: -18.214
tors. eta vs tors. theta energy: -21.724
Dist. restrs. and SS energy: 9.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -577.864929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.864929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.931176 (E_RNA)
where:
Base-Base interactions energy: -407.174
where: short stacking energy: -164.385
Base-Backbone interact. energy: -0.001
local terms energy: -170.756902
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -29.389
flat angles C4'-P-C4' energy: -37.600
flat angles P-C4'-P energy: -26.682
tors. eta vs tors. theta energy: -50.233
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -559.209344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.209344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.394245 (E_RNA)
where:
Base-Base interactions energy: -390.723
where: short stacking energy: -155.572
Base-Backbone interact. energy: -0.009
local terms energy: -168.662805
where:
bonds (distance) C4'-P energy: -33.321
bonds (distance) P-C4' energy: -30.841
flat angles C4'-P-C4' energy: -32.243
flat angles P-C4'-P energy: -24.804
tors. eta vs tors. theta energy: -47.454
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -551.079525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.079525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.308894 (E_RNA)
where:
Base-Base interactions energy: -402.407
where: short stacking energy: -153.165
Base-Backbone interact. energy: -0.063
local terms energy: -148.838736
where:
bonds (distance) C4'-P energy: -23.543
bonds (distance) P-C4' energy: -27.647
flat angles C4'-P-C4' energy: -33.247
flat angles P-C4'-P energy: -18.188
tors. eta vs tors. theta energy: -46.213
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -533.847739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.847739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.103492 (E_RNA)
where:
Base-Base interactions energy: -391.010
where: short stacking energy: -153.967
Base-Backbone interact. energy: -0.046
local terms energy: -143.047505
where:
bonds (distance) C4'-P energy: -23.791
bonds (distance) P-C4' energy: -25.641
flat angles C4'-P-C4' energy: -27.537
flat angles P-C4'-P energy: -21.638
tors. eta vs tors. theta energy: -44.441
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: 6
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -481.966875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.966875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.764494 (E_RNA)
where:
Base-Base interactions energy: -357.190
where: short stacking energy: -142.651
Base-Backbone interact. energy: -0.888
local terms energy: -130.436911
where:
bonds (distance) C4'-P energy: -24.191
bonds (distance) P-C4' energy: -19.703
flat angles C4'-P-C4' energy: -23.886
flat angles P-C4'-P energy: -23.382
tors. eta vs tors. theta energy: -39.274
Dist. restrs. and SS energy: 4.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -515.676158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.676158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.284907 (E_RNA)
where:
Base-Base interactions energy: -373.884
where: short stacking energy: -142.163
Base-Backbone interact. energy: -0.258
local terms energy: -142.142846
where:
bonds (distance) C4'-P energy: -29.286
bonds (distance) P-C4' energy: -28.755
flat angles C4'-P-C4' energy: -26.885
flat angles P-C4'-P energy: -15.251
tors. eta vs tors. theta energy: -41.966
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: 7, replica: 5
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -481.718168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.718168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.940547 (E_RNA)
where:
Base-Base interactions energy: -361.778
where: short stacking energy: -133.213
Base-Backbone interact. energy: -0.179
local terms energy: -123.983067
where:
bonds (distance) C4'-P energy: -24.140
bonds (distance) P-C4' energy: -14.779
flat angles C4'-P-C4' energy: -28.775
flat angles P-C4'-P energy: -15.544
tors. eta vs tors. theta energy: -40.744
Dist. restrs. and SS energy: 4.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -448.091644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.091644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.311986 (E_RNA)
where:
Base-Base interactions energy: -322.777
where: short stacking energy: -127.610
Base-Backbone interact. energy: 0.126
local terms energy: -128.660676
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -23.006
flat angles C4'-P-C4' energy: -27.771
flat angles P-C4'-P energy: -15.950
tors. eta vs tors. theta energy: -34.111
Dist. restrs. and SS energy: 3.220 (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: 3
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -376.117529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.117529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.902971 (E_RNA)
where:
Base-Base interactions energy: -277.818
where: short stacking energy: -97.690
Base-Backbone interact. energy: -1.051
local terms energy: -102.034192
where:
bonds (distance) C4'-P energy: -17.358
bonds (distance) P-C4' energy: -24.590
flat angles C4'-P-C4' energy: -21.021
flat angles P-C4'-P energy: -12.419
tors. eta vs tors. theta energy: -26.646
Dist. restrs. and SS energy: 4.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -427.552904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.552904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.087795 (E_RNA)
where:
Base-Base interactions energy: -315.423
where: short stacking energy: -124.882
Base-Backbone interact. energy: -1.090
local terms energy: -115.574969
where:
bonds (distance) C4'-P energy: -18.153
bonds (distance) P-C4' energy: -26.430
flat angles C4'-P-C4' energy: -17.922
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -32.177
Dist. restrs. and SS energy: 4.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -571.570797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.570797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.966737 (E_RNA)
where:
Base-Base interactions energy: -402.721
where: short stacking energy: -164.160
Base-Backbone interact. energy: -0.185
local terms energy: -169.061333
where:
bonds (distance) C4'-P energy: -31.466
bonds (distance) P-C4' energy: -28.948
flat angles C4'-P-C4' energy: -32.823
flat angles P-C4'-P energy: -24.645
tors. eta vs tors. theta energy: -51.179
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -561.205300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.205300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.350966 (E_RNA)
where:
Base-Base interactions energy: -399.161
where: short stacking energy: -160.430
Base-Backbone interact. energy: -0.014
local terms energy: -162.175268
where:
bonds (distance) C4'-P energy: -31.884
bonds (distance) P-C4' energy: -29.054
flat angles C4'-P-C4' energy: -29.833
flat angles P-C4'-P energy: -23.612
tors. eta vs tors. theta energy: -47.792
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: 33
Temperature: 1.000000
Total energy: -553.778482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.778482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.030479 (E_RNA)
where:
Base-Base interactions energy: -401.861
where: short stacking energy: -165.347
Base-Backbone interact. energy: -0.238
local terms energy: -151.930988
where:
bonds (distance) C4'-P energy: -23.066
bonds (distance) P-C4' energy: -30.434
flat angles C4'-P-C4' energy: -28.766
flat angles P-C4'-P energy: -24.131
tors. eta vs tors. theta energy: -45.532
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: 1
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -546.108487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.108487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.333515 (E_RNA)
where:
Base-Base interactions energy: -397.521
where: short stacking energy: -155.201
Base-Backbone interact. energy: -0.059
local terms energy: -148.754353
where:
bonds (distance) C4'-P energy: -27.997
bonds (distance) P-C4' energy: -29.892
flat angles C4'-P-C4' energy: -28.617
flat angles P-C4'-P energy: -15.919
tors. eta vs tors. theta energy: -46.328
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -473.778320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.778320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.535852 (E_RNA)
where:
Base-Base interactions energy: -340.825
where: short stacking energy: -125.826
Base-Backbone interact. energy: -0.067
local terms energy: -135.986131
where:
bonds (distance) C4'-P energy: -26.184
bonds (distance) P-C4' energy: -28.721
flat angles C4'-P-C4' energy: -25.837
flat angles P-C4'-P energy: -16.523
tors. eta vs tors. theta energy: -38.721
Dist. restrs. and SS energy: 2.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -503.890010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.890010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.165242 (E_RNA)
where:
Base-Base interactions energy: -366.839
where: short stacking energy: -138.943
Base-Backbone interact. energy: 1.475
local terms energy: -138.801203
where:
bonds (distance) C4'-P energy: -26.478
bonds (distance) P-C4' energy: -22.339
flat angles C4'-P-C4' energy: -26.337
flat angles P-C4'-P energy: -22.407
tors. eta vs tors. theta energy: -41.240
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -485.522714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.522714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.983638 (E_RNA)
where:
Base-Base interactions energy: -358.111
where: short stacking energy: -124.249
Base-Backbone interact. energy: -1.183
local terms energy: -129.689125
where:
bonds (distance) C4'-P energy: -18.278
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -27.743
flat angles P-C4'-P energy: -19.066
tors. eta vs tors. theta energy: -36.813
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: 8, replica: 9
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -433.147075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.147075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.583353 (E_RNA)
where:
Base-Base interactions energy: -318.534
where: short stacking energy: -117.796
Base-Backbone interact. energy: 1.452
local terms energy: -123.500705
where:
bonds (distance) C4'-P energy: -25.081
bonds (distance) P-C4' energy: -19.915
flat angles C4'-P-C4' energy: -28.375
flat angles P-C4'-P energy: -16.133
tors. eta vs tors. theta energy: -33.997
Dist. restrs. and SS energy: 7.436 (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: 3
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -383.602379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.602379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.847550 (E_RNA)
where:
Base-Base interactions energy: -285.617
where: short stacking energy: -106.771
Base-Backbone interact. energy: -0.961
local terms energy: -101.269616
where:
bonds (distance) C4'-P energy: -25.982
bonds (distance) P-C4' energy: -14.937
flat angles C4'-P-C4' energy: -22.559
flat angles P-C4'-P energy: -13.435
tors. eta vs tors. theta energy: -24.356
Dist. restrs. and SS energy: 4.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -435.292550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.292550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.185651 (E_RNA)
where:
Base-Base interactions energy: -326.185
where: short stacking energy: -130.593
Base-Backbone interact. energy: -0.504
local terms energy: -111.497392
where:
bonds (distance) C4'-P energy: -22.693
bonds (distance) P-C4' energy: -16.891
flat angles C4'-P-C4' energy: -26.042
flat angles P-C4'-P energy: -13.496
tors. eta vs tors. theta energy: -32.375
Dist. restrs. and SS energy: 2.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -577.790630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.790630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.994226 (E_RNA)
where:
Base-Base interactions energy: -416.521
where: short stacking energy: -171.366
Base-Backbone interact. energy: -0.008
local terms energy: -161.577293
where:
bonds (distance) C4'-P energy: -22.636
bonds (distance) P-C4' energy: -29.845
flat angles C4'-P-C4' energy: -33.930
flat angles P-C4'-P energy: -24.711
tors. eta vs tors. theta energy: -50.456
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -559.545861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.545861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.827286 (E_RNA)
where:
Base-Base interactions energy: -404.955
where: short stacking energy: -166.993
Base-Backbone interact. energy: -0.247
local terms energy: -154.762265
where:
bonds (distance) C4'-P energy: -18.643
bonds (distance) P-C4' energy: -32.985
flat angles C4'-P-C4' energy: -32.835
flat angles P-C4'-P energy: -24.356
tors. eta vs tors. theta energy: -45.943
Dist. restrs. and SS energy: 0.281 (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: 7
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -558.395990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.395990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.557991 (E_RNA)
where:
Base-Base interactions energy: -404.811
where: short stacking energy: -156.606
Base-Backbone interact. energy: -0.027
local terms energy: -153.720236
where:
bonds (distance) C4'-P energy: -24.958
bonds (distance) P-C4' energy: -26.995
flat angles C4'-P-C4' energy: -33.256
flat angles P-C4'-P energy: -20.937
tors. eta vs tors. theta energy: -47.575
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: 4, replica: 1
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -527.584035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.584035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.972128 (E_RNA)
where:
Base-Base interactions energy: -388.701
where: short stacking energy: -149.118
Base-Backbone interact. energy: -0.059
local terms energy: -139.212162
where:
bonds (distance) C4'-P energy: -21.785
bonds (distance) P-C4' energy: -26.675
flat angles C4'-P-C4' energy: -26.676
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -41.322
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -508.056316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.056316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.328894 (E_RNA)
where:
Base-Base interactions energy: -363.551
where: short stacking energy: -138.166
Base-Backbone interact. energy: -0.609
local terms energy: -144.169133
where:
bonds (distance) C4'-P energy: -26.637
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -24.328
flat angles P-C4'-P energy: -20.861
tors. eta vs tors. theta energy: -44.555
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: 6
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -445.055206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.055206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.189430 (E_RNA)
where:
Base-Base interactions energy: -322.205
where: short stacking energy: -135.041
Base-Backbone interact. energy: 0.750
local terms energy: -127.735105
where:
bonds (distance) C4'-P energy: -16.605
bonds (distance) P-C4' energy: -27.422
flat angles C4'-P-C4' energy: -24.493
flat angles P-C4'-P energy: -22.163
tors. eta vs tors. theta energy: -37.051
Dist. restrs. and SS energy: 4.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -460.023154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.023154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.379672 (E_RNA)
where:
Base-Base interactions energy: -330.637
where: short stacking energy: -127.491
Base-Backbone interact. energy: -0.483
local terms energy: -131.259753
where:
bonds (distance) C4'-P energy: -22.202
bonds (distance) P-C4' energy: -28.326
flat angles C4'-P-C4' energy: -26.735
flat angles P-C4'-P energy: -22.606
tors. eta vs tors. theta energy: -31.391
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: 8, replica: 5
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -475.224469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.224469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.054400 (E_RNA)
where:
Base-Base interactions energy: -358.887
where: short stacking energy: -131.442
Base-Backbone interact. energy: 0.653
local terms energy: -120.821179
where:
bonds (distance) C4'-P energy: -22.950
bonds (distance) P-C4' energy: -23.056
flat angles C4'-P-C4' energy: -15.867
flat angles P-C4'-P energy: -20.711
tors. eta vs tors. theta energy: -38.238
Dist. restrs. and SS energy: 3.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -419.084621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.084621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.182707 (E_RNA)
where:
Base-Base interactions energy: -312.921
where: short stacking energy: -112.888
Base-Backbone interact. energy: 1.546
local terms energy: -110.808531
where:
bonds (distance) C4'-P energy: -22.572
bonds (distance) P-C4' energy: -22.173
flat angles C4'-P-C4' energy: -20.727
flat angles P-C4'-P energy: -14.619
tors. eta vs tors. theta energy: -30.716
Dist. restrs. and SS energy: 3.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -368.242477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.242477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.861397 (E_RNA)
where:
Base-Base interactions energy: -268.907
where: short stacking energy: -94.237
Base-Backbone interact. energy: 8.761
local terms energy: -114.715228
where:
bonds (distance) C4'-P energy: -28.242
bonds (distance) P-C4' energy: -22.260
flat angles C4'-P-C4' energy: -24.513
flat angles P-C4'-P energy: -15.115
tors. eta vs tors. theta energy: -24.585
Dist. restrs. and SS energy: 6.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -569.993591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.993591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.022378 (E_RNA)
where:
Base-Base interactions energy: -409.683
where: short stacking energy: -167.996
Base-Backbone interact. energy: -0.014
local terms energy: -160.325343
where:
bonds (distance) C4'-P energy: -25.206
bonds (distance) P-C4' energy: -28.284
flat angles C4'-P-C4' energy: -31.652
flat angles P-C4'-P energy: -26.085
tors. eta vs tors. theta energy: -49.098
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: 7
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -567.640289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.640289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.813952 (E_RNA)
where:
Base-Base interactions energy: -415.173
where: short stacking energy: -167.409
Base-Backbone interact. energy: -0.125
local terms energy: -152.515720
where:
bonds (distance) C4'-P energy: -29.152
bonds (distance) P-C4' energy: -25.376
flat angles C4'-P-C4' energy: -28.031
flat angles P-C4'-P energy: -24.242
tors. eta vs tors. theta energy: -45.715
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: 35
Temperature: 1.000000
Total energy: -547.747862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.747862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.470925 (E_RNA)
where:
Base-Base interactions energy: -394.040
where: short stacking energy: -154.111
Base-Backbone interact. energy: -0.706
local terms energy: -153.724689
where:
bonds (distance) C4'-P energy: -28.654
bonds (distance) P-C4' energy: -28.757
flat angles C4'-P-C4' energy: -29.418
flat angles P-C4'-P energy: -23.479
tors. eta vs tors. theta energy: -43.416
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -541.074865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.074865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.352020 (E_RNA)
where:
Base-Base interactions energy: -388.429
where: short stacking energy: -154.554
Base-Backbone interact. energy: -0.132
local terms energy: -152.790440
where:
bonds (distance) C4'-P energy: -24.338
bonds (distance) P-C4' energy: -30.910
flat angles C4'-P-C4' energy: -29.692
flat angles P-C4'-P energy: -21.906
tors. eta vs tors. theta energy: -45.944
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: 10
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -519.622679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.622679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.724982 (E_RNA)
where:
Base-Base interactions energy: -377.700
where: short stacking energy: -144.467
Base-Backbone interact. energy: -0.511
local terms energy: -141.965371
where:
bonds (distance) C4'-P energy: -19.810
bonds (distance) P-C4' energy: -28.729
flat angles C4'-P-C4' energy: -23.866
flat angles P-C4'-P energy: -24.643
tors. eta vs tors. theta energy: -44.918
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -475.885359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.885359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.158830 (E_RNA)
where:
Base-Base interactions energy: -344.246
where: short stacking energy: -129.032
Base-Backbone interact. energy: -0.207
local terms energy: -134.705859
where:
bonds (distance) C4'-P energy: -21.713
bonds (distance) P-C4' energy: -29.110
flat angles C4'-P-C4' energy: -27.767
flat angles P-C4'-P energy: -17.538
tors. eta vs tors. theta energy: -38.576
Dist. restrs. and SS energy: 3.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -452.450226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.450226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.512025 (E_RNA)
where:
Base-Base interactions energy: -333.463
where: short stacking energy: -125.496
Base-Backbone interact. energy: 1.835
local terms energy: -121.883704
where:
bonds (distance) C4'-P energy: -18.454
bonds (distance) P-C4' energy: -26.712
flat angles C4'-P-C4' energy: -26.779
flat angles P-C4'-P energy: -18.001
tors. eta vs tors. theta energy: -31.938
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: 8, replica: 5
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -456.294331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.294331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.305250 (E_RNA)
where:
Base-Base interactions energy: -337.895
where: short stacking energy: -125.671
Base-Backbone interact. energy: 4.503
local terms energy: -128.119337
where:
bonds (distance) C4'-P energy: -26.800
bonds (distance) P-C4' energy: -27.340
flat angles C4'-P-C4' energy: -23.711
flat angles P-C4'-P energy: -21.627
tors. eta vs tors. theta energy: -28.641
Dist. restrs. and SS energy: 4.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -433.265129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.265129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.568805 (E_RNA)
where:
Base-Base interactions energy: -322.358
where: short stacking energy: -111.149
Base-Backbone interact. energy: -0.227
local terms energy: -111.984317
where:
bonds (distance) C4'-P energy: -15.071
bonds (distance) P-C4' energy: -29.749
flat angles C4'-P-C4' energy: -25.196
flat angles P-C4'-P energy: -17.074
tors. eta vs tors. theta energy: -24.894
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -382.083360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.083360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.803825 (E_RNA)
where:
Base-Base interactions energy: -286.008
where: short stacking energy: -101.014
Base-Backbone interact. energy: 3.248
local terms energy: -105.043698
where:
bonds (distance) C4'-P energy: -21.762
bonds (distance) P-C4' energy: -24.507
flat angles C4'-P-C4' energy: -18.819
flat angles P-C4'-P energy: -15.825
tors. eta vs tors. theta energy: -24.131
Dist. restrs. and SS energy: 5.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -574.131416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.131416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.305612 (E_RNA)
where:
Base-Base interactions energy: -406.274
where: short stacking energy: -166.086
Base-Backbone interact. energy: -0.317
local terms energy: -167.714796
where:
bonds (distance) C4'-P energy: -29.130
bonds (distance) P-C4' energy: -31.214
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -26.312
tors. eta vs tors. theta energy: -49.761
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -555.991192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.991192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.346378 (E_RNA)
where:
Base-Base interactions energy: -406.630
where: short stacking energy: -159.340
Base-Backbone interact. energy: -0.042
local terms energy: -149.674835
where:
bonds (distance) C4'-P energy: -24.579
bonds (distance) P-C4' energy: -20.333
flat angles C4'-P-C4' energy: -30.142
flat angles P-C4'-P energy: -25.326
tors. eta vs tors. theta energy: -49.294
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -545.009963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.009963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.361553 (E_RNA)
where:
Base-Base interactions energy: -388.948
where: short stacking energy: -156.052
Base-Backbone interact. energy: -0.009
local terms energy: -156.405287
where:
bonds (distance) C4'-P energy: -28.513
bonds (distance) P-C4' energy: -25.849
flat angles C4'-P-C4' energy: -31.307
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -46.944
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -530.778093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.778093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.676056 (E_RNA)
where:
Base-Base interactions energy: -386.883
where: short stacking energy: -158.024
Base-Backbone interact. energy: -0.005
local terms energy: -144.788608
where:
bonds (distance) C4'-P energy: -27.904
bonds (distance) P-C4' energy: -23.758
flat angles C4'-P-C4' energy: -29.603
flat angles P-C4'-P energy: -19.089
tors. eta vs tors. theta energy: -44.435
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -527.806302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.806302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.677142 (E_RNA)
where:
Base-Base interactions energy: -387.290
where: short stacking energy: -149.512
Base-Backbone interact. energy: -0.277
local terms energy: -141.109717
where:
bonds (distance) C4'-P energy: -28.540
bonds (distance) P-C4' energy: -24.484
flat angles C4'-P-C4' energy: -25.771
flat angles P-C4'-P energy: -19.377
tors. eta vs tors. theta energy: -42.936
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -473.464644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.464644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.254230 (E_RNA)
where:
Base-Base interactions energy: -351.598
where: short stacking energy: -135.761
Base-Backbone interact. energy: -0.071
local terms energy: -124.584424
where:
bonds (distance) C4'-P energy: -20.548
bonds (distance) P-C4' energy: -19.451
flat angles C4'-P-C4' energy: -27.103
flat angles P-C4'-P energy: -16.855
tors. eta vs tors. theta energy: -40.627
Dist. restrs. and SS energy: 2.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -456.837535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.837535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.435195 (E_RNA)
where:
Base-Base interactions energy: -330.646
where: short stacking energy: -121.897
Base-Backbone interact. energy: -0.153
local terms energy: -128.636299
where:
bonds (distance) C4'-P energy: -20.852
bonds (distance) P-C4' energy: -26.460
flat angles C4'-P-C4' energy: -26.099
flat angles P-C4'-P energy: -19.946
tors. eta vs tors. theta energy: -35.280
Dist. restrs. and SS energy: 2.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -474.115744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.115744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.822847 (E_RNA)
where:
Base-Base interactions energy: -341.505
where: short stacking energy: -126.192
Base-Backbone interact. energy: 2.790
local terms energy: -138.107343
where:
bonds (distance) C4'-P energy: -28.078
bonds (distance) P-C4' energy: -23.740
flat angles C4'-P-C4' energy: -31.436
flat angles P-C4'-P energy: -20.263
tors. eta vs tors. theta energy: -34.590
Dist. restrs. and SS energy: 2.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -430.909708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.909708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.018801 (E_RNA)
where:
Base-Base interactions energy: -305.330
where: short stacking energy: -110.406
Base-Backbone interact. energy: -0.192
local terms energy: -130.496840
where:
bonds (distance) C4'-P energy: -23.461
bonds (distance) P-C4' energy: -30.490
flat angles C4'-P-C4' energy: -26.983
flat angles P-C4'-P energy: -13.617
tors. eta vs tors. theta energy: -35.946
Dist. restrs. and SS energy: 5.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -376.506047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.506047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.829771 (E_RNA)
where:
Base-Base interactions energy: -282.316
where: short stacking energy: -99.921
Base-Backbone interact. energy: 0.133
local terms energy: -100.646987
where:
bonds (distance) C4'-P energy: -26.946
bonds (distance) P-C4' energy: -23.955
flat angles C4'-P-C4' energy: -17.256
flat angles P-C4'-P energy: -6.684
tors. eta vs tors. theta energy: -25.806
Dist. restrs. and SS energy: 6.324 (S_DIST_RNA)
chem. 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: -566.938148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.938148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.954524 (E_RNA)
where:
Base-Base interactions energy: -406.719
where: short stacking energy: -165.062
Base-Backbone interact. energy: -0.020
local terms energy: -160.322838
where:
bonds (distance) C4'-P energy: -27.380
bonds (distance) P-C4' energy: -29.532
flat angles C4'-P-C4' energy: -31.178
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -49.492
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -571.613037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.613037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.903617 (E_RNA)
where:
Base-Base interactions energy: -418.587
where: short stacking energy: -167.672
Base-Backbone interact. energy: -0.006
local terms energy: -153.311223
where:
bonds (distance) C4'-P energy: -19.228
bonds (distance) P-C4' energy: -29.513
flat angles C4'-P-C4' energy: -32.156
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -49.674
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: 1
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -543.062493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.062493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.378412 (E_RNA)
where:
Base-Base interactions energy: -388.705
where: short stacking energy: -158.364
Base-Backbone interact. energy: -0.163
local terms energy: -154.510367
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -30.058
flat angles C4'-P-C4' energy: -30.174
flat angles P-C4'-P energy: -20.428
tors. eta vs tors. theta energy: -47.284
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: 10
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -531.467274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.467274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.752308 (E_RNA)
where:
Base-Base interactions energy: -388.352
where: short stacking energy: -148.520
Base-Backbone interact. energy: -0.492
local terms energy: -142.907967
where:
bonds (distance) C4'-P energy: -25.244
bonds (distance) P-C4' energy: -26.493
flat angles C4'-P-C4' energy: -30.227
flat angles P-C4'-P energy: -17.410
tors. eta vs tors. theta energy: -43.533
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -530.101757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.101757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.188605 (E_RNA)
where:
Base-Base interactions energy: -392.174
where: short stacking energy: -152.016
Base-Backbone interact. energy: -0.002
local terms energy: -139.400751
where:
bonds (distance) C4'-P energy: -22.426
bonds (distance) P-C4' energy: -27.021
flat angles C4'-P-C4' energy: -29.071
flat angles P-C4'-P energy: -18.133
tors. eta vs tors. theta energy: -42.749
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -461.693951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.693951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.384285 (E_RNA)
where:
Base-Base interactions energy: -337.338
where: short stacking energy: -126.209
Base-Backbone interact. energy: -0.019
local terms energy: -127.027771
where:
bonds (distance) C4'-P energy: -23.482
bonds (distance) P-C4' energy: -27.965
flat angles C4'-P-C4' energy: -29.101
flat angles P-C4'-P energy: -8.671
tors. eta vs tors. theta energy: -37.809
Dist. restrs. and SS energy: 2.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -464.579513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.579513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.745832 (E_RNA)
where:
Base-Base interactions energy: -345.592
where: short stacking energy: -134.702
Base-Backbone interact. energy: -0.212
local terms energy: -119.941960
where:
bonds (distance) C4'-P energy: -24.953
bonds (distance) P-C4' energy: -22.188
flat angles C4'-P-C4' energy: -30.377
flat angles P-C4'-P energy: -13.399
tors. eta vs tors. theta energy: -29.025
Dist. restrs. and SS energy: 1.166 (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: 5
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -489.181476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.181476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.948832 (E_RNA)
where:
Base-Base interactions energy: -355.151
where: short stacking energy: -134.893
Base-Backbone interact. energy: -0.182
local terms energy: -134.615936
where:
bonds (distance) C4'-P energy: -23.440
bonds (distance) P-C4' energy: -23.620
flat angles C4'-P-C4' energy: -27.896
flat angles P-C4'-P energy: -21.606
tors. eta vs tors. theta energy: -38.055
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: 8
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -425.151423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.151423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.295443 (E_RNA)
where:
Base-Base interactions energy: -299.481
where: short stacking energy: -119.318
Base-Backbone interact. energy: 0.788
local terms energy: -132.602183
where:
bonds (distance) C4'-P energy: -24.706
bonds (distance) P-C4' energy: -29.377
flat angles C4'-P-C4' energy: -25.685
flat angles P-C4'-P energy: -21.436
tors. eta vs tors. theta energy: -31.397
Dist. restrs. and SS energy: 6.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -363.483580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.483580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.258272 (E_RNA)
where:
Base-Base interactions energy: -262.769
where: short stacking energy: -91.421
Base-Backbone interact. energy: -0.051
local terms energy: -105.437779
where:
bonds (distance) C4'-P energy: -15.084
bonds (distance) P-C4' energy: -30.752
flat angles C4'-P-C4' energy: -22.539
flat angles P-C4'-P energy: -15.400
tors. eta vs tors. theta energy: -21.663
Dist. restrs. and SS energy: 4.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -574.159839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.159839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.196654 (E_RNA)
where:
Base-Base interactions energy: -412.667
where: short stacking energy: -164.229
Base-Backbone interact. energy: -0.124
local terms energy: -161.405915
where:
bonds (distance) C4'-P energy: -32.094
bonds (distance) P-C4' energy: -24.089
flat angles C4'-P-C4' energy: -31.359
flat angles P-C4'-P energy: -23.240
tors. eta vs tors. theta energy: -50.624
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: 38
Temperature: 0.950000
Total energy: -560.504797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.504797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.695883 (E_RNA)
where:
Base-Base interactions energy: -402.717
where: short stacking energy: -160.430
Base-Backbone interact. energy: -0.001
local terms energy: -157.977829
where:
bonds (distance) C4'-P energy: -27.734
bonds (distance) P-C4' energy: -28.352
flat angles C4'-P-C4' energy: -27.354
flat angles P-C4'-P energy: -24.743
tors. eta vs tors. theta energy: -49.794
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: 10
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -537.240096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.240096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.568973 (E_RNA)
where:
Base-Base interactions energy: -379.515
where: short stacking energy: -145.623
Base-Backbone interact. energy: -0.665
local terms energy: -157.388965
where:
bonds (distance) C4'-P energy: -29.938
bonds (distance) P-C4' energy: -30.716
flat angles C4'-P-C4' energy: -28.936
flat angles P-C4'-P energy: -23.110
tors. eta vs tors. theta energy: -44.689
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -548.739389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.739389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.941668 (E_RNA)
where:
Base-Base interactions energy: -396.119
where: short stacking energy: -160.957
Base-Backbone interact. energy: -0.047
local terms energy: -152.775433
where:
bonds (distance) C4'-P energy: -20.957
bonds (distance) P-C4' energy: -27.219
flat angles C4'-P-C4' energy: -32.622
flat angles P-C4'-P energy: -23.797
tors. eta vs tors. theta energy: -48.180
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: 5, replica: 4
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -532.400510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.400510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.567757 (E_RNA)
where:
Base-Base interactions energy: -386.928
where: short stacking energy: -145.370
Base-Backbone interact. energy: -0.001
local terms energy: -145.638895
where:
bonds (distance) C4'-P energy: -20.828
bonds (distance) P-C4' energy: -27.477
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -21.163
tors. eta vs tors. theta energy: -44.452
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: 6, replica: 6
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -467.774777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.774777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.671507 (E_RNA)
where:
Base-Base interactions energy: -335.125
where: short stacking energy: -112.182
Base-Backbone interact. energy: -0.050
local terms energy: -133.496312
where:
bonds (distance) C4'-P energy: -24.590
bonds (distance) P-C4' energy: -29.192
flat angles C4'-P-C4' energy: -27.457
flat angles P-C4'-P energy: -17.822
tors. eta vs tors. theta energy: -34.436
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: 7, replica: 5
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -499.350197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.350197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.873858 (E_RNA)
where:
Base-Base interactions energy: -358.825
where: short stacking energy: -135.944
Base-Backbone interact. energy: -0.081
local terms energy: -141.898119
where:
bonds (distance) C4'-P energy: -24.293
bonds (distance) P-C4' energy: -29.580
flat angles C4'-P-C4' energy: -27.541
flat angles P-C4'-P energy: -18.899
tors. eta vs tors. theta energy: -41.585
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -444.472087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.472087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.489210 (E_RNA)
where:
Base-Base interactions energy: -321.483
where: short stacking energy: -122.117
Base-Backbone interact. energy: 0.526
local terms energy: -125.532796
where:
bonds (distance) C4'-P energy: -19.361
bonds (distance) P-C4' energy: -28.751
flat angles C4'-P-C4' energy: -29.474
flat angles P-C4'-P energy: -16.243
tors. eta vs tors. theta energy: -31.704
Dist. restrs. and SS energy: 2.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -448.001652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.001652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.581474 (E_RNA)
where:
Base-Base interactions energy: -324.138
where: short stacking energy: -123.260
Base-Backbone interact. energy: 2.148
local terms energy: -128.591775
where:
bonds (distance) C4'-P energy: -21.539
bonds (distance) P-C4' energy: -24.655
flat angles C4'-P-C4' energy: -28.797
flat angles P-C4'-P energy: -18.608
tors. eta vs tors. theta energy: -34.992
Dist. restrs. and SS energy: 2.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -364.575482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.575482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.269232 (E_RNA)
where:
Base-Base interactions energy: -264.984
where: short stacking energy: -104.112
Base-Backbone interact. energy: -0.624
local terms energy: -104.661300
where:
bonds (distance) C4'-P energy: -18.577
bonds (distance) P-C4' energy: -25.957
flat angles C4'-P-C4' energy: -26.277
flat angles P-C4'-P energy: -7.547
tors. eta vs tors. theta energy: -26.303
Dist. restrs. and SS energy: 5.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -564.779869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.779869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.047949 (E_RNA)
where:
Base-Base interactions energy: -412.526
where: short stacking energy: -164.598
Base-Backbone interact. energy: -0.001
local terms energy: -152.520831
where:
bonds (distance) C4'-P energy: -22.399
bonds (distance) P-C4' energy: -33.638
flat angles C4'-P-C4' energy: -26.855
flat angles P-C4'-P energy: -21.345
tors. eta vs tors. theta energy: -48.284
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: 39
Temperature: 0.950000
Total energy: -558.076596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.076596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.597364 (E_RNA)
where:
Base-Base interactions energy: -394.724
where: short stacking energy: -159.436
Base-Backbone interact. energy: -0.038
local terms energy: -163.834862
where:
bonds (distance) C4'-P energy: -28.263
bonds (distance) P-C4' energy: -29.491
flat angles C4'-P-C4' energy: -33.387
flat angles P-C4'-P energy: -26.502
tors. eta vs tors. theta energy: -46.190
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -527.507385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.507385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.729698 (E_RNA)
where:
Base-Base interactions energy: -379.987
where: short stacking energy: -146.338
Base-Backbone interact. energy: 0.590
local terms energy: -152.273672
where:
bonds (distance) C4'-P energy: -28.312
bonds (distance) P-C4' energy: -31.846
flat angles C4'-P-C4' energy: -31.045
flat angles P-C4'-P energy: -18.693
tors. eta vs tors. theta energy: -42.378
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.941 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -551.415708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.415708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.204317 (E_RNA)
where:
Base-Base interactions energy: -406.616
where: short stacking energy: -165.898
Base-Backbone interact. energy: -0.005
local terms energy: -145.583312
where:
bonds (distance) C4'-P energy: -20.394
bonds (distance) P-C4' energy: -30.481
flat angles C4'-P-C4' energy: -28.431
flat angles P-C4'-P energy: -18.558
tors. eta vs tors. theta energy: -47.720
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -523.575632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.575632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.893568 (E_RNA)
where:
Base-Base interactions energy: -379.611
where: short stacking energy: -149.973
Base-Backbone interact. energy: -0.016
local terms energy: -144.266320
where:
bonds (distance) C4'-P energy: -24.574
bonds (distance) P-C4' energy: -19.171
flat angles C4'-P-C4' energy: -33.609
flat angles P-C4'-P energy: -23.621
tors. eta vs tors. theta energy: -43.291
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: 5
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -505.658422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.658422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.748680 (E_RNA)
where:
Base-Base interactions energy: -369.546
where: short stacking energy: -138.733
Base-Backbone interact. energy: -0.021
local terms energy: -137.084458
where:
bonds (distance) C4'-P energy: -26.231
bonds (distance) P-C4' energy: -19.349
flat angles C4'-P-C4' energy: -28.895
flat angles P-C4'-P energy: -20.768
tors. eta vs tors. theta energy: -41.842
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -462.534075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.534075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.269978 (E_RNA)
where:
Base-Base interactions energy: -333.902
where: short stacking energy: -119.110
Base-Backbone interact. energy: 0.878
local terms energy: -130.246277
where:
bonds (distance) C4'-P energy: -21.825
bonds (distance) P-C4' energy: -29.680
flat angles C4'-P-C4' energy: -26.924
flat angles P-C4'-P energy: -17.345
tors. eta vs tors. theta energy: -34.472
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -455.060496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.060496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.663088 (E_RNA)
where:
Base-Base interactions energy: -330.931
where: short stacking energy: -123.490
Base-Backbone interact. energy: 0.909
local terms energy: -128.641014
where:
bonds (distance) C4'-P energy: -21.974
bonds (distance) P-C4' energy: -30.745
flat angles C4'-P-C4' energy: -22.675
flat angles P-C4'-P energy: -19.111
tors. eta vs tors. theta energy: -34.136
Dist. restrs. and SS energy: 3.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -434.592108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.592108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.039182 (E_RNA)
where:
Base-Base interactions energy: -312.067
where: short stacking energy: -117.672
Base-Backbone interact. energy: 0.258
local terms energy: -125.230793
where:
bonds (distance) C4'-P energy: -17.710
bonds (distance) P-C4' energy: -22.686
flat angles C4'-P-C4' energy: -27.614
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -35.973
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -360.813003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.813003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.871744 (E_RNA)
where:
Base-Base interactions energy: -265.318
where: short stacking energy: -100.786
Base-Backbone interact. energy: 1.660
local terms energy: -105.213332
where:
bonds (distance) C4'-P energy: -18.020
bonds (distance) P-C4' energy: -25.794
flat angles C4'-P-C4' energy: -19.315
flat angles P-C4'-P energy: -15.924
tors. eta vs tors. theta energy: -26.160
Dist. restrs. and SS energy: 8.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -574.139936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.139936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.882731 (E_RNA)
where:
Base-Base interactions energy: -410.230
where: short stacking energy: -166.652
Base-Backbone interact. energy: -0.004
local terms energy: -164.648324
where:
bonds (distance) C4'-P energy: -30.471
bonds (distance) P-C4' energy: -29.222
flat angles C4'-P-C4' energy: -31.099
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -51.008
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: 2, replica: 7
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -566.810935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.810935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.059457 (E_RNA)
where:
Base-Base interactions energy: -407.654
where: short stacking energy: -165.522
Base-Backbone interact. energy: -0.018
local terms energy: -159.387387
where:
bonds (distance) C4'-P energy: -29.361
bonds (distance) P-C4' energy: -27.270
flat angles C4'-P-C4' energy: -31.904
flat angles P-C4'-P energy: -20.068
tors. eta vs tors. theta energy: -50.785
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: 1
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -553.414106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.414106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.585141 (E_RNA)
where:
Base-Base interactions energy: -401.617
where: short stacking energy: -157.521
Base-Backbone interact. energy: -0.004
local terms energy: -151.963829
where:
bonds (distance) C4'-P energy: -28.785
bonds (distance) P-C4' energy: -29.812
flat angles C4'-P-C4' energy: -31.977
flat angles P-C4'-P energy: -16.703
tors. eta vs tors. theta energy: -44.687
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: 4, replica: 10
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -534.205534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.205534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.577748 (E_RNA)
where:
Base-Base interactions energy: -389.675
where: short stacking energy: -148.278
Base-Backbone interact. energy: -0.366
local terms energy: -145.150287
where:
bonds (distance) C4'-P energy: -27.563
bonds (distance) P-C4' energy: -23.216
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -20.606
tors. eta vs tors. theta energy: -41.633
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -517.259203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.259203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.589043 (E_RNA)
where:
Base-Base interactions energy: -371.049
where: short stacking energy: -147.761
Base-Backbone interact. energy: -0.010
local terms energy: -146.530296
where:
bonds (distance) C4'-P energy: -29.130
bonds (distance) P-C4' energy: -24.442
flat angles C4'-P-C4' energy: -31.995
flat angles P-C4'-P energy: -18.326
tors. eta vs tors. theta energy: -42.638
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: 5
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -497.929113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.929113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.148785 (E_RNA)
where:
Base-Base interactions energy: -361.111
where: short stacking energy: -140.516
Base-Backbone interact. energy: -0.245
local terms energy: -136.792925
where:
bonds (distance) C4'-P energy: -22.948
bonds (distance) P-C4' energy: -22.684
flat angles C4'-P-C4' energy: -30.627
flat angles P-C4'-P energy: -17.053
tors. eta vs tors. theta energy: -43.480
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: 6
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -453.783599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.783599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.130068 (E_RNA)
where:
Base-Base interactions energy: -335.092
where: short stacking energy: -130.285
Base-Backbone interact. energy: -0.147
local terms energy: -119.891196
where:
bonds (distance) C4'-P energy: -26.108
bonds (distance) P-C4' energy: -21.055
flat angles C4'-P-C4' energy: -25.223
flat angles P-C4'-P energy: -11.151
tors. eta vs tors. theta energy: -36.354
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -459.539782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.539782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.021782 (E_RNA)
where:
Base-Base interactions energy: -325.012
where: short stacking energy: -126.634
Base-Backbone interact. energy: 2.450
local terms energy: -139.460079
where:
bonds (distance) C4'-P energy: -22.061
bonds (distance) P-C4' energy: -31.260
flat angles C4'-P-C4' energy: -27.116
flat angles P-C4'-P energy: -21.290
tors. eta vs tors. theta energy: -37.733
Dist. restrs. and SS energy: 2.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -433.349405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.349405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.460812 (E_RNA)
where:
Base-Base interactions energy: -317.560
where: short stacking energy: -118.105
Base-Backbone interact. energy: 0.160
local terms energy: -119.060483
where:
bonds (distance) C4'-P energy: -17.903
bonds (distance) P-C4' energy: -22.445
flat angles C4'-P-C4' energy: -26.250
flat angles P-C4'-P energy: -17.780
tors. eta vs tors. theta energy: -34.682
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: 10, replica: 3
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -362.873455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.873455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.040391 (E_RNA)
where:
Base-Base interactions energy: -260.543
where: short stacking energy: -104.451
Base-Backbone interact. energy: 3.216
local terms energy: -110.713264
where:
bonds (distance) C4'-P energy: -22.365
bonds (distance) P-C4' energy: -23.209
flat angles C4'-P-C4' energy: -24.305
flat angles P-C4'-P energy: -15.815
tors. eta vs tors. theta energy: -25.019
Dist. restrs. and SS energy: 5.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -579.643257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.643257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.681219 (E_RNA)
where:
Base-Base interactions energy: -416.148
where: short stacking energy: -167.734
Base-Backbone interact. energy: -0.113
local terms energy: -163.420868
where:
bonds (distance) C4'-P energy: -24.631
bonds (distance) P-C4' energy: -32.045
flat angles C4'-P-C4' energy: -32.273
flat angles P-C4'-P energy: -25.929
tors. eta vs tors. theta energy: -48.544
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: 7
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -562.127523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.127523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.227785 (E_RNA)
where:
Base-Base interactions energy: -403.343
where: short stacking energy: -162.347
Base-Backbone interact. energy: -0.006
local terms energy: -158.879538
where:
bonds (distance) C4'-P energy: -30.978
bonds (distance) P-C4' energy: -22.473
flat angles C4'-P-C4' energy: -35.116
flat angles P-C4'-P energy: -22.720
tors. eta vs tors. theta energy: -47.592
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -559.493834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.493834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.664245 (E_RNA)
where:
Base-Base interactions energy: -398.097
where: short stacking energy: -153.442
Base-Backbone interact. energy: -0.003
local terms energy: -161.564424
where:
bonds (distance) C4'-P energy: -23.832
bonds (distance) P-C4' energy: -30.596
flat angles C4'-P-C4' energy: -31.852
flat angles P-C4'-P energy: -27.453
tors. eta vs tors. theta energy: -47.832
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -531.336777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.336777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.556073 (E_RNA)
where:
Base-Base interactions energy: -377.343
where: short stacking energy: -149.185
Base-Backbone interact. energy: 1.437
local terms energy: -155.649752
where:
bonds (distance) C4'-P energy: -30.086
bonds (distance) P-C4' energy: -26.557
flat angles C4'-P-C4' energy: -28.160
flat angles P-C4'-P energy: -24.767
tors. eta vs tors. theta energy: -46.080
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: 5, replica: 4
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -517.499593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.499593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.902362 (E_RNA)
where:
Base-Base interactions energy: -379.712
where: short stacking energy: -151.359
Base-Backbone interact. energy: -0.007
local terms energy: -139.829429
where:
bonds (distance) C4'-P energy: -26.405
bonds (distance) P-C4' energy: -26.131
flat angles C4'-P-C4' energy: -25.735
flat angles P-C4'-P energy: -19.337
tors. eta vs tors. theta energy: -42.222
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -506.694010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.694010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.115657 (E_RNA)
where:
Base-Base interactions energy: -367.906
where: short stacking energy: -139.098
Base-Backbone interact. energy: -0.194
local terms energy: -139.016415
where:
bonds (distance) C4'-P energy: -19.872
bonds (distance) P-C4' energy: -25.687
flat angles C4'-P-C4' energy: -28.508
flat angles P-C4'-P energy: -22.809
tors. eta vs tors. theta energy: -42.141
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -453.176790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.176790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.253132 (E_RNA)
where:
Base-Base interactions energy: -325.488
where: short stacking energy: -120.439
Base-Backbone interact. energy: 1.344
local terms energy: -132.131871
where:
bonds (distance) C4'-P energy: -26.305
bonds (distance) P-C4' energy: -22.175
flat angles C4'-P-C4' energy: -25.706
flat angles P-C4'-P energy: -21.601
tors. eta vs tors. theta energy: -36.346
Dist. restrs. and SS energy: 3.076 (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: 9
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -441.166462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.166462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.629977 (E_RNA)
where:
Base-Base interactions energy: -320.820
where: short stacking energy: -123.239
Base-Backbone interact. energy: 1.812
local terms energy: -128.622060
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -30.277
flat angles C4'-P-C4' energy: -30.832
flat angles P-C4'-P energy: -13.260
tors. eta vs tors. theta energy: -31.033
Dist. restrs. and SS energy: 6.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -447.594852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.594852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.702417 (E_RNA)
where:
Base-Base interactions energy: -318.941
where: short stacking energy: -113.623
Base-Backbone interact. energy: 0.559
local terms energy: -130.320539
where:
bonds (distance) C4'-P energy: -23.908
bonds (distance) P-C4' energy: -27.547
flat angles C4'-P-C4' energy: -30.392
flat angles P-C4'-P energy: -15.534
tors. eta vs tors. theta energy: -32.939
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: 3
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -371.756098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.756098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.288384 (E_RNA)
where:
Base-Base interactions energy: -257.079
where: short stacking energy: -94.968
Base-Backbone interact. energy: 0.379
local terms energy: -122.589027
where:
bonds (distance) C4'-P energy: -28.958
bonds (distance) P-C4' energy: -28.616
flat angles C4'-P-C4' energy: -17.350
flat angles P-C4'-P energy: -19.458
tors. eta vs tors. theta energy: -28.207
Dist. restrs. and SS energy: 7.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -586.163765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.163765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.424534 (E_RNA)
where:
Base-Base interactions energy: -413.425
where: short stacking energy: -167.034
Base-Backbone interact. energy: -0.282
local terms energy: -172.717537
where:
bonds (distance) C4'-P energy: -28.392
bonds (distance) P-C4' energy: -33.513
flat angles C4'-P-C4' energy: -34.263
flat angles P-C4'-P energy: -24.384
tors. eta vs tors. theta energy: -52.164
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: 2
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -570.811371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.811371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.848338 (E_RNA)
where:
Base-Base interactions energy: -415.607
where: short stacking energy: -170.450
Base-Backbone interact. energy: -0.248
local terms energy: -154.993935
where:
bonds (distance) C4'-P energy: -25.100
bonds (distance) P-C4' energy: -27.430
flat angles C4'-P-C4' energy: -32.631
flat angles P-C4'-P energy: -19.076
tors. eta vs tors. theta energy: -50.757
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: 3, replica: 10
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -535.394505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.394505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.659033 (E_RNA)
where:
Base-Base interactions energy: -384.623
where: short stacking energy: -147.939
Base-Backbone interact. energy: -0.403
local terms energy: -150.669321
where:
bonds (distance) C4'-P energy: -27.124
bonds (distance) P-C4' energy: -30.410
flat angles C4'-P-C4' energy: -30.357
flat angles P-C4'-P energy: -17.395
tors. eta vs tors. theta energy: -45.383
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -547.043873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.043873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.163329 (E_RNA)
where:
Base-Base interactions energy: -399.063
where: short stacking energy: -157.312
Base-Backbone interact. energy: -0.216
local terms energy: -147.883762
where:
bonds (distance) C4'-P energy: -27.782
bonds (distance) P-C4' energy: -25.835
flat angles C4'-P-C4' energy: -30.724
flat angles P-C4'-P energy: -14.738
tors. eta vs tors. theta energy: -48.804
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: 5, replica: 5
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -528.290531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.290531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.543575 (E_RNA)
where:
Base-Base interactions energy: -381.771
where: short stacking energy: -146.407
Base-Backbone interact. energy: -0.005
local terms energy: -146.767893
where:
bonds (distance) C4'-P energy: -22.126
bonds (distance) P-C4' energy: -29.071
flat angles C4'-P-C4' energy: -31.451
flat angles P-C4'-P energy: -16.203
tors. eta vs tors. theta energy: -47.917
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: 6, replica: 4
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -537.641568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.641568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.140778 (E_RNA)
where:
Base-Base interactions energy: -384.983
where: short stacking energy: -156.006
Base-Backbone interact. energy: -0.002
local terms energy: -153.156304
where:
bonds (distance) C4'-P energy: -21.974
bonds (distance) P-C4' energy: -31.052
flat angles C4'-P-C4' energy: -28.636
flat angles P-C4'-P energy: -25.539
tors. eta vs tors. theta energy: -45.956
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -452.353525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.353525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.351901 (E_RNA)
where:
Base-Base interactions energy: -334.614
where: short stacking energy: -127.118
Base-Backbone interact. energy: 0.612
local terms energy: -124.349431
where:
bonds (distance) C4'-P energy: -24.487
bonds (distance) P-C4' energy: -27.138
flat angles C4'-P-C4' energy: -22.399
flat angles P-C4'-P energy: -17.179
tors. eta vs tors. theta energy: -33.146
Dist. restrs. and SS energy: 5.998 (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: 6
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -441.356030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.356030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.071047 (E_RNA)
where:
Base-Base interactions energy: -323.002
where: short stacking energy: -122.644
Base-Backbone interact. energy: -0.049
local terms energy: -122.020108
where:
bonds (distance) C4'-P energy: -24.204
bonds (distance) P-C4' energy: -21.888
flat angles C4'-P-C4' energy: -22.301
flat angles P-C4'-P energy: -20.961
tors. eta vs tors. theta energy: -32.666
Dist. restrs. and SS energy: 3.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -439.589046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.589046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.750292 (E_RNA)
where:
Base-Base interactions energy: -317.681
where: short stacking energy: -111.275
Base-Backbone interact. energy: -0.498
local terms energy: -122.571334
where:
bonds (distance) C4'-P energy: -30.019
bonds (distance) P-C4' energy: -25.077
flat angles C4'-P-C4' energy: -22.844
flat angles P-C4'-P energy: -14.882
tors. eta vs tors. theta energy: -29.750
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -374.603013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.603013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.740568 (E_RNA)
where:
Base-Base interactions energy: -280.108
where: short stacking energy: -105.740
Base-Backbone interact. energy: 1.454
local terms energy: -101.086476
where:
bonds (distance) C4'-P energy: -24.079
bonds (distance) P-C4' energy: -22.845
flat angles C4'-P-C4' energy: -17.703
flat angles P-C4'-P energy: -9.873
tors. eta vs tors. theta energy: -26.587
Dist. restrs. and SS energy: 5.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -573.011650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.011650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.104004 (E_RNA)
where:
Base-Base interactions energy: -410.094
where: short stacking energy: -155.064
Base-Backbone interact. energy: -0.009
local terms energy: -163.000375
where:
bonds (distance) C4'-P energy: -29.102
bonds (distance) P-C4' energy: -30.240
flat angles C4'-P-C4' energy: -28.613
flat angles P-C4'-P energy: -25.162
tors. eta vs tors. theta energy: -49.884
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -538.736495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.736495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.922544 (E_RNA)
where:
Base-Base interactions energy: -396.037
where: short stacking energy: -154.790
Base-Backbone interact. energy: -0.241
local terms energy: -144.735828
where:
bonds (distance) C4'-P energy: -27.914
bonds (distance) P-C4' energy: -22.229
flat angles C4'-P-C4' energy: -29.365
flat angles P-C4'-P energy: -22.811
tors. eta vs tors. theta energy: -42.416
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.092 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -555.357362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.357362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.620554 (E_RNA)
where:
Base-Base interactions energy: -402.690
where: short stacking energy: -161.744
Base-Backbone interact. energy: -0.123
local terms energy: -152.807228
where:
bonds (distance) C4'-P energy: -25.274
bonds (distance) P-C4' energy: -26.116
flat angles C4'-P-C4' energy: -35.082
flat angles P-C4'-P energy: -17.272
tors. eta vs tors. theta energy: -49.062
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: 1
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -545.361956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.361956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.639301 (E_RNA)
where:
Base-Base interactions energy: -393.618
where: short stacking energy: -154.196
Base-Backbone interact. energy: -0.034
local terms energy: -151.987213
where:
bonds (distance) C4'-P energy: -30.911
bonds (distance) P-C4' energy: -26.134
flat angles C4'-P-C4' energy: -26.199
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -46.645
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -533.653690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.653690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.893896 (E_RNA)
where:
Base-Base interactions energy: -391.666
where: short stacking energy: -152.525
Base-Backbone interact. energy: -0.089
local terms energy: -143.701696
where:
bonds (distance) C4'-P energy: -26.453
bonds (distance) P-C4' energy: -23.931
flat angles C4'-P-C4' energy: -27.409
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -46.576
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -537.280411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.280411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.403589 (E_RNA)
where:
Base-Base interactions energy: -390.660
where: short stacking energy: -156.616
Base-Backbone interact. energy: -0.157
local terms energy: -147.326850
where:
bonds (distance) C4'-P energy: -25.590
bonds (distance) P-C4' energy: -20.138
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -23.477
tors. eta vs tors. theta energy: -48.737
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -449.455382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.455382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.858000 (E_RNA)
where:
Base-Base interactions energy: -328.816
where: short stacking energy: -124.722
Base-Backbone interact. energy: -0.027
local terms energy: -129.014651
where:
bonds (distance) C4'-P energy: -20.454
bonds (distance) P-C4' energy: -28.810
flat angles C4'-P-C4' energy: -29.461
flat angles P-C4'-P energy: -19.827
tors. eta vs tors. theta energy: -30.463
Dist. restrs. and SS energy: 8.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -441.766184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.766184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.034907 (E_RNA)
where:
Base-Base interactions energy: -316.831
where: short stacking energy: -127.046
Base-Backbone interact. energy: 4.226
local terms energy: -132.429044
where:
bonds (distance) C4'-P energy: -26.462
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -24.992
flat angles P-C4'-P energy: -19.927
tors. eta vs tors. theta energy: -33.608
Dist. restrs. and SS energy: 3.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -448.824381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.824381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.301003 (E_RNA)
where:
Base-Base interactions energy: -338.341
where: short stacking energy: -121.074
Base-Backbone interact. energy: 2.345
local terms energy: -114.305399
where:
bonds (distance) C4'-P energy: -24.701
bonds (distance) P-C4' energy: -21.595
flat angles C4'-P-C4' energy: -23.161
flat angles P-C4'-P energy: -14.065
tors. eta vs tors. theta energy: -30.783
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -354.451027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.451027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.242223 (E_RNA)
where:
Base-Base interactions energy: -258.091
where: short stacking energy: -96.264
Base-Backbone interact. energy: 1.177
local terms energy: -103.328414
where:
bonds (distance) C4'-P energy: -16.486
bonds (distance) P-C4' energy: -24.723
flat angles C4'-P-C4' energy: -24.395
flat angles P-C4'-P energy: -15.405
tors. eta vs tors. theta energy: -22.319
Dist. restrs. and SS energy: 5.791 (S_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: 44
Temperature: 0.900000
Total energy: -559.329205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.329205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.436216 (E_RNA)
where:
Base-Base interactions energy: -407.199
where: short stacking energy: -160.263
Base-Backbone interact. energy: -0.310
local terms energy: -152.560991
where:
bonds (distance) C4'-P energy: -19.588
bonds (distance) P-C4' energy: -29.289
flat angles C4'-P-C4' energy: -33.530
flat angles P-C4'-P energy: -23.751
tors. eta vs tors. theta energy: -46.404
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -563.149093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.149093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.274052 (E_RNA)
where:
Base-Base interactions energy: -408.297
where: short stacking energy: -161.279
Base-Backbone interact. energy: -0.001
local terms energy: -154.976008
where:
bonds (distance) C4'-P energy: -23.235
bonds (distance) P-C4' energy: -25.348
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -27.101
tors. eta vs tors. theta energy: -48.643
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: 1
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -554.775196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.775196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.013386 (E_RNA)
where:
Base-Base interactions energy: -401.578
where: short stacking energy: -155.717
Base-Backbone interact. energy: -0.152
local terms energy: -153.283412
where:
bonds (distance) C4'-P energy: -24.033
bonds (distance) P-C4' energy: -27.765
flat angles C4'-P-C4' energy: -28.845
flat angles P-C4'-P energy: -22.626
tors. eta vs tors. theta energy: -50.014
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -556.236715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.236715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.471003 (E_RNA)
where:
Base-Base interactions energy: -398.413
where: short stacking energy: -156.562
Base-Backbone interact. energy: -0.003
local terms energy: -158.054179
where:
bonds (distance) C4'-P energy: -26.802
bonds (distance) P-C4' energy: -27.960
flat angles C4'-P-C4' energy: -32.428
flat angles P-C4'-P energy: -21.669
tors. eta vs tors. theta energy: -49.197
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: 4
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -550.599866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.599866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.920392 (E_RNA)
where:
Base-Base interactions energy: -404.062
where: short stacking energy: -163.299
Base-Backbone interact. energy: -0.006
local terms energy: -146.852613
where:
bonds (distance) C4'-P energy: -13.293
bonds (distance) P-C4' energy: -29.578
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -20.569
tors. eta vs tors. theta energy: -50.570
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: 5
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -538.965660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.965660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.682557 (E_RNA)
where:
Base-Base interactions energy: -391.216
where: short stacking energy: -150.693
Base-Backbone interact. energy: -0.053
local terms energy: -148.413700
where:
bonds (distance) C4'-P energy: -18.805
bonds (distance) P-C4' energy: -30.096
flat angles C4'-P-C4' energy: -28.604
flat angles P-C4'-P energy: -25.021
tors. eta vs tors. theta energy: -45.886
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: 9
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -467.914420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.914420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.257893 (E_RNA)
where:
Base-Base interactions energy: -340.708
where: short stacking energy: -127.632
Base-Backbone interact. energy: 1.729
local terms energy: -129.278801
where:
bonds (distance) C4'-P energy: -25.848
bonds (distance) P-C4' energy: -28.904
flat angles C4'-P-C4' energy: -26.034
flat angles P-C4'-P energy: -14.100
tors. eta vs tors. theta energy: -34.392
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: 8
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -444.841211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.841211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.371855 (E_RNA)
where:
Base-Base interactions energy: -317.962
where: short stacking energy: -121.848
Base-Backbone interact. energy: 2.543
local terms energy: -131.953183
where:
bonds (distance) C4'-P energy: -22.493
bonds (distance) P-C4' energy: -27.032
flat angles C4'-P-C4' energy: -26.293
flat angles P-C4'-P energy: -18.542
tors. eta vs tors. theta energy: -37.592
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: 9, replica: 6
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -424.472911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.472911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.047889 (E_RNA)
where:
Base-Base interactions energy: -306.948
where: short stacking energy: -112.307
Base-Backbone interact. energy: -1.351
local terms energy: -119.749143
where:
bonds (distance) C4'-P energy: -16.955
bonds (distance) P-C4' energy: -25.769
flat angles C4'-P-C4' energy: -29.008
flat angles P-C4'-P energy: -15.721
tors. eta vs tors. theta energy: -32.297
Dist. restrs. and SS energy: 3.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -350.959874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.959874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.236080 (E_RNA)
where:
Base-Base interactions energy: -260.049
where: short stacking energy: -89.138
Base-Backbone interact. energy: -1.857
local terms energy: -98.330077
where:
bonds (distance) C4'-P energy: -20.164
bonds (distance) P-C4' energy: -18.955
flat angles C4'-P-C4' energy: -20.698
flat angles P-C4'-P energy: -13.515
tors. eta vs tors. theta energy: -24.997
Dist. restrs. and SS energy: 9.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -561.741696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.741696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.984405 (E_RNA)
where:
Base-Base interactions energy: -402.271
where: short stacking energy: -159.544
Base-Backbone interact. energy: -0.438
local terms energy: -159.275743
where:
bonds (distance) C4'-P energy: -22.974
bonds (distance) P-C4' energy: -29.912
flat angles C4'-P-C4' energy: -34.432
flat angles P-C4'-P energy: -25.730
tors. eta vs tors. theta energy: -46.228
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: 7
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -568.013751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.013751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.132057 (E_RNA)
where:
Base-Base interactions energy: -402.572
where: short stacking energy: -161.847
Base-Backbone interact. energy: -0.020
local terms energy: -165.540003
where:
bonds (distance) C4'-P energy: -29.084
bonds (distance) P-C4' energy: -31.838
flat angles C4'-P-C4' energy: -29.283
flat angles P-C4'-P energy: -25.922
tors. eta vs tors. theta energy: -49.413
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: 3, replica: 1
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -551.786799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.786799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.249323 (E_RNA)
where:
Base-Base interactions energy: -399.023
where: short stacking energy: -156.632
Base-Backbone interact. energy: 0.006
local terms energy: -153.622151
where:
bonds (distance) C4'-P energy: -31.264
bonds (distance) P-C4' energy: -26.424
flat angles C4'-P-C4' energy: -27.785
flat angles P-C4'-P energy: -20.830
tors. eta vs tors. theta energy: -47.318
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -565.490058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.490058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.750170 (E_RNA)
where:
Base-Base interactions energy: -405.976
where: short stacking energy: -162.586
Base-Backbone interact. energy: -0.000
local terms energy: -159.773412
where:
bonds (distance) C4'-P energy: -28.826
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -30.981
flat angles P-C4'-P energy: -24.804
tors. eta vs tors. theta energy: -49.316
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: 2
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -557.123519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.123519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.667691 (E_RNA)
where:
Base-Base interactions energy: -398.094
where: short stacking energy: -161.229
Base-Backbone interact. energy: -0.015
local terms energy: -159.559039
where:
bonds (distance) C4'-P energy: -22.275
bonds (distance) P-C4' energy: -28.950
flat angles C4'-P-C4' energy: -32.060
flat angles P-C4'-P energy: -25.872
tors. eta vs tors. theta energy: -50.401
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -531.546492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.546492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.636896 (E_RNA)
where:
Base-Base interactions energy: -385.650
where: short stacking energy: -151.048
Base-Backbone interact. energy: -0.061
local terms energy: -145.926294
where:
bonds (distance) C4'-P energy: -23.782
bonds (distance) P-C4' energy: -22.158
flat angles C4'-P-C4' energy: -33.591
flat angles P-C4'-P energy: -20.040
tors. eta vs tors. theta energy: -46.355
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: 7, replica: 9
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -463.160366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.160366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.836203 (E_RNA)
where:
Base-Base interactions energy: -334.367
where: short stacking energy: -124.221
Base-Backbone interact. energy: -0.719
local terms energy: -133.750408
where:
bonds (distance) C4'-P energy: -24.916
bonds (distance) P-C4' energy: -27.267
flat angles C4'-P-C4' energy: -29.152
flat angles P-C4'-P energy: -20.044
tors. eta vs tors. theta energy: -32.372
Dist. restrs. and SS energy: 5.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -461.233160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.233160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.108674 (E_RNA)
where:
Base-Base interactions energy: -336.004
where: short stacking energy: -131.158
Base-Backbone interact. energy: -0.243
local terms energy: -125.862130
where:
bonds (distance) C4'-P energy: -28.733
bonds (distance) P-C4' energy: -21.868
flat angles C4'-P-C4' energy: -22.128
flat angles P-C4'-P energy: -14.057
tors. eta vs tors. theta energy: -39.076
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: 9, replica: 6
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -421.945343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.945343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.453311 (E_RNA)
where:
Base-Base interactions energy: -309.427
where: short stacking energy: -115.796
Base-Backbone interact. energy: 0.672
local terms energy: -122.936817
where:
bonds (distance) C4'-P energy: -21.072
bonds (distance) P-C4' energy: -22.422
flat angles C4'-P-C4' energy: -29.819
flat angles P-C4'-P energy: -14.296
tors. eta vs tors. theta energy: -35.327
Dist. restrs. and SS energy: 9.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -370.599162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.599162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.484256 (E_RNA)
where:
Base-Base interactions energy: -279.166
where: short stacking energy: -110.518
Base-Backbone interact. energy: 0.799
local terms energy: -96.117627
where:
bonds (distance) C4'-P energy: -19.573
bonds (distance) P-C4' energy: -21.277
flat angles C4'-P-C4' energy: -20.136
flat angles P-C4'-P energy: -9.905
tors. eta vs tors. theta energy: -25.226
Dist. restrs. and SS energy: 3.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -558.014401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.014401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.163048 (E_RNA)
where:
Base-Base interactions energy: -405.846
where: short stacking energy: -163.526
Base-Backbone interact. energy: -0.110
local terms energy: -152.269941
where:
bonds (distance) C4'-P energy: -29.559
bonds (distance) P-C4' energy: -28.149
flat angles C4'-P-C4' energy: -28.672
flat angles P-C4'-P energy: -20.235
tors. eta vs tors. theta energy: -45.654
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -559.783047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.783047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.982205 (E_RNA)
where:
Base-Base interactions energy: -402.429
where: short stacking energy: -156.977
Base-Backbone interact. energy: -0.008
local terms energy: -157.545769
where:
bonds (distance) C4'-P energy: -26.893
bonds (distance) P-C4' energy: -27.124
flat angles C4'-P-C4' energy: -35.386
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -46.814
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -557.216918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.216918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.681520 (E_RNA)
where:
Base-Base interactions energy: -394.259
where: short stacking energy: -156.269
Base-Backbone interact. energy: -0.006
local terms energy: -163.415998
where:
bonds (distance) C4'-P energy: -28.946
bonds (distance) P-C4' energy: -26.506
flat angles C4'-P-C4' energy: -33.000
flat angles P-C4'-P energy: -24.020
tors. eta vs tors. theta energy: -50.944
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: 4, replica: 1
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -538.302031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.302031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.027331 (E_RNA)
where:
Base-Base interactions energy: -384.629
where: short stacking energy: -154.674
Base-Backbone interact. energy: -0.091
local terms energy: -154.307630
where:
bonds (distance) C4'-P energy: -27.587
bonds (distance) P-C4' energy: -26.725
flat angles C4'-P-C4' energy: -29.283
flat angles P-C4'-P energy: -23.836
tors. eta vs tors. theta energy: -46.878
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -559.600762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.600762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.399970 (E_RNA)
where:
Base-Base interactions energy: -405.271
where: short stacking energy: -158.893
Base-Backbone interact. energy: -0.001
local terms energy: -155.128151
where:
bonds (distance) C4'-P energy: -24.982
bonds (distance) P-C4' energy: -22.567
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -26.006
tors. eta vs tors. theta energy: -48.694
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -545.438951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.438951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.654311 (E_RNA)
where:
Base-Base interactions energy: -387.151
where: short stacking energy: -153.145
Base-Backbone interact. energy: -0.087
local terms energy: -158.417069
where:
bonds (distance) C4'-P energy: -29.554
bonds (distance) P-C4' energy: -26.347
flat angles C4'-P-C4' energy: -29.211
flat angles P-C4'-P energy: -26.092
tors. eta vs tors. theta energy: -47.213
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: 7, replica: 9
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -476.299948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.299948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.375618 (E_RNA)
where:
Base-Base interactions energy: -336.313
where: short stacking energy: -125.849
Base-Backbone interact. energy: -0.177
local terms energy: -145.884872
where:
bonds (distance) C4'-P energy: -24.690
bonds (distance) P-C4' energy: -33.854
flat angles C4'-P-C4' energy: -32.160
flat angles P-C4'-P energy: -22.487
tors. eta vs tors. theta energy: -32.694
Dist. restrs. and SS energy: 6.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -440.658676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.658676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.318084 (E_RNA)
where:
Base-Base interactions energy: -319.478
where: short stacking energy: -114.932
Base-Backbone interact. energy: -0.875
local terms energy: -122.965159
where:
bonds (distance) C4'-P energy: -22.837
bonds (distance) P-C4' energy: -23.665
flat angles C4'-P-C4' energy: -27.018
flat angles P-C4'-P energy: -18.698
tors. eta vs tors. theta energy: -30.748
Dist. restrs. and SS energy: 2.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -420.259507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.259507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.188624 (E_RNA)
where:
Base-Base interactions energy: -314.685
where: short stacking energy: -125.463
Base-Backbone interact. energy: -0.145
local terms energy: -118.050797
where:
bonds (distance) C4'-P energy: -18.693
bonds (distance) P-C4' energy: -22.477
flat angles C4'-P-C4' energy: -27.426
flat angles P-C4'-P energy: -15.203
tors. eta vs tors. theta energy: -34.252
Dist. restrs. and SS energy: 11.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -364.674404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.674404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.597404 (E_RNA)
where:
Base-Base interactions energy: -265.186
where: short stacking energy: -100.988
Base-Backbone interact. energy: 2.031
local terms energy: -107.442463
where:
bonds (distance) C4'-P energy: -15.534
bonds (distance) P-C4' energy: -27.007
flat angles C4'-P-C4' energy: -25.031
flat angles P-C4'-P energy: -13.064
tors. eta vs tors. theta energy: -26.807
Dist. restrs. and SS energy: 5.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -552.283474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.283474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.417606 (E_RNA)
where:
Base-Base interactions energy: -398.048
where: short stacking energy: -152.131
Base-Backbone interact. energy: -0.275
local terms energy: -154.094348
where:
bonds (distance) C4'-P energy: -29.202
bonds (distance) P-C4' energy: -28.070
flat angles C4'-P-C4' energy: -30.638
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -42.201
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -564.144060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.144060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.395799 (E_RNA)
where:
Base-Base interactions energy: -404.425
where: short stacking energy: -158.532
Base-Backbone interact. energy: -0.009
local terms energy: -159.961088
where:
bonds (distance) C4'-P energy: -28.148
bonds (distance) P-C4' energy: -30.962
flat angles C4'-P-C4' energy: -33.427
flat angles P-C4'-P energy: -19.345
tors. eta vs tors. theta energy: -48.078
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: 47
Temperature: 1.000000
Total energy: -566.578768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.578768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.753203 (E_RNA)
where:
Base-Base interactions energy: -396.382
where: short stacking energy: -156.594
Base-Backbone interact. energy: -0.002
local terms energy: -170.369255
where:
bonds (distance) C4'-P energy: -30.781
bonds (distance) P-C4' energy: -32.834
flat angles C4'-P-C4' energy: -33.771
flat angles P-C4'-P energy: -24.636
tors. eta vs tors. theta energy: -48.347
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: 4, replica: 2
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -553.968217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.968217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.495153 (E_RNA)
where:
Base-Base interactions energy: -407.603
where: short stacking energy: -158.300
Base-Backbone interact. energy: -0.000
local terms energy: -146.892227
where:
bonds (distance) C4'-P energy: -25.590
bonds (distance) P-C4' energy: -25.813
flat angles C4'-P-C4' energy: -26.031
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -45.169
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: 1
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -535.161393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.161393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.641428 (E_RNA)
where:
Base-Base interactions energy: -384.384
where: short stacking energy: -154.288
Base-Backbone interact. energy: -0.005
local terms energy: -151.252256
where:
bonds (distance) C4'-P energy: -23.859
bonds (distance) P-C4' energy: -27.410
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -46.378
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -532.630825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.630825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.064351 (E_RNA)
where:
Base-Base interactions energy: -380.005
where: short stacking energy: -155.373
Base-Backbone interact. energy: -0.156
local terms energy: -152.902772
where:
bonds (distance) C4'-P energy: -21.505
bonds (distance) P-C4' energy: -26.537
flat angles C4'-P-C4' energy: -31.005
flat angles P-C4'-P energy: -24.010
tors. eta vs tors. theta energy: -49.846
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: 9
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -466.889246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.889246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.452083 (E_RNA)
where:
Base-Base interactions energy: -341.274
where: short stacking energy: -129.996
Base-Backbone interact. energy: 2.263
local terms energy: -128.440602
where:
bonds (distance) C4'-P energy: -23.713
bonds (distance) P-C4' energy: -25.324
flat angles C4'-P-C4' energy: -25.869
flat angles P-C4'-P energy: -16.708
tors. eta vs tors. theta energy: -36.827
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -447.689044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.689044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.474265 (E_RNA)
where:
Base-Base interactions energy: -325.848
where: short stacking energy: -120.380
Base-Backbone interact. energy: -1.509
local terms energy: -121.117324
where:
bonds (distance) C4'-P energy: -25.999
bonds (distance) P-C4' energy: -20.608
flat angles C4'-P-C4' energy: -24.590
flat angles P-C4'-P energy: -18.330
tors. eta vs tors. theta energy: -31.590
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -438.460607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.460607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.384034 (E_RNA)
where:
Base-Base interactions energy: -309.924
where: short stacking energy: -119.009
Base-Backbone interact. energy: 0.309
local terms energy: -136.560469
where:
bonds (distance) C4'-P energy: -26.820
bonds (distance) P-C4' energy: -26.128
flat angles C4'-P-C4' energy: -26.050
flat angles P-C4'-P energy: -20.412
tors. eta vs tors. theta energy: -37.150
Dist. restrs. and SS energy: 5.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -372.752815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.752815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.980124 (E_RNA)
where:
Base-Base interactions energy: -269.607
where: short stacking energy: -93.783
Base-Backbone interact. energy: -0.770
local terms energy: -109.602696
where:
bonds (distance) C4'-P energy: -21.548
bonds (distance) P-C4' energy: -25.476
flat angles C4'-P-C4' energy: -23.254
flat angles P-C4'-P energy: -13.012
tors. eta vs tors. theta energy: -26.313
Dist. restrs. and SS energy: 7.227 (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: 4
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -567.020590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.020590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.426600 (E_RNA)
where:
Base-Base interactions energy: -402.878
where: short stacking energy: -157.986
Base-Backbone interact. energy: -0.048
local terms energy: -164.834587
where:
bonds (distance) C4'-P energy: -19.692
bonds (distance) P-C4' energy: -32.087
flat angles C4'-P-C4' energy: -35.500
flat angles P-C4'-P energy: -27.962
tors. eta vs tors. theta energy: -49.594
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -547.739990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.739990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.126281 (E_RNA)
where:
Base-Base interactions energy: -394.655
where: short stacking energy: -153.253
Base-Backbone interact. energy: -0.054
local terms energy: -153.589741
where:
bonds (distance) C4'-P energy: -21.976
bonds (distance) P-C4' energy: -34.219
flat angles C4'-P-C4' energy: -28.056
flat angles P-C4'-P energy: -24.796
tors. eta vs tors. theta energy: -44.544
Dist. restrs. and SS energy: 0.386 (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: 2
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -560.727035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.727035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.743972 (E_RNA)
where:
Base-Base interactions energy: -403.626
where: short stacking energy: -161.479
Base-Backbone interact. energy: -0.001
local terms energy: -157.117612
where:
bonds (distance) C4'-P energy: -22.629
bonds (distance) P-C4' energy: -31.708
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -22.459
tors. eta vs tors. theta energy: -48.531
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: 4, replica: 7
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -549.895574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.895574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.229648 (E_RNA)
where:
Base-Base interactions energy: -405.140
where: short stacking energy: -158.500
Base-Backbone interact. energy: -0.360
local terms energy: -144.730240
where:
bonds (distance) C4'-P energy: -26.069
bonds (distance) P-C4' energy: -24.235
flat angles C4'-P-C4' energy: -26.960
flat angles P-C4'-P energy: -20.868
tors. eta vs tors. theta energy: -46.598
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -537.752908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.752908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.943508 (E_RNA)
where:
Base-Base interactions energy: -389.547
where: short stacking energy: -155.114
Base-Backbone interact. energy: -0.052
local terms energy: -148.344953
where:
bonds (distance) C4'-P energy: -24.538
bonds (distance) P-C4' energy: -28.052
flat angles C4'-P-C4' energy: -26.073
flat angles P-C4'-P energy: -23.422
tors. eta vs tors. theta energy: -46.261
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: 6, replica: 1
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -546.449412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.449412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.784171 (E_RNA)
where:
Base-Base interactions energy: -400.218
where: short stacking energy: -164.663
Base-Backbone interact. energy: -0.010
local terms energy: -146.556716
where:
bonds (distance) C4'-P energy: -17.156
bonds (distance) P-C4' energy: -24.187
flat angles C4'-P-C4' energy: -30.740
flat angles P-C4'-P energy: -23.746
tors. eta vs tors. theta energy: -50.728
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -460.179483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.179483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.511616 (E_RNA)
where:
Base-Base interactions energy: -339.364
where: short stacking energy: -121.525
Base-Backbone interact. energy: 5.265
local terms energy: -126.412468
where:
bonds (distance) C4'-P energy: -24.415
bonds (distance) P-C4' energy: -23.350
flat angles C4'-P-C4' energy: -27.549
flat angles P-C4'-P energy: -19.294
tors. eta vs tors. theta energy: -31.804
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: 8, replica: 8
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -437.108277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.108277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.432280 (E_RNA)
where:
Base-Base interactions energy: -314.799
where: short stacking energy: -125.171
Base-Backbone interact. energy: -0.324
local terms energy: -126.309618
where:
bonds (distance) C4'-P energy: -19.611
bonds (distance) P-C4' energy: -23.318
flat angles C4'-P-C4' energy: -31.223
flat angles P-C4'-P energy: -18.950
tors. eta vs tors. theta energy: -33.209
Dist. restrs. and SS energy: 4.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -440.953324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.953324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.826764 (E_RNA)
where:
Base-Base interactions energy: -315.678
where: short stacking energy: -122.585
Base-Backbone interact. energy: -0.799
local terms energy: -131.350138
where:
bonds (distance) C4'-P energy: -32.142
bonds (distance) P-C4' energy: -17.870
flat angles C4'-P-C4' energy: -30.054
flat angles P-C4'-P energy: -15.144
tors. eta vs tors. theta energy: -36.141
Dist. restrs. and SS energy: 6.873 (S_DIST_RNA)
chem. 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: -333.030072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.030072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.113926 (E_RNA)
where:
Base-Base interactions energy: -241.410
where: short stacking energy: -88.216
Base-Backbone interact. energy: -0.391
local terms energy: -96.313235
where:
bonds (distance) C4'-P energy: -19.857
bonds (distance) P-C4' energy: -26.092
flat angles C4'-P-C4' energy: -25.031
flat angles P-C4'-P energy: -9.098
tors. eta vs tors. theta energy: -16.235
Dist. restrs. and SS energy: 5.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -571.763095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.763095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.996638 (E_RNA)
where:
Base-Base interactions energy: -412.864
where: short stacking energy: -160.041
Base-Backbone interact. energy: -0.002
local terms energy: -159.131092
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -27.543
flat angles C4'-P-C4' energy: -32.231
flat angles P-C4'-P energy: -23.992
tors. eta vs tors. theta energy: -49.870
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: 2, replica: 2
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -562.995525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.995525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.243082 (E_RNA)
where:
Base-Base interactions energy: -410.007
where: short stacking energy: -162.231
Base-Backbone interact. energy: -0.000
local terms energy: -153.236081
where:
bonds (distance) C4'-P energy: -23.412
bonds (distance) P-C4' energy: -24.784
flat angles C4'-P-C4' energy: -31.038
flat angles P-C4'-P energy: -22.937
tors. eta vs tors. theta energy: -51.064
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -541.072552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.072552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.346361 (E_RNA)
where:
Base-Base interactions energy: -385.056
where: short stacking energy: -144.936
Base-Backbone interact. energy: -0.267
local terms energy: -156.495235
where:
bonds (distance) C4'-P energy: -30.701
bonds (distance) P-C4' energy: -30.012
flat angles C4'-P-C4' energy: -29.496
flat angles P-C4'-P energy: -24.501
tors. eta vs tors. theta energy: -41.785
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -541.828143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.828143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.961767 (E_RNA)
where:
Base-Base interactions energy: -390.657
where: short stacking energy: -153.743
Base-Backbone interact. energy: -0.265
local terms energy: -151.039590
where:
bonds (distance) C4'-P energy: -29.796
bonds (distance) P-C4' energy: -23.353
flat angles C4'-P-C4' energy: -31.305
flat angles P-C4'-P energy: -20.738
tors. eta vs tors. theta energy: -45.848
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -548.643400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.643400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.795451 (E_RNA)
where:
Base-Base interactions energy: -401.474
where: short stacking energy: -157.189
Base-Backbone interact. energy: -0.013
local terms energy: -147.308813
where:
bonds (distance) C4'-P energy: -28.089
bonds (distance) P-C4' energy: -27.759
flat angles C4'-P-C4' energy: -27.447
flat angles P-C4'-P energy: -20.194
tors. eta vs tors. theta energy: -43.820
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: 6, replica: 1
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -526.877786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.877786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.385869 (E_RNA)
where:
Base-Base interactions energy: -382.922
where: short stacking energy: -147.530
Base-Backbone interact. energy: -0.256
local terms energy: -144.208449
where:
bonds (distance) C4'-P energy: -30.431
bonds (distance) P-C4' energy: -18.497
flat angles C4'-P-C4' energy: -27.710
flat angles P-C4'-P energy: -20.023
tors. eta vs tors. theta energy: -47.546
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: 9
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -472.968103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.968103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.100914 (E_RNA)
where:
Base-Base interactions energy: -337.879
where: short stacking energy: -130.982
Base-Backbone interact. energy: -0.002
local terms energy: -138.219954
where:
bonds (distance) C4'-P energy: -21.733
bonds (distance) P-C4' energy: -28.692
flat angles C4'-P-C4' energy: -26.964
flat angles P-C4'-P energy: -22.628
tors. eta vs tors. theta energy: -38.203
Dist. restrs. and SS energy: 3.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -440.729983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.729983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.310122 (E_RNA)
where:
Base-Base interactions energy: -324.683
where: short stacking energy: -126.535
Base-Backbone interact. energy: -0.456
local terms energy: -118.170371
where:
bonds (distance) C4'-P energy: -21.295
bonds (distance) P-C4' energy: -19.843
flat angles C4'-P-C4' energy: -26.990
flat angles P-C4'-P energy: -16.103
tors. eta vs tors. theta energy: -33.938
Dist. restrs. and SS energy: 2.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -431.124922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.124922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.177902 (E_RNA)
where:
Base-Base interactions energy: -314.393
where: short stacking energy: -112.336
Base-Backbone interact. energy: -0.013
local terms energy: -119.771827
where:
bonds (distance) C4'-P energy: -14.692
bonds (distance) P-C4' energy: -23.500
flat angles C4'-P-C4' energy: -25.503
flat angles P-C4'-P energy: -20.911
tors. eta vs tors. theta energy: -35.166
Dist. restrs. and SS energy: 3.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -292.928298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.928298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.119958 (E_RNA)
where:
Base-Base interactions energy: -203.553
where: short stacking energy: -73.987
Base-Backbone interact. energy: 3.081
local terms energy: -103.647747
where:
bonds (distance) C4'-P energy: -29.469
bonds (distance) P-C4' energy: -25.661
flat angles C4'-P-C4' energy: -23.905
flat angles P-C4'-P energy: -8.534
tors. eta vs tors. theta energy: -16.080
Dist. restrs. and SS energy: 11.192 (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: 50
Temperature: 0.900000
Total energy: -572.908696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.908696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.263510 (E_RNA)
where:
Base-Base interactions energy: -410.871
where: short stacking energy: -166.525
Base-Backbone interact. energy: -0.002
local terms energy: -162.391436
where:
bonds (distance) C4'-P energy: -25.848
bonds (distance) P-C4' energy: -32.707
flat angles C4'-P-C4' energy: -29.615
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -49.526
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: 2, replica: 4
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -568.352967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.352967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.401894 (E_RNA)
where:
Base-Base interactions energy: -402.177
where: short stacking energy: -160.962
Base-Backbone interact. energy: -0.010
local terms energy: -166.214567
where:
bonds (distance) C4'-P energy: -30.226
bonds (distance) P-C4' energy: -30.666
flat angles C4'-P-C4' energy: -34.475
flat angles P-C4'-P energy: -21.899
tors. eta vs tors. theta energy: -48.950
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: 3, replica: 10
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -527.755218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.755218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.969897 (E_RNA)
where:
Base-Base interactions energy: -374.463
where: short stacking energy: -135.989
Base-Backbone interact. energy: -0.419
local terms energy: -153.087813
where:
bonds (distance) C4'-P energy: -30.076
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -33.345
flat angles P-C4'-P energy: -25.173
tors. eta vs tors. theta energy: -36.194
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: 4, replica: 5
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -550.316040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.316040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.427870 (E_RNA)
where:
Base-Base interactions energy: -388.449
where: short stacking energy: -158.666
Base-Backbone interact. energy: 0.208
local terms energy: -162.186936
where:
bonds (distance) C4'-P energy: -28.346
bonds (distance) P-C4' energy: -30.181
flat angles C4'-P-C4' energy: -33.340
flat angles P-C4'-P energy: -23.850
tors. eta vs tors. theta energy: -46.470
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: 1
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -538.170261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.170261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.412658 (E_RNA)
where:
Base-Base interactions energy: -389.392
where: short stacking energy: -152.377
Base-Backbone interact. energy: -0.004
local terms energy: -149.017235
where:
bonds (distance) C4'-P energy: -26.003
bonds (distance) P-C4' energy: -25.889
flat angles C4'-P-C4' energy: -35.116
flat angles P-C4'-P energy: -19.245
tors. eta vs tors. theta energy: -42.764
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: 50
Temperature: 1.150000
Total energy: -532.120115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.120115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.858827 (E_RNA)
where:
Base-Base interactions energy: -387.962
where: short stacking energy: -156.963
Base-Backbone interact. energy: -0.201
local terms energy: -144.695931
where:
bonds (distance) C4'-P energy: -19.946
bonds (distance) P-C4' energy: -27.940
flat angles C4'-P-C4' energy: -30.793
flat angles P-C4'-P energy: -18.687
tors. eta vs tors. theta energy: -47.331
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: 7, replica: 8
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -433.967048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.967048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.598104 (E_RNA)
where:
Base-Base interactions energy: -326.368
where: short stacking energy: -128.850
Base-Backbone interact. energy: 1.948
local terms energy: -115.177996
where:
bonds (distance) C4'-P energy: -21.030
bonds (distance) P-C4' energy: -21.289
flat angles C4'-P-C4' energy: -27.549
flat angles P-C4'-P energy: -14.782
tors. eta vs tors. theta energy: -30.528
Dist. restrs. and SS energy: 5.631 (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: 9
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -462.875840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.875840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.332815 (E_RNA)
where:
Base-Base interactions energy: -332.796
where: short stacking energy: -129.752
Base-Backbone interact. energy: 0.961
local terms energy: -134.498169
where:
bonds (distance) C4'-P energy: -22.828
bonds (distance) P-C4' energy: -21.238
flat angles C4'-P-C4' energy: -31.005
flat angles P-C4'-P energy: -22.862
tors. eta vs tors. theta energy: -36.564
Dist. restrs. and SS energy: 3.457 (S_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: 50
Temperature: 1.300000
Total energy: -430.845158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.845158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.364556 (E_RNA)
where:
Base-Base interactions energy: -313.900
where: short stacking energy: -122.584
Base-Backbone interact. energy: 0.585
local terms energy: -121.237013
where:
bonds (distance) C4'-P energy: -25.052
bonds (distance) P-C4' energy: -24.832
flat angles C4'-P-C4' energy: -27.700
flat angles P-C4'-P energy: -10.675
tors. eta vs tors. theta energy: -32.978
Dist. restrs. and SS energy: 3.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -303.593103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.593103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.961742 (E_RNA)
where:
Base-Base interactions energy: -219.822
where: short stacking energy: -75.163
Base-Backbone interact. energy: 6.742
local terms energy: -103.880978
where:
bonds (distance) C4'-P energy: -26.002
bonds (distance) P-C4' energy: -25.680
flat angles C4'-P-C4' energy: -24.387
flat angles P-C4'-P energy: -13.417
tors. eta vs tors. theta energy: -14.395
Dist. restrs. and SS energy: 13.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -586.469670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.469670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.658466 (E_RNA)
where:
Base-Base interactions energy: -417.045
where: short stacking energy: -172.271
Base-Backbone interact. energy: -0.003
local terms energy: -169.611123
where:
bonds (distance) C4'-P energy: -30.224
bonds (distance) P-C4' energy: -28.960
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -27.399
tors. eta vs tors. theta energy: -51.874
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -565.282453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.282453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.459175 (E_RNA)
where:
Base-Base interactions energy: -406.666
where: short stacking energy: -161.296
Base-Backbone interact. energy: -0.001
local terms energy: -159.169260
where:
bonds (distance) C4'-P energy: -29.646
bonds (distance) P-C4' energy: -23.369
flat angles C4'-P-C4' energy: -32.224
flat angles P-C4'-P energy: -25.893
tors. eta vs tors. theta energy: -48.036
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -542.095726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.095726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.187365 (E_RNA)
where:
Base-Base interactions energy: -390.743
where: short stacking energy: -150.022
Base-Backbone interact. energy: -0.265
local terms energy: -151.179934
where:
bonds (distance) C4'-P energy: -29.307
bonds (distance) P-C4' energy: -27.451
flat angles C4'-P-C4' energy: -35.384
flat angles P-C4'-P energy: -18.584
tors. eta vs tors. theta energy: -40.454
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: 4, replica: 5
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -541.045446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.045446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.196598 (E_RNA)
where:
Base-Base interactions energy: -390.024
where: short stacking energy: -150.652
Base-Backbone interact. energy: -0.186
local terms energy: -150.985904
where:
bonds (distance) C4'-P energy: -27.265
bonds (distance) P-C4' energy: -24.493
flat angles C4'-P-C4' energy: -30.347
flat angles P-C4'-P energy: -20.890
tors. eta vs tors. theta energy: -47.991
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: 1
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -538.564748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.564748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.708903 (E_RNA)
where:
Base-Base interactions energy: -384.793
where: short stacking energy: -152.726
Base-Backbone interact. energy: -0.007
local terms energy: -153.908575
where:
bonds (distance) C4'-P energy: -29.092
bonds (distance) P-C4' energy: -24.869
flat angles C4'-P-C4' energy: -29.855
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -46.841
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: 7
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -534.485672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.485672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.133632 (E_RNA)
where:
Base-Base interactions energy: -393.967
where: short stacking energy: -153.458
Base-Backbone interact. energy: -0.004
local terms energy: -144.909756
where:
bonds (distance) C4'-P energy: -24.366
bonds (distance) P-C4' energy: -24.704
flat angles C4'-P-C4' energy: -28.555
flat angles P-C4'-P energy: -20.351
tors. eta vs tors. theta energy: -46.933
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.747 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -457.538790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.538790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.999710 (E_RNA)
where:
Base-Base interactions energy: -333.570
where: short stacking energy: -120.075
Base-Backbone interact. energy: 0.234
local terms energy: -125.663872
where:
bonds (distance) C4'-P energy: -26.462
bonds (distance) P-C4' energy: -18.215
flat angles C4'-P-C4' energy: -28.352
flat angles P-C4'-P energy: -23.794
tors. eta vs tors. theta energy: -28.840
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -450.580426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.580426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.573128 (E_RNA)
where:
Base-Base interactions energy: -330.611
where: short stacking energy: -123.178
Base-Backbone interact. energy: 0.090
local terms energy: -123.052613
where:
bonds (distance) C4'-P energy: -23.329
bonds (distance) P-C4' energy: -18.392
flat angles C4'-P-C4' energy: -27.232
flat angles P-C4'-P energy: -21.300
tors. eta vs tors. theta energy: -32.799
Dist. restrs. and SS energy: 2.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -422.279879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.279879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.472756 (E_RNA)
where:
Base-Base interactions energy: -308.132
where: short stacking energy: -117.272
Base-Backbone interact. energy: 1.254
local terms energy: -123.476119
where:
bonds (distance) C4'-P energy: -21.432
bonds (distance) P-C4' energy: -22.231
flat angles C4'-P-C4' energy: -26.616
flat angles P-C4'-P energy: -18.376
tors. eta vs tors. theta energy: -34.821
Dist. restrs. and SS energy: 6.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -358.199410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.199410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.360854 (E_RNA)
where:
Base-Base interactions energy: -256.584
where: short stacking energy: -91.915
Base-Backbone interact. energy: -0.383
local terms energy: -108.393917
where:
bonds (distance) C4'-P energy: -18.208
bonds (distance) P-C4' energy: -29.301
flat angles C4'-P-C4' energy: -26.063
flat angles P-C4'-P energy: -12.873
tors. eta vs tors. theta energy: -21.949
Dist. restrs. and SS energy: 7.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -572.125963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.125963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.217064 (E_RNA)
where:
Base-Base interactions energy: -412.447
where: short stacking energy: -165.644
Base-Backbone interact. energy: -0.002
local terms energy: -159.767883
where:
bonds (distance) C4'-P energy: -26.748
bonds (distance) P-C4' energy: -25.926
flat angles C4'-P-C4' energy: -31.536
flat angles P-C4'-P energy: -25.624
tors. eta vs tors. theta energy: -49.934
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -560.861062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.861062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.884104 (E_RNA)
where:
Base-Base interactions energy: -408.211
where: short stacking energy: -160.981
Base-Backbone interact. energy: -0.124
local terms energy: -152.549544
where:
bonds (distance) C4'-P energy: -26.581
bonds (distance) P-C4' energy: -25.502
flat angles C4'-P-C4' energy: -30.238
flat angles P-C4'-P energy: -23.547
tors. eta vs tors. theta energy: -46.682
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: 3, replica: 5
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -551.743034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.743034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.394938 (E_RNA)
where:
Base-Base interactions energy: -392.148
where: short stacking energy: -158.585
Base-Backbone interact. energy: -0.000
local terms energy: -160.246179
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -26.127
flat angles C4'-P-C4' energy: -35.085
flat angles P-C4'-P energy: -26.650
tors. eta vs tors. theta energy: -47.503
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -535.834718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.834718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.854172 (E_RNA)
where:
Base-Base interactions energy: -396.225
where: short stacking energy: -154.736
Base-Backbone interact. energy: -0.098
local terms energy: -140.152103
where:
bonds (distance) C4'-P energy: -21.055
bonds (distance) P-C4' energy: -25.437
flat angles C4'-P-C4' energy: -27.310
flat angles P-C4'-P energy: -21.419
tors. eta vs tors. theta energy: -44.931
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -533.347121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.347121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.631941 (E_RNA)
where:
Base-Base interactions energy: -388.989
where: short stacking energy: -152.325
Base-Backbone interact. energy: -0.394
local terms energy: -144.248643
where:
bonds (distance) C4'-P energy: -25.173
bonds (distance) P-C4' energy: -25.738
flat angles C4'-P-C4' energy: -29.523
flat angles P-C4'-P energy: -17.780
tors. eta vs tors. theta energy: -46.034
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: 1
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -525.473179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.473179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.002424 (E_RNA)
where:
Base-Base interactions energy: -378.161
where: short stacking energy: -147.320
Base-Backbone interact. energy: -0.859
local terms energy: -147.354196
where:
bonds (distance) C4'-P energy: -25.407
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -31.015
flat angles P-C4'-P energy: -19.915
tors. eta vs tors. theta energy: -44.369
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -462.653692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.653692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.602301 (E_RNA)
where:
Base-Base interactions energy: -340.996
where: short stacking energy: -131.808
Base-Backbone interact. energy: -0.992
local terms energy: -125.614601
where:
bonds (distance) C4'-P energy: -18.743
bonds (distance) P-C4' energy: -24.537
flat angles C4'-P-C4' energy: -24.357
flat angles P-C4'-P energy: -24.757
tors. eta vs tors. theta energy: -33.221
Dist. restrs. and SS energy: 4.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -454.419707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.419707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.191902 (E_RNA)
where:
Base-Base interactions energy: -339.843
where: short stacking energy: -123.205
Base-Backbone interact. energy: -0.220
local terms energy: -117.128674
where:
bonds (distance) C4'-P energy: -28.014
bonds (distance) P-C4' energy: -16.110
flat angles C4'-P-C4' energy: -22.907
flat angles P-C4'-P energy: -18.774
tors. eta vs tors. theta energy: -31.323
Dist. restrs. and SS energy: 2.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -431.383154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.383154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.192091 (E_RNA)
where:
Base-Base interactions energy: -312.622
where: short stacking energy: -122.075
Base-Backbone interact. energy: -0.309
local terms energy: -123.860244
where:
bonds (distance) C4'-P energy: -21.771
bonds (distance) P-C4' energy: -28.567
flat angles C4'-P-C4' energy: -25.376
flat angles P-C4'-P energy: -9.659
tors. eta vs tors. theta energy: -38.487
Dist. restrs. and SS energy: 4.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -359.645892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.645892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.014839 (E_RNA)
where:
Base-Base interactions energy: -260.512
where: short stacking energy: -96.314
Base-Backbone interact. energy: 3.830
local terms energy: -112.332900
where:
bonds (distance) C4'-P energy: -22.391
bonds (distance) P-C4' energy: -29.194
flat angles C4'-P-C4' energy: -23.721
flat angles P-C4'-P energy: -9.517
tors. eta vs tors. theta energy: -27.509
Dist. restrs. and SS energy: 9.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -571.569649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.569649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.730853 (E_RNA)
where:
Base-Base interactions energy: -410.041
where: short stacking energy: -164.041
Base-Backbone interact. energy: -0.000
local terms energy: -161.689343
where:
bonds (distance) C4'-P energy: -26.496
bonds (distance) P-C4' energy: -31.014
flat angles C4'-P-C4' energy: -29.764
flat angles P-C4'-P energy: -23.356
tors. eta vs tors. theta energy: -51.060
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: 2
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -557.655561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.655561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.816518 (E_RNA)
where:
Base-Base interactions energy: -401.066
where: short stacking energy: -156.308
Base-Backbone interact. energy: -0.001
local terms energy: -156.750111
where:
bonds (distance) C4'-P energy: -22.522
bonds (distance) P-C4' energy: -30.604
flat angles C4'-P-C4' energy: -33.476
flat angles P-C4'-P energy: -23.408
tors. eta vs tors. theta energy: -46.740
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: 5
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -554.331966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.331966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.595240 (E_RNA)
where:
Base-Base interactions energy: -403.399
where: short stacking energy: -162.011
Base-Backbone interact. energy: -0.085
local terms energy: -151.110841
where:
bonds (distance) C4'-P energy: -23.060
bonds (distance) P-C4' energy: -27.446
flat angles C4'-P-C4' energy: -29.342
flat angles P-C4'-P energy: -21.863
tors. eta vs tors. theta energy: -49.400
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: 53
Temperature: 1.050000
Total energy: -548.550767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.550767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.909884 (E_RNA)
where:
Base-Base interactions energy: -395.167
where: short stacking energy: -157.965
Base-Backbone interact. energy: -0.185
local terms energy: -153.557772
where:
bonds (distance) C4'-P energy: -27.206
bonds (distance) P-C4' energy: -30.014
flat angles C4'-P-C4' energy: -29.235
flat angles P-C4'-P energy: -15.965
tors. eta vs tors. theta energy: -51.137
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -529.490156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.490156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.610422 (E_RNA)
where:
Base-Base interactions energy: -380.335
where: short stacking energy: -140.664
Base-Backbone interact. energy: -0.018
local terms energy: -149.305336
where:
bonds (distance) C4'-P energy: -28.122
bonds (distance) P-C4' energy: -27.994
flat angles C4'-P-C4' energy: -28.580
flat angles P-C4'-P energy: -17.754
tors. eta vs tors. theta energy: -46.856
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -533.221552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.221552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.477780 (E_RNA)
where:
Base-Base interactions energy: -390.519
where: short stacking energy: -152.830
Base-Backbone interact. energy: -0.009
local terms energy: -143.488900
where:
bonds (distance) C4'-P energy: -18.990
bonds (distance) P-C4' energy: -23.911
flat angles C4'-P-C4' energy: -30.941
flat angles P-C4'-P energy: -20.607
tors. eta vs tors. theta energy: -49.041
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -451.207265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.207265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.706086 (E_RNA)
where:
Base-Base interactions energy: -327.726
where: short stacking energy: -118.181
Base-Backbone interact. energy: 0.711
local terms energy: -126.691603
where:
bonds (distance) C4'-P energy: -23.383
bonds (distance) P-C4' energy: -22.505
flat angles C4'-P-C4' energy: -29.203
flat angles P-C4'-P energy: -17.704
tors. eta vs tors. theta energy: -33.897
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: 8, replica: 6
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -434.216872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.216872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.543406 (E_RNA)
where:
Base-Base interactions energy: -327.142
where: short stacking energy: -118.478
Base-Backbone interact. energy: 0.852
local terms energy: -113.252917
where:
bonds (distance) C4'-P energy: -13.780
bonds (distance) P-C4' energy: -22.817
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -18.763
tors. eta vs tors. theta energy: -29.903
Dist. restrs. and SS energy: 5.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -433.839146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.839146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.134749 (E_RNA)
where:
Base-Base interactions energy: -322.199
where: short stacking energy: -116.664
Base-Backbone interact. energy: 3.941
local terms energy: -118.877050
where:
bonds (distance) C4'-P energy: -22.529
bonds (distance) P-C4' energy: -26.551
flat angles C4'-P-C4' energy: -25.686
flat angles P-C4'-P energy: -15.166
tors. eta vs tors. theta energy: -28.946
Dist. restrs. and SS energy: 3.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -337.748279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.748279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.847365 (E_RNA)
where:
Base-Base interactions energy: -251.625
where: short stacking energy: -87.566
Base-Backbone interact. energy: 0.321
local terms energy: -97.543755
where:
bonds (distance) C4'-P energy: -23.660
bonds (distance) P-C4' energy: -18.524
flat angles C4'-P-C4' energy: -20.444
flat angles P-C4'-P energy: -13.376
tors. eta vs tors. theta energy: -21.539
Dist. restrs. and SS energy: 11.099 (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: 4
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -572.442410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.442410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.698777 (E_RNA)
where:
Base-Base interactions energy: -412.051
where: short stacking energy: -165.031
Base-Backbone interact. energy: -0.127
local terms energy: -160.520848
where:
bonds (distance) C4'-P energy: -28.218
bonds (distance) P-C4' energy: -32.238
flat angles C4'-P-C4' energy: -28.954
flat angles P-C4'-P energy: -23.132
tors. eta vs tors. theta energy: -47.979
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -567.595118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.595118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.706267 (E_RNA)
where:
Base-Base interactions energy: -414.827
where: short stacking energy: -164.822
Base-Backbone interact. energy: -0.001
local terms energy: -152.878288
where:
bonds (distance) C4'-P energy: -23.358
bonds (distance) P-C4' energy: -24.599
flat angles C4'-P-C4' energy: -31.007
flat angles P-C4'-P energy: -25.144
tors. eta vs tors. theta energy: -48.770
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: 3, replica: 5
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -561.131847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.131847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.306153 (E_RNA)
where:
Base-Base interactions energy: -402.109
where: short stacking energy: -163.906
Base-Backbone interact. energy: -0.299
local terms energy: -158.898122
where:
bonds (distance) C4'-P energy: -27.880
bonds (distance) P-C4' energy: -32.321
flat angles C4'-P-C4' energy: -32.193
flat angles P-C4'-P energy: -18.025
tors. eta vs tors. theta energy: -48.481
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: 4, replica: 7
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -549.201136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.201136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.592583 (E_RNA)
where:
Base-Base interactions energy: -389.640
where: short stacking energy: -155.005
Base-Backbone interact. energy: -0.178
local terms energy: -159.821665
where:
bonds (distance) C4'-P energy: -29.373
bonds (distance) P-C4' energy: -26.829
flat angles C4'-P-C4' energy: -33.927
flat angles P-C4'-P energy: -23.499
tors. eta vs tors. theta energy: -46.193
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -529.817893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.817893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.202368 (E_RNA)
where:
Base-Base interactions energy: -384.768
where: short stacking energy: -152.527
Base-Backbone interact. energy: -0.146
local terms energy: -146.387677
where:
bonds (distance) C4'-P energy: -19.119
bonds (distance) P-C4' energy: -24.026
flat angles C4'-P-C4' energy: -31.222
flat angles P-C4'-P energy: -23.010
tors. eta vs tors. theta energy: -49.011
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -540.939574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.939574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.505593 (E_RNA)
where:
Base-Base interactions energy: -393.580
where: short stacking energy: -161.334
Base-Backbone interact. energy: -0.001
local terms energy: -147.923828
where:
bonds (distance) C4'-P energy: -19.699
bonds (distance) P-C4' energy: -31.120
flat angles C4'-P-C4' energy: -28.782
flat angles P-C4'-P energy: -23.218
tors. eta vs tors. theta energy: -45.104
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -463.621601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.621601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.886851 (E_RNA)
where:
Base-Base interactions energy: -327.174
where: short stacking energy: -118.848
Base-Backbone interact. energy: 0.820
local terms energy: -139.997073
where:
bonds (distance) C4'-P energy: -21.530
bonds (distance) P-C4' energy: -30.411
flat angles C4'-P-C4' energy: -30.000
flat angles P-C4'-P energy: -20.542
tors. eta vs tors. theta energy: -37.513
Dist. restrs. and SS energy: 2.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -430.781904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.781904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.311944 (E_RNA)
where:
Base-Base interactions energy: -308.184
where: short stacking energy: -115.662
Base-Backbone interact. energy: 0.436
local terms energy: -127.563850
where:
bonds (distance) C4'-P energy: -28.650
bonds (distance) P-C4' energy: -24.960
flat angles C4'-P-C4' energy: -21.303
flat angles P-C4'-P energy: -18.690
tors. eta vs tors. theta energy: -33.961
Dist. restrs. and SS energy: 4.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -424.843160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.843160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.453785 (E_RNA)
where:
Base-Base interactions energy: -305.037
where: short stacking energy: -115.824
Base-Backbone interact. energy: 1.387
local terms energy: -124.804514
where:
bonds (distance) C4'-P energy: -18.505
bonds (distance) P-C4' energy: -27.681
flat angles C4'-P-C4' energy: -24.716
flat angles P-C4'-P energy: -20.779
tors. eta vs tors. theta energy: -33.123
Dist. restrs. and SS energy: 3.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -357.420141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.420141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.972107 (E_RNA)
where:
Base-Base interactions energy: -269.774
where: short stacking energy: -100.637
Base-Backbone interact. energy: -0.758
local terms energy: -96.440293
where:
bonds (distance) C4'-P energy: -16.422
bonds (distance) P-C4' energy: -29.555
flat angles C4'-P-C4' energy: -15.241
flat angles P-C4'-P energy: -10.547
tors. eta vs tors. theta energy: -24.675
Dist. restrs. and SS energy: 9.552 (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: 4
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -573.145501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.145501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.386127 (E_RNA)
where:
Base-Base interactions energy: -410.745
where: short stacking energy: -171.050
Base-Backbone interact. energy: -0.004
local terms energy: -162.637370
where:
bonds (distance) C4'-P energy: -26.644
bonds (distance) P-C4' energy: -27.047
flat angles C4'-P-C4' energy: -32.594
flat angles P-C4'-P energy: -25.081
tors. eta vs tors. theta energy: -51.271
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -555.023721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.023721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.773594 (E_RNA)
where:
Base-Base interactions energy: -402.056
where: short stacking energy: -158.829
Base-Backbone interact. energy: -0.088
local terms energy: -153.629144
where:
bonds (distance) C4'-P energy: -29.170
bonds (distance) P-C4' energy: -29.492
flat angles C4'-P-C4' energy: -29.715
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -45.552
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -567.770296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.770296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.015500 (E_RNA)
where:
Base-Base interactions energy: -413.928
where: short stacking energy: -165.432
Base-Backbone interact. energy: -0.003
local terms energy: -154.084225
where:
bonds (distance) C4'-P energy: -18.749
bonds (distance) P-C4' energy: -30.167
flat angles C4'-P-C4' energy: -31.253
flat angles P-C4'-P energy: -24.216
tors. eta vs tors. theta energy: -49.699
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: 10
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -552.722041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.722041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.155898 (E_RNA)
where:
Base-Base interactions energy: -396.864
where: short stacking energy: -159.161
Base-Backbone interact. energy: -0.298
local terms energy: -159.418565
where:
bonds (distance) C4'-P energy: -30.556
bonds (distance) P-C4' energy: -32.796
flat angles C4'-P-C4' energy: -25.801
flat angles P-C4'-P energy: -25.341
tors. eta vs tors. theta energy: -44.924
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.425 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -543.690133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.690133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.192694 (E_RNA)
where:
Base-Base interactions energy: -391.696
where: short stacking energy: -156.712
Base-Backbone interact. energy: -0.075
local terms energy: -154.923198
where:
bonds (distance) C4'-P energy: -26.758
bonds (distance) P-C4' energy: -23.693
flat angles C4'-P-C4' energy: -34.192
flat angles P-C4'-P energy: -22.891
tors. eta vs tors. theta energy: -47.390
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.502 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -535.649078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.649078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.890318 (E_RNA)
where:
Base-Base interactions energy: -392.618
where: short stacking energy: -150.621
Base-Backbone interact. energy: -0.066
local terms energy: -143.207010
where:
bonds (distance) C4'-P energy: -24.775
bonds (distance) P-C4' energy: -22.882
flat angles C4'-P-C4' energy: -27.462
flat angles P-C4'-P energy: -19.875
tors. eta vs tors. theta energy: -48.213
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: 6
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -444.968349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.968349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.576254 (E_RNA)
where:
Base-Base interactions energy: -322.324
where: short stacking energy: -117.113
Base-Backbone interact. energy: -0.308
local terms energy: -125.944624
where:
bonds (distance) C4'-P energy: -20.203
bonds (distance) P-C4' energy: -26.249
flat angles C4'-P-C4' energy: -23.914
flat angles P-C4'-P energy: -21.178
tors. eta vs tors. theta energy: -34.400
Dist. restrs. and SS energy: 3.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -448.150613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.150613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.636989 (E_RNA)
where:
Base-Base interactions energy: -315.007
where: short stacking energy: -113.271
Base-Backbone interact. energy: -1.120
local terms energy: -133.510918
where:
bonds (distance) C4'-P energy: -26.542
bonds (distance) P-C4' energy: -30.266
flat angles C4'-P-C4' energy: -27.237
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: -29.332
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -437.908298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.908298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.431954 (E_RNA)
where:
Base-Base interactions energy: -305.619
where: short stacking energy: -113.274
Base-Backbone interact. energy: -0.363
local terms energy: -133.449821
where:
bonds (distance) C4'-P energy: -25.538
bonds (distance) P-C4' energy: -28.552
flat angles C4'-P-C4' energy: -31.053
flat angles P-C4'-P energy: -17.029
tors. eta vs tors. theta energy: -31.276
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: 10, replica: 3
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -355.477182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.477182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.351431 (E_RNA)
where:
Base-Base interactions energy: -250.857
where: short stacking energy: -91.950
Base-Backbone interact. energy: 1.451
local terms energy: -109.945673
where:
bonds (distance) C4'-P energy: -19.669
bonds (distance) P-C4' energy: -23.620
flat angles C4'-P-C4' energy: -26.053
flat angles P-C4'-P energy: -15.751
tors. eta vs tors. theta energy: -24.852
Dist. restrs. and SS energy: 3.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -570.336610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.336610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.516532 (E_RNA)
where:
Base-Base interactions energy: -399.516
where: short stacking energy: -161.705
Base-Backbone interact. energy: -0.015
local terms energy: -170.985268
where:
bonds (distance) C4'-P energy: -33.074
bonds (distance) P-C4' energy: -28.055
flat angles C4'-P-C4' energy: -34.923
flat angles P-C4'-P energy: -26.769
tors. eta vs tors. theta energy: -48.164
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: 5
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -559.340321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.340321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.446317 (E_RNA)
where:
Base-Base interactions energy: -403.608
where: short stacking energy: -155.641
Base-Backbone interact. energy: -0.007
local terms energy: -155.831189
where:
bonds (distance) C4'-P energy: -26.487
bonds (distance) P-C4' energy: -26.779
flat angles C4'-P-C4' energy: -28.253
flat angles P-C4'-P energy: -28.350
tors. eta vs tors. theta energy: -45.963
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: 2
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -557.982225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.982225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.340553 (E_RNA)
where:
Base-Base interactions energy: -404.655
where: short stacking energy: -164.355
Base-Backbone interact. energy: -0.215
local terms energy: -153.470264
where:
bonds (distance) C4'-P energy: -20.425
bonds (distance) P-C4' energy: -26.900
flat angles C4'-P-C4' energy: -34.463
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -48.581
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -551.065846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.065846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.537503 (E_RNA)
where:
Base-Base interactions energy: -397.526
where: short stacking energy: -162.114
Base-Backbone interact. energy: -0.003
local terms energy: -154.008558
where:
bonds (distance) C4'-P energy: -24.670
bonds (distance) P-C4' energy: -29.749
flat angles C4'-P-C4' energy: -25.877
flat angles P-C4'-P energy: -24.303
tors. eta vs tors. theta energy: -49.409
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -540.719262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.719262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.057232 (E_RNA)
where:
Base-Base interactions energy: -395.097
where: short stacking energy: -154.942
Base-Backbone interact. energy: -0.008
local terms energy: -145.953054
where:
bonds (distance) C4'-P energy: -27.093
bonds (distance) P-C4' energy: -27.441
flat angles C4'-P-C4' energy: -29.257
flat angles P-C4'-P energy: -13.514
tors. eta vs tors. theta energy: -48.649
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -532.853340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.853340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.216532 (E_RNA)
where:
Base-Base interactions energy: -383.261
where: short stacking energy: -151.723
Base-Backbone interact. energy: -0.016
local terms energy: -149.938694
where:
bonds (distance) C4'-P energy: -25.151
bonds (distance) P-C4' energy: -23.877
flat angles C4'-P-C4' energy: -32.736
flat angles P-C4'-P energy: -23.338
tors. eta vs tors. theta energy: -44.837
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: 9
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -469.752157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.752157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.752445 (E_RNA)
where:
Base-Base interactions energy: -336.991
where: short stacking energy: -131.071
Base-Backbone interact. energy: -1.916
local terms energy: -134.846043
where:
bonds (distance) C4'-P energy: -22.720
bonds (distance) P-C4' energy: -26.656
flat angles C4'-P-C4' energy: -27.317
flat angles P-C4'-P energy: -19.521
tors. eta vs tors. theta energy: -38.632
Dist. restrs. and SS energy: 4.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -435.937024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.937024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.690964 (E_RNA)
where:
Base-Base interactions energy: -321.429
where: short stacking energy: -117.184
Base-Backbone interact. energy: 0.502
local terms energy: -121.748296
where:
bonds (distance) C4'-P energy: -24.153
bonds (distance) P-C4' energy: -23.368
flat angles C4'-P-C4' energy: -29.591
flat angles P-C4'-P energy: -9.656
tors. eta vs tors. theta energy: -34.980
Dist. restrs. and SS energy: 4.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -447.499585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.499585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.306186 (E_RNA)
where:
Base-Base interactions energy: -329.427
where: short stacking energy: -126.747
Base-Backbone interact. energy: 0.449
local terms energy: -121.328434
where:
bonds (distance) C4'-P energy: -19.023
bonds (distance) P-C4' energy: -23.211
flat angles C4'-P-C4' energy: -28.059
flat angles P-C4'-P energy: -16.088
tors. eta vs tors. theta energy: -34.947
Dist. restrs. and SS energy: 2.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -364.930694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.930694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.169750 (E_RNA)
where:
Base-Base interactions energy: -259.313
where: short stacking energy: -95.397
Base-Backbone interact. energy: 0.366
local terms energy: -112.222545
where:
bonds (distance) C4'-P energy: -23.222
bonds (distance) P-C4' energy: -29.927
flat angles C4'-P-C4' energy: -20.011
flat angles P-C4'-P energy: -21.113
tors. eta vs tors. theta energy: -17.949
Dist. restrs. and SS energy: 6.239 (S_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: 57
Temperature: 0.900000
Total energy: -580.242103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.242103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.350399 (E_RNA)
where:
Base-Base interactions energy: -414.444
where: short stacking energy: -165.673
Base-Backbone interact. energy: -0.289
local terms energy: -165.616963
where:
bonds (distance) C4'-P energy: -25.716
bonds (distance) P-C4' energy: -30.327
flat angles C4'-P-C4' energy: -33.004
flat angles P-C4'-P energy: -26.105
tors. eta vs tors. theta energy: -50.465
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: 2
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -560.995369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.995369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.103990 (E_RNA)
where:
Base-Base interactions energy: -401.881
where: short stacking energy: -159.955
Base-Backbone interact. energy: -0.016
local terms energy: -159.206797
where:
bonds (distance) C4'-P energy: -21.288
bonds (distance) P-C4' energy: -32.154
flat angles C4'-P-C4' energy: -33.257
flat angles P-C4'-P energy: -23.236
tors. eta vs tors. theta energy: -49.272
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: 5
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -554.992678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.992678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.189614 (E_RNA)
where:
Base-Base interactions energy: -400.300
where: short stacking energy: -156.716
Base-Backbone interact. energy: -0.001
local terms energy: -154.889002
where:
bonds (distance) C4'-P energy: -25.576
bonds (distance) P-C4' energy: -26.320
flat angles C4'-P-C4' energy: -28.795
flat angles P-C4'-P energy: -27.923
tors. eta vs tors. theta energy: -46.275
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -543.288604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.288604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.142843 (E_RNA)
where:
Base-Base interactions energy: -390.080
where: short stacking energy: -155.159
Base-Backbone interact. energy: -0.584
local terms energy: -153.479367
where:
bonds (distance) C4'-P energy: -26.839
bonds (distance) P-C4' energy: -29.692
flat angles C4'-P-C4' energy: -30.542
flat angles P-C4'-P energy: -22.203
tors. eta vs tors. theta energy: -44.204
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -529.720396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.720396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.325782 (E_RNA)
where:
Base-Base interactions energy: -379.962
where: short stacking energy: -144.051
Base-Backbone interact. energy: -0.416
local terms energy: -149.947667
where:
bonds (distance) C4'-P energy: -22.884
bonds (distance) P-C4' energy: -26.612
flat angles C4'-P-C4' energy: -29.773
flat angles P-C4'-P energy: -22.146
tors. eta vs tors. theta energy: -48.533
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: 7
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -541.454562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.454562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.809678 (E_RNA)
where:
Base-Base interactions energy: -391.117
where: short stacking energy: -153.625
Base-Backbone interact. energy: -0.147
local terms energy: -150.546215
where:
bonds (distance) C4'-P energy: -22.359
bonds (distance) P-C4' energy: -31.034
flat angles C4'-P-C4' energy: -34.561
flat angles P-C4'-P energy: -19.171
tors. eta vs tors. theta energy: -43.421
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: 9
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -467.472369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.472369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.055177 (E_RNA)
where:
Base-Base interactions energy: -333.458
where: short stacking energy: -133.516
Base-Backbone interact. energy: -0.578
local terms energy: -137.018667
where:
bonds (distance) C4'-P energy: -28.329
bonds (distance) P-C4' energy: -24.547
flat angles C4'-P-C4' energy: -23.697
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -37.533
Dist. restrs. and SS energy: 3.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -455.800247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.800247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.265068 (E_RNA)
where:
Base-Base interactions energy: -337.395
where: short stacking energy: -122.695
Base-Backbone interact. energy: 2.421
local terms energy: -122.290364
where:
bonds (distance) C4'-P energy: -26.032
bonds (distance) P-C4' energy: -19.964
flat angles C4'-P-C4' energy: -25.691
flat angles P-C4'-P energy: -20.186
tors. eta vs tors. theta energy: -30.418
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -429.409055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.409055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.076222 (E_RNA)
where:
Base-Base interactions energy: -309.867
where: short stacking energy: -118.289
Base-Backbone interact. energy: -0.369
local terms energy: -124.398629
where:
bonds (distance) C4'-P energy: -23.310
bonds (distance) P-C4' energy: -19.474
flat angles C4'-P-C4' energy: -30.152
flat angles P-C4'-P energy: -18.352
tors. eta vs tors. theta energy: -33.111
Dist. restrs. and SS energy: 3.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -351.059256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.059256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.291203 (E_RNA)
where:
Base-Base interactions energy: -253.951
where: short stacking energy: -90.037
Base-Backbone interact. energy: -0.998
local terms energy: -103.477278
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -23.111
flat angles C4'-P-C4' energy: -21.432
flat angles P-C4'-P energy: -13.691
tors. eta vs tors. theta energy: -19.390
Dist. restrs. and SS energy: 7.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -576.759920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.759920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.860133 (E_RNA)
where:
Base-Base interactions energy: -406.450
where: short stacking energy: -166.171
Base-Backbone interact. energy: -0.016
local terms energy: -170.498806
where:
bonds (distance) C4'-P energy: -30.038
bonds (distance) P-C4' energy: -32.126
flat angles C4'-P-C4' energy: -32.561
flat angles P-C4'-P energy: -24.628
tors. eta vs tors. theta energy: -51.147
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -559.879302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.879302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.020395 (E_RNA)
where:
Base-Base interactions energy: -400.140
where: short stacking energy: -163.307
Base-Backbone interact. energy: -0.001
local terms energy: -159.879182
where:
bonds (distance) C4'-P energy: -27.967
bonds (distance) P-C4' energy: -31.015
flat angles C4'-P-C4' energy: -25.691
flat angles P-C4'-P energy: -25.969
tors. eta vs tors. theta energy: -49.237
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: 5
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -559.998448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.998448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.512042 (E_RNA)
where:
Base-Base interactions energy: -398.521
where: short stacking energy: -166.816
Base-Backbone interact. energy: -0.009
local terms energy: -161.982174
where:
bonds (distance) C4'-P energy: -28.044
bonds (distance) P-C4' energy: -29.097
flat angles C4'-P-C4' energy: -30.248
flat angles P-C4'-P energy: -25.920
tors. eta vs tors. theta energy: -48.674
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -541.127174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.127174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.312396 (E_RNA)
where:
Base-Base interactions energy: -393.864
where: short stacking energy: -154.566
Base-Backbone interact. energy: -0.283
local terms energy: -147.166077
where:
bonds (distance) C4'-P energy: -19.028
bonds (distance) P-C4' energy: -29.481
flat angles C4'-P-C4' energy: -33.352
flat angles P-C4'-P energy: -18.367
tors. eta vs tors. theta energy: -46.938
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: 58
Temperature: 1.100000
Total energy: -547.076449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.076449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.208852 (E_RNA)
where:
Base-Base interactions energy: -396.253
where: short stacking energy: -151.732
Base-Backbone interact. energy: -0.443
local terms energy: -150.786507
where:
bonds (distance) C4'-P energy: -24.497
bonds (distance) P-C4' energy: -28.495
flat angles C4'-P-C4' energy: -29.031
flat angles P-C4'-P energy: -22.534
tors. eta vs tors. theta energy: -46.230
Dist. restrs. and SS energy: 0.132 (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: 58
Temperature: 1.150000
Total energy: -532.077896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.077896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.291490 (E_RNA)
where:
Base-Base interactions energy: -381.208
where: short stacking energy: -147.633
Base-Backbone interact. energy: -0.007
local terms energy: -151.076281
where:
bonds (distance) C4'-P energy: -30.868
bonds (distance) P-C4' energy: -24.444
flat angles C4'-P-C4' energy: -28.716
flat angles P-C4'-P energy: -20.449
tors. eta vs tors. theta energy: -46.598
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: 7, replica: 8
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -468.899967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.899967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.176969 (E_RNA)
where:
Base-Base interactions energy: -343.955
where: short stacking energy: -125.701
Base-Backbone interact. energy: 1.909
local terms energy: -128.130625
where:
bonds (distance) C4'-P energy: -26.537
bonds (distance) P-C4' energy: -21.076
flat angles C4'-P-C4' energy: -29.293
flat angles P-C4'-P energy: -18.694
tors. eta vs tors. theta energy: -32.531
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -461.507594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.507594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.383018 (E_RNA)
where:
Base-Base interactions energy: -342.057
where: short stacking energy: -119.225
Base-Backbone interact. energy: -0.519
local terms energy: -119.806921
where:
bonds (distance) C4'-P energy: -20.207
bonds (distance) P-C4' energy: -21.062
flat angles C4'-P-C4' energy: -23.731
flat angles P-C4'-P energy: -19.799
tors. eta vs tors. theta energy: -35.008
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -429.557485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.557485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.329495 (E_RNA)
where:
Base-Base interactions energy: -322.731
where: short stacking energy: -126.175
Base-Backbone interact. energy: -0.091
local terms energy: -108.507707
where:
bonds (distance) C4'-P energy: -18.849
bonds (distance) P-C4' energy: -20.314
flat angles C4'-P-C4' energy: -23.992
flat angles P-C4'-P energy: -13.682
tors. eta vs tors. theta energy: -31.671
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -350.408637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.408637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.122505 (E_RNA)
where:
Base-Base interactions energy: -259.347
where: short stacking energy: -91.629
Base-Backbone interact. energy: 0.007
local terms energy: -99.536621
where:
bonds (distance) C4'-P energy: -12.756
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -26.678
flat angles P-C4'-P energy: -8.695
tors. eta vs tors. theta energy: -22.899
Dist. restrs. and SS energy: 6.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -567.341217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.341217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.560376 (E_RNA)
where:
Base-Base interactions energy: -409.011
where: short stacking energy: -162.043
Base-Backbone interact. energy: -0.220
local terms energy: -158.329394
where:
bonds (distance) C4'-P energy: -23.751
bonds (distance) P-C4' energy: -26.569
flat angles C4'-P-C4' energy: -34.454
flat angles P-C4'-P energy: -25.732
tors. eta vs tors. theta energy: -47.824
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: 5
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -559.032195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.032195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.411939 (E_RNA)
where:
Base-Base interactions energy: -410.374
where: short stacking energy: -167.166
Base-Backbone interact. energy: -0.004
local terms energy: -149.033468
where:
bonds (distance) C4'-P energy: -20.548
bonds (distance) P-C4' energy: -26.263
flat angles C4'-P-C4' energy: -31.588
flat angles P-C4'-P energy: -20.933
tors. eta vs tors. theta energy: -49.701
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: 2
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -556.736485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.736485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.001810 (E_RNA)
where:
Base-Base interactions energy: -407.855
where: short stacking energy: -162.454
Base-Backbone interact. energy: -0.011
local terms energy: -149.135965
where:
bonds (distance) C4'-P energy: -20.313
bonds (distance) P-C4' energy: -27.255
flat angles C4'-P-C4' energy: -28.896
flat angles P-C4'-P energy: -25.361
tors. eta vs tors. theta energy: -47.311
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -555.592654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.592654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.781451 (E_RNA)
where:
Base-Base interactions energy: -398.349
where: short stacking energy: -162.079
Base-Backbone interact. energy: -0.509
local terms energy: -157.622162
where:
bonds (distance) C4'-P energy: -22.460
bonds (distance) P-C4' energy: -29.106
flat angles C4'-P-C4' energy: -32.280
flat angles P-C4'-P energy: -24.866
tors. eta vs tors. theta energy: -48.911
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -537.245430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.245430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.613435 (E_RNA)
where:
Base-Base interactions energy: -392.720
where: short stacking energy: -153.763
Base-Backbone interact. energy: -0.024
local terms energy: -145.528599
where:
bonds (distance) C4'-P energy: -26.415
bonds (distance) P-C4' energy: -30.404
flat angles C4'-P-C4' energy: -25.749
flat angles P-C4'-P energy: -17.567
tors. eta vs tors. theta energy: -45.394
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -474.627183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.627183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.423091 (E_RNA)
where:
Base-Base interactions energy: -351.629
where: short stacking energy: -132.982
Base-Backbone interact. energy: 0.846
local terms energy: -124.639475
where:
bonds (distance) C4'-P energy: -19.527
bonds (distance) P-C4' energy: -22.329
flat angles C4'-P-C4' energy: -30.096
flat angles P-C4'-P energy: -17.415
tors. eta vs tors. theta energy: -35.272
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -519.407702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.407702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.702796 (E_RNA)
where:
Base-Base interactions energy: -380.951
where: short stacking energy: -143.573
Base-Backbone interact. energy: -0.688
local terms energy: -138.063648
where:
bonds (distance) C4'-P energy: -16.302
bonds (distance) P-C4' energy: -27.726
flat angles C4'-P-C4' energy: -27.626
flat angles P-C4'-P energy: -20.022
tors. eta vs tors. theta energy: -46.388
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: 8, replica: 6
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -448.442872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.442872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.667000 (E_RNA)
where:
Base-Base interactions energy: -327.021
where: short stacking energy: -119.580
Base-Backbone interact. energy: -0.517
local terms energy: -123.129104
where:
bonds (distance) C4'-P energy: -19.905
bonds (distance) P-C4' energy: -30.239
flat angles C4'-P-C4' energy: -27.590
flat angles P-C4'-P energy: -11.454
tors. eta vs tors. theta energy: -33.942
Dist. restrs. and SS energy: 2.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -434.426951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.426951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.518097 (E_RNA)
where:
Base-Base interactions energy: -318.511
where: short stacking energy: -121.674
Base-Backbone interact. energy: 3.463
local terms energy: -124.469813
where:
bonds (distance) C4'-P energy: -18.140
bonds (distance) P-C4' energy: -25.115
flat angles C4'-P-C4' energy: -26.314
flat angles P-C4'-P energy: -18.999
tors. eta vs tors. theta energy: -35.901
Dist. restrs. and SS energy: 5.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -367.179016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.179016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.850582 (E_RNA)
where:
Base-Base interactions energy: -263.045
where: short stacking energy: -98.062
Base-Backbone interact. energy: 0.534
local terms energy: -111.941771
where:
bonds (distance) C4'-P energy: -23.883
bonds (distance) P-C4' energy: -19.326
flat angles C4'-P-C4' energy: -28.443
flat angles P-C4'-P energy: -18.266
tors. eta vs tors. theta energy: -22.024
Dist. restrs. and SS energy: 6.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -577.025503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.025503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.068521 (E_RNA)
where:
Base-Base interactions energy: -409.956
where: short stacking energy: -164.784
Base-Backbone interact. energy: -0.002
local terms energy: -167.110756
where:
bonds (distance) C4'-P energy: -26.848
bonds (distance) P-C4' energy: -31.667
flat angles C4'-P-C4' energy: -30.858
flat angles P-C4'-P energy: -27.571
tors. eta vs tors. theta energy: -50.166
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: 2, replica: 5
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -563.184059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.184059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.283165 (E_RNA)
where:
Base-Base interactions energy: -400.857
where: short stacking energy: -161.608
Base-Backbone interact. energy: -0.368
local terms energy: -162.057611
where:
bonds (distance) C4'-P energy: -27.357
bonds (distance) P-C4' energy: -30.242
flat angles C4'-P-C4' energy: -28.284
flat angles P-C4'-P energy: -25.228
tors. eta vs tors. theta energy: -50.946
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: 1
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -557.584908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.584908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.933254 (E_RNA)
where:
Base-Base interactions energy: -404.595
where: short stacking energy: -159.649
Base-Backbone interact. energy: -0.433
local terms energy: -152.905015
where:
bonds (distance) C4'-P energy: -25.218
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -31.720
flat angles P-C4'-P energy: -22.231
tors. eta vs tors. theta energy: -43.130
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -549.595650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.595650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.035872 (E_RNA)
where:
Base-Base interactions energy: -397.611
where: short stacking energy: -162.916
Base-Backbone interact. energy: -0.657
local terms energy: -151.768177
where:
bonds (distance) C4'-P energy: -26.737
bonds (distance) P-C4' energy: -23.271
flat angles C4'-P-C4' energy: -33.153
flat angles P-C4'-P energy: -19.305
tors. eta vs tors. theta energy: -49.303
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: 5, replica: 7
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -532.108765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.108765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.449905 (E_RNA)
where:
Base-Base interactions energy: -395.647
where: short stacking energy: -162.427
Base-Backbone interact. energy: -0.043
local terms energy: -136.901274
where:
bonds (distance) C4'-P energy: -14.133
bonds (distance) P-C4' energy: -30.044
flat angles C4'-P-C4' energy: -25.956
flat angles P-C4'-P energy: -21.596
tors. eta vs tors. theta energy: -45.171
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -470.525698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.525698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.350166 (E_RNA)
where:
Base-Base interactions energy: -337.171
where: short stacking energy: -132.577
Base-Backbone interact. energy: -0.534
local terms energy: -134.645276
where:
bonds (distance) C4'-P energy: -23.594
bonds (distance) P-C4' energy: -23.712
flat angles C4'-P-C4' energy: -29.692
flat angles P-C4'-P energy: -24.049
tors. eta vs tors. theta energy: -33.599
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -511.946723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.946723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.849961 (E_RNA)
where:
Base-Base interactions energy: -369.470
where: short stacking energy: -143.741
Base-Backbone interact. energy: -0.268
local terms energy: -143.111212
where:
bonds (distance) C4'-P energy: -28.267
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -25.140
flat angles P-C4'-P energy: -18.416
tors. eta vs tors. theta energy: -43.281
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -475.754034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.754034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.389969 (E_RNA)
where:
Base-Base interactions energy: -333.416
where: short stacking energy: -125.067
Base-Backbone interact. energy: 0.099
local terms energy: -144.073069
where:
bonds (distance) C4'-P energy: -25.341
bonds (distance) P-C4' energy: -30.762
flat angles C4'-P-C4' energy: -32.125
flat angles P-C4'-P energy: -21.319
tors. eta vs tors. theta energy: -34.526
Dist. restrs. and SS energy: 1.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -397.828110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.828110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.528720 (E_RNA)
where:
Base-Base interactions energy: -302.232
where: short stacking energy: -104.730
Base-Backbone interact. energy: 0.550
local terms energy: -103.140193
where:
bonds (distance) C4'-P energy: -16.974
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -24.353
flat angles P-C4'-P energy: -20.334
tors. eta vs tors. theta energy: -23.301
Dist. restrs. and SS energy: 3.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.293 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -441.724893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.724893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.900417 (E_RNA)
where:
Base-Base interactions energy: -325.647
where: short stacking energy: -120.326
Base-Backbone interact. energy: 0.952
local terms energy: -119.206016
where:
bonds (distance) C4'-P energy: -21.980
bonds (distance) P-C4' energy: -24.556
flat angles C4'-P-C4' energy: -24.794
flat angles P-C4'-P energy: -14.609
tors. eta vs tors. theta energy: -33.267
Dist. restrs. and SS energy: 2.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -574.020069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.020069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.241349 (E_RNA)
where:
Base-Base interactions energy: -412.531
where: short stacking energy: -163.931
Base-Backbone interact. energy: -0.399
local terms energy: -161.311531
where:
bonds (distance) C4'-P energy: -27.041
bonds (distance) P-C4' energy: -28.921
flat angles C4'-P-C4' energy: -30.354
flat angles P-C4'-P energy: -24.588
tors. eta vs tors. theta energy: -50.407
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -563.555891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.555891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.710619 (E_RNA)
where:
Base-Base interactions energy: -399.423
where: short stacking energy: -162.982
Base-Backbone interact. energy: -0.239
local terms energy: -164.049303
where:
bonds (distance) C4'-P energy: -25.484
bonds (distance) P-C4' energy: -34.130
flat angles C4'-P-C4' energy: -32.087
flat angles P-C4'-P energy: -24.078
tors. eta vs tors. theta energy: -48.270
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: 5
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -553.589509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.589509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.049747 (E_RNA)
where:
Base-Base interactions energy: -399.198
where: short stacking energy: -152.751
Base-Backbone interact. energy: 0.128
local terms energy: -154.979340
where:
bonds (distance) C4'-P energy: -26.705
bonds (distance) P-C4' energy: -24.517
flat angles C4'-P-C4' energy: -30.629
flat angles P-C4'-P energy: -23.164
tors. eta vs tors. theta energy: -49.964
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -554.378098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.378098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.626619 (E_RNA)
where:
Base-Base interactions energy: -405.057
where: short stacking energy: -163.702
Base-Backbone interact. energy: -0.289
local terms energy: -149.279843
where:
bonds (distance) C4'-P energy: -25.979
bonds (distance) P-C4' energy: -19.370
flat angles C4'-P-C4' energy: -33.378
flat angles P-C4'-P energy: -22.860
tors. eta vs tors. theta energy: -47.693
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: 5, replica: 7
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -530.534907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.534907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.749042 (E_RNA)
where:
Base-Base interactions energy: -390.881
where: short stacking energy: -146.147
Base-Backbone interact. energy: -0.179
local terms energy: -139.689055
where:
bonds (distance) C4'-P energy: -15.524
bonds (distance) P-C4' energy: -26.791
flat angles C4'-P-C4' energy: -29.129
flat angles P-C4'-P energy: -21.251
tors. eta vs tors. theta energy: -46.995
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: 6, replica: 10
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -522.323402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.323402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.062901 (E_RNA)
where:
Base-Base interactions energy: -384.241
where: short stacking energy: -142.544
Base-Backbone interact. energy: -0.007
local terms energy: -140.732590
where:
bonds (distance) C4'-P energy: -22.791
bonds (distance) P-C4' energy: -28.487
flat angles C4'-P-C4' energy: -29.055
flat angles P-C4'-P energy: -15.955
tors. eta vs tors. theta energy: -44.444
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.918 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -472.123159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.123159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.452325 (E_RNA)
where:
Base-Base interactions energy: -349.747
where: short stacking energy: -135.307
Base-Backbone interact. energy: -0.649
local terms energy: -122.056165
where:
bonds (distance) C4'-P energy: -14.462
bonds (distance) P-C4' energy: -24.388
flat angles C4'-P-C4' energy: -24.560
flat angles P-C4'-P energy: -22.075
tors. eta vs tors. theta energy: -36.570
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: 6
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -442.746083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.746083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.878405 (E_RNA)
where:
Base-Base interactions energy: -341.067
where: short stacking energy: -133.914
Base-Backbone interact. energy: 2.916
local terms energy: -110.727776
where:
bonds (distance) C4'-P energy: -23.204
bonds (distance) P-C4' energy: -18.498
flat angles C4'-P-C4' energy: -22.128
flat angles P-C4'-P energy: -14.990
tors. eta vs tors. theta energy: -31.908
Dist. restrs. and SS energy: 6.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -443.643045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.643045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.865855 (E_RNA)
where:
Base-Base interactions energy: -327.521
where: short stacking energy: -120.239
Base-Backbone interact. energy: 4.443
local terms energy: -124.787458
where:
bonds (distance) C4'-P energy: -16.287
bonds (distance) P-C4' energy: -30.632
flat angles C4'-P-C4' energy: -27.149
flat angles P-C4'-P energy: -17.837
tors. eta vs tors. theta energy: -32.883
Dist. restrs. and SS energy: 4.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -420.904065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.904065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.322896 (E_RNA)
where:
Base-Base interactions energy: -302.605
where: short stacking energy: -109.706
Base-Backbone interact. energy: -0.239
local terms energy: -120.478214
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -24.928
flat angles C4'-P-C4' energy: -20.520
flat angles P-C4'-P energy: -20.221
tors. eta vs tors. theta energy: -28.690
Dist. restrs. and SS energy: 2.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -571.901061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.901061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.194135 (E_RNA)
where:
Base-Base interactions energy: -413.846
where: short stacking energy: -163.638
Base-Backbone interact. energy: -0.595
local terms energy: -157.752828
where:
bonds (distance) C4'-P energy: -29.078
bonds (distance) P-C4' energy: -30.846
flat angles C4'-P-C4' energy: -27.635
flat angles P-C4'-P energy: -24.887
tors. eta vs tors. theta energy: -45.307
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: 4
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -569.927511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.927511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.010202 (E_RNA)
where:
Base-Base interactions energy: -410.148
where: short stacking energy: -160.428
Base-Backbone interact. energy: -0.008
local terms energy: -159.854250
where:
bonds (distance) C4'-P energy: -26.541
bonds (distance) P-C4' energy: -29.962
flat angles C4'-P-C4' energy: -32.102
flat angles P-C4'-P energy: -22.020
tors. eta vs tors. theta energy: -49.229
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: 3, replica: 2
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -554.591973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.591973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.678604 (E_RNA)
where:
Base-Base interactions energy: -398.579
where: short stacking energy: -157.797
Base-Backbone interact. energy: -0.293
local terms energy: -155.805854
where:
bonds (distance) C4'-P energy: -26.292
bonds (distance) P-C4' energy: -25.425
flat angles C4'-P-C4' energy: -34.626
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -46.723
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: 62
Temperature: 1.050000
Total energy: -552.721114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.721114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.372559 (E_RNA)
where:
Base-Base interactions energy: -401.487
where: short stacking energy: -162.063
Base-Backbone interact. energy: -0.127
local terms energy: -151.758848
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -21.302
flat angles C4'-P-C4' energy: -30.742
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -47.865
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: 5, replica: 10
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -544.016550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.016550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.450358 (E_RNA)
where:
Base-Base interactions energy: -401.412
where: short stacking energy: -154.006
Base-Backbone interact. energy: -0.312
local terms energy: -143.878969
where:
bonds (distance) C4'-P energy: -17.872
bonds (distance) P-C4' energy: -29.770
flat angles C4'-P-C4' energy: -30.490
flat angles P-C4'-P energy: -22.881
tors. eta vs tors. theta energy: -42.867
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -524.410641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.410641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.787592 (E_RNA)
where:
Base-Base interactions energy: -395.936
where: short stacking energy: -153.762
Base-Backbone interact. energy: -0.007
local terms energy: -128.844514
where:
bonds (distance) C4'-P energy: -23.649
bonds (distance) P-C4' energy: -16.746
flat angles C4'-P-C4' energy: -28.713
flat angles P-C4'-P energy: -15.216
tors. eta vs tors. theta energy: -44.521
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: 8
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -460.196566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.196566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.505446 (E_RNA)
where:
Base-Base interactions energy: -348.086
where: short stacking energy: -137.129
Base-Backbone interact. energy: 0.550
local terms energy: -114.969040
where:
bonds (distance) C4'-P energy: -22.714
bonds (distance) P-C4' energy: -24.720
flat angles C4'-P-C4' energy: -17.617
flat angles P-C4'-P energy: -17.439
tors. eta vs tors. theta energy: -32.479
Dist. restrs. and SS energy: 2.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -446.610448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.610448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.672300 (E_RNA)
where:
Base-Base interactions energy: -326.934
where: short stacking energy: -128.257
Base-Backbone interact. energy: 1.771
local terms energy: -123.509697
where:
bonds (distance) C4'-P energy: -19.300
bonds (distance) P-C4' energy: -26.284
flat angles C4'-P-C4' energy: -25.400
flat angles P-C4'-P energy: -19.911
tors. eta vs tors. theta energy: -32.614
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: 9, replica: 3
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -456.426121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.426121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.599826 (E_RNA)
where:
Base-Base interactions energy: -348.884
where: short stacking energy: -129.008
Base-Backbone interact. energy: -0.022
local terms energy: -112.860761
where:
bonds (distance) C4'-P energy: -16.144
bonds (distance) P-C4' energy: -21.150
flat angles C4'-P-C4' energy: -23.743
flat angles P-C4'-P energy: -15.744
tors. eta vs tors. theta energy: -36.081
Dist. restrs. and SS energy: 5.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -466.139835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.139835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.466310 (E_RNA)
where:
Base-Base interactions energy: -353.668
where: short stacking energy: -130.124
Base-Backbone interact. energy: 1.323
local terms energy: -114.121235
where:
bonds (distance) C4'-P energy: -16.555
bonds (distance) P-C4' energy: -25.946
flat angles C4'-P-C4' energy: -24.948
flat angles P-C4'-P energy: -10.430
tors. eta vs tors. theta energy: -36.243
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: 1, replica: 1
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -571.871788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.871788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.988115 (E_RNA)
where:
Base-Base interactions energy: -405.353
where: short stacking energy: -159.146
Base-Backbone interact. energy: -0.082
local terms energy: -166.553135
where:
bonds (distance) C4'-P energy: -29.054
bonds (distance) P-C4' energy: -27.011
flat angles C4'-P-C4' energy: -33.669
flat angles P-C4'-P energy: -24.448
tors. eta vs tors. theta energy: -52.371
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: 2, replica: 4
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -579.173366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.173366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.244865 (E_RNA)
where:
Base-Base interactions energy: -413.608
where: short stacking energy: -164.698
Base-Backbone interact. energy: -0.294
local terms energy: -165.373206
where:
bonds (distance) C4'-P energy: -24.293
bonds (distance) P-C4' energy: -31.241
flat angles C4'-P-C4' energy: -33.445
flat angles P-C4'-P energy: -26.991
tors. eta vs tors. theta energy: -49.403
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -554.568082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.568082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.625127 (E_RNA)
where:
Base-Base interactions energy: -398.278
where: short stacking energy: -159.539
Base-Backbone interact. energy: -0.169
local terms energy: -156.177673
where:
bonds (distance) C4'-P energy: -26.081
bonds (distance) P-C4' energy: -28.821
flat angles C4'-P-C4' energy: -33.646
flat angles P-C4'-P energy: -20.470
tors. eta vs tors. theta energy: -47.160
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: 5
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -548.083887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.083887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.234317 (E_RNA)
where:
Base-Base interactions energy: -396.078
where: short stacking energy: -155.210
Base-Backbone interact. energy: -0.004
local terms energy: -153.082969
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -29.651
flat angles C4'-P-C4' energy: -31.365
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -47.966
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -551.065104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.065104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.241459 (E_RNA)
where:
Base-Base interactions energy: -396.744
where: short stacking energy: -156.057
Base-Backbone interact. energy: -0.059
local terms energy: -154.438977
where:
bonds (distance) C4'-P energy: -27.831
bonds (distance) P-C4' energy: -27.093
flat angles C4'-P-C4' energy: -30.808
flat angles P-C4'-P energy: -20.661
tors. eta vs tors. theta energy: -48.047
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: 6, replica: 7
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -526.286717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.286717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.723884 (E_RNA)
where:
Base-Base interactions energy: -394.082
where: short stacking energy: -157.954
Base-Backbone interact. energy: -0.786
local terms energy: -132.220995
where:
bonds (distance) C4'-P energy: -21.130
bonds (distance) P-C4' energy: -24.218
flat angles C4'-P-C4' energy: -21.721
flat angles P-C4'-P energy: -17.743
tors. eta vs tors. theta energy: -47.409
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -466.082763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.082763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.067658 (E_RNA)
where:
Base-Base interactions energy: -329.230
where: short stacking energy: -124.993
Base-Backbone interact. energy: 0.616
local terms energy: -141.453306
where:
bonds (distance) C4'-P energy: -26.627
bonds (distance) P-C4' energy: -30.598
flat angles C4'-P-C4' energy: -27.502
flat angles P-C4'-P energy: -19.354
tors. eta vs tors. theta energy: -37.373
Dist. restrs. and SS energy: 3.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -450.107707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.107707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.089726 (E_RNA)
where:
Base-Base interactions energy: -345.319
where: short stacking energy: -129.805
Base-Backbone interact. energy: 0.287
local terms energy: -107.359311
where:
bonds (distance) C4'-P energy: -20.789
bonds (distance) P-C4' energy: -17.695
flat angles C4'-P-C4' energy: -26.796
flat angles P-C4'-P energy: -11.348
tors. eta vs tors. theta energy: -30.731
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -474.059478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.059478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.242049 (E_RNA)
where:
Base-Base interactions energy: -337.632
where: short stacking energy: -130.141
Base-Backbone interact. energy: -0.345
local terms energy: -137.265458
where:
bonds (distance) C4'-P energy: -26.347
bonds (distance) P-C4' energy: -21.023
flat angles C4'-P-C4' energy: -31.760
flat angles P-C4'-P energy: -22.241
tors. eta vs tors. theta energy: -35.894
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: 10, replica: 9
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -442.975604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.975604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.887355 (E_RNA)
where:
Base-Base interactions energy: -333.014
where: short stacking energy: -123.943
Base-Backbone interact. energy: -0.025
local terms energy: -110.847793
where:
bonds (distance) C4'-P energy: -17.845
bonds (distance) P-C4' energy: -16.139
flat angles C4'-P-C4' energy: -28.746
flat angles P-C4'-P energy: -15.015
tors. eta vs tors. theta energy: -33.103
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -576.753823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.753823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.059133 (E_RNA)
where:
Base-Base interactions energy: -407.700
where: short stacking energy: -166.878
Base-Backbone interact. energy: -0.015
local terms energy: -169.344412
where:
bonds (distance) C4'-P energy: -30.744
bonds (distance) P-C4' energy: -29.144
flat angles C4'-P-C4' energy: -32.524
flat angles P-C4'-P energy: -26.100
tors. eta vs tors. theta energy: -50.833
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -574.448584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.448584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.786788 (E_RNA)
where:
Base-Base interactions energy: -412.873
where: short stacking energy: -169.735
Base-Backbone interact. energy: -0.004
local terms energy: -161.909832
where:
bonds (distance) C4'-P energy: -26.367
bonds (distance) P-C4' energy: -27.023
flat angles C4'-P-C4' energy: -35.630
flat angles P-C4'-P energy: -24.635
tors. eta vs tors. theta energy: -48.255
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: 2
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -557.572405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.572405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.647017 (E_RNA)
where:
Base-Base interactions energy: -418.553
where: short stacking energy: -164.531
Base-Backbone interact. energy: -0.002
local terms energy: -139.092321
where:
bonds (distance) C4'-P energy: -27.043
bonds (distance) P-C4' energy: -13.579
flat angles C4'-P-C4' energy: -28.566
flat angles P-C4'-P energy: -20.545
tors. eta vs tors. theta energy: -49.359
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: 4, replica: 5
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -541.696960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.696960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.010424 (E_RNA)
where:
Base-Base interactions energy: -389.121
where: short stacking energy: -146.443
Base-Backbone interact. energy: 0.008
local terms energy: -152.897632
where:
bonds (distance) C4'-P energy: -21.201
bonds (distance) P-C4' energy: -34.312
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -22.481
tors. eta vs tors. theta energy: -45.625
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: 10
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -542.226135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.226135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.397693 (E_RNA)
where:
Base-Base interactions energy: -396.526
where: short stacking energy: -154.917
Base-Backbone interact. energy: -0.201
local terms energy: -146.575447
where:
bonds (distance) C4'-P energy: -26.231
bonds (distance) P-C4' energy: -27.150
flat angles C4'-P-C4' energy: -30.761
flat angles P-C4'-P energy: -15.305
tors. eta vs tors. theta energy: -47.128
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -525.457099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.457099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.852524 (E_RNA)
where:
Base-Base interactions energy: -388.447
where: short stacking energy: -155.287
Base-Backbone interact. energy: -0.414
local terms energy: -136.990728
where:
bonds (distance) C4'-P energy: -21.189
bonds (distance) P-C4' energy: -20.140
flat angles C4'-P-C4' energy: -27.501
flat angles P-C4'-P energy: -19.985
tors. eta vs tors. theta energy: -48.176
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: 7, replica: 3
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -478.641162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.641162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.836169 (E_RNA)
where:
Base-Base interactions energy: -351.815
where: short stacking energy: -136.132
Base-Backbone interact. energy: -0.670
local terms energy: -128.629848
where:
bonds (distance) C4'-P energy: -24.640
bonds (distance) P-C4' energy: -20.548
flat angles C4'-P-C4' energy: -29.265
flat angles P-C4'-P energy: -16.931
tors. eta vs tors. theta energy: -37.246
Dist. restrs. and SS energy: 2.195 (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: 8
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -467.560504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.560504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.563315 (E_RNA)
where:
Base-Base interactions energy: -338.872
where: short stacking energy: -132.112
Base-Backbone interact. energy: 0.884
local terms energy: -130.575568
where:
bonds (distance) C4'-P energy: -23.902
bonds (distance) P-C4' energy: -26.131
flat angles C4'-P-C4' energy: -24.697
flat angles P-C4'-P energy: -18.709
tors. eta vs tors. theta energy: -37.137
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -442.059797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.059797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.640065 (E_RNA)
where:
Base-Base interactions energy: -340.836
where: short stacking energy: -126.726
Base-Backbone interact. energy: 1.407
local terms energy: -103.211059
where:
bonds (distance) C4'-P energy: -14.886
bonds (distance) P-C4' energy: -21.699
flat angles C4'-P-C4' energy: -18.479
flat angles P-C4'-P energy: -15.374
tors. eta vs tors. theta energy: -32.773
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: 10, replica: 6
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -428.668834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.668834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.903013 (E_RNA)
where:
Base-Base interactions energy: -319.534
where: short stacking energy: -114.329
Base-Backbone interact. energy: 2.335
local terms energy: -113.704299
where:
bonds (distance) C4'-P energy: -16.736
bonds (distance) P-C4' energy: -18.294
flat angles C4'-P-C4' energy: -27.387
flat angles P-C4'-P energy: -22.482
tors. eta vs tors. theta energy: -28.805
Dist. restrs. and SS energy: 2.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -579.444954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.444954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.725803 (E_RNA)
where:
Base-Base interactions energy: -413.075
where: short stacking energy: -169.834
Base-Backbone interact. energy: -0.281
local terms energy: -166.417061
where:
bonds (distance) C4'-P energy: -29.663
bonds (distance) P-C4' energy: -27.000
flat angles C4'-P-C4' energy: -32.812
flat angles P-C4'-P energy: -25.834
tors. eta vs tors. theta energy: -51.108
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -569.865674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.865674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.277225 (E_RNA)
where:
Base-Base interactions energy: -394.532
where: short stacking energy: -157.145
Base-Backbone interact. energy: -0.411
local terms energy: -175.334503
where:
bonds (distance) C4'-P energy: -32.204
bonds (distance) P-C4' energy: -34.657
flat angles C4'-P-C4' energy: -33.442
flat angles P-C4'-P energy: -25.851
tors. eta vs tors. theta energy: -49.181
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -559.753216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.753216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.956592 (E_RNA)
where:
Base-Base interactions energy: -393.806
where: short stacking energy: -152.895
Base-Backbone interact. energy: -0.016
local terms energy: -166.134316
where:
bonds (distance) C4'-P energy: -28.378
bonds (distance) P-C4' energy: -34.861
flat angles C4'-P-C4' energy: -29.107
flat angles P-C4'-P energy: -25.810
tors. eta vs tors. theta energy: -47.978
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -535.025349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.025349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.305493 (E_RNA)
where:
Base-Base interactions energy: -388.503
where: short stacking energy: -155.927
Base-Backbone interact. energy: -0.010
local terms energy: -147.032525
where:
bonds (distance) C4'-P energy: -20.831
bonds (distance) P-C4' energy: -31.381
flat angles C4'-P-C4' energy: -25.346
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -45.582
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -540.320687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.320687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.255693 (E_RNA)
where:
Base-Base interactions energy: -388.145
where: short stacking energy: -149.189
Base-Backbone interact. energy: -0.757
local terms energy: -152.942133
where:
bonds (distance) C4'-P energy: -26.012
bonds (distance) P-C4' energy: -25.648
flat angles C4'-P-C4' energy: -31.282
flat angles P-C4'-P energy: -26.414
tors. eta vs tors. theta energy: -43.586
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -528.615516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.615516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.853709 (E_RNA)
where:
Base-Base interactions energy: -380.779
where: short stacking energy: -149.785
Base-Backbone interact. energy: -0.355
local terms energy: -147.720466
where:
bonds (distance) C4'-P energy: -29.597
bonds (distance) P-C4' energy: -24.816
flat angles C4'-P-C4' energy: -31.006
flat angles P-C4'-P energy: -16.386
tors. eta vs tors. theta energy: -45.916
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: 7, replica: 3
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -478.721043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.721043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.733313 (E_RNA)
where:
Base-Base interactions energy: -344.357
where: short stacking energy: -130.028
Base-Backbone interact. energy: -1.149
local terms energy: -135.379866
where:
bonds (distance) C4'-P energy: -22.845
bonds (distance) P-C4' energy: -24.036
flat angles C4'-P-C4' energy: -27.222
flat angles P-C4'-P energy: -22.691
tors. eta vs tors. theta energy: -38.587
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -458.499679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.499679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.185992 (E_RNA)
where:
Base-Base interactions energy: -337.340
where: short stacking energy: -122.905
Base-Backbone interact. energy: 1.190
local terms energy: -123.036242
where:
bonds (distance) C4'-P energy: -19.976
bonds (distance) P-C4' energy: -27.374
flat angles C4'-P-C4' energy: -24.000
flat angles P-C4'-P energy: -18.260
tors. eta vs tors. theta energy: -33.426
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: 9, replica: 8
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -449.647217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.647217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.636258 (E_RNA)
where:
Base-Base interactions energy: -333.875
where: short stacking energy: -132.414
Base-Backbone interact. energy: 1.193
local terms energy: -119.955026
where:
bonds (distance) C4'-P energy: -24.954
bonds (distance) P-C4' energy: -17.233
flat angles C4'-P-C4' energy: -27.114
flat angles P-C4'-P energy: -19.321
tors. eta vs tors. theta energy: -31.333
Dist. restrs. and SS energy: 2.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -417.348521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.348521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.752951 (E_RNA)
where:
Base-Base interactions energy: -309.872
where: short stacking energy: -115.644
Base-Backbone interact. energy: -0.835
local terms energy: -109.046029
where:
bonds (distance) C4'-P energy: -17.211
bonds (distance) P-C4' energy: -16.642
flat angles C4'-P-C4' energy: -20.144
flat angles P-C4'-P energy: -19.374
tors. eta vs tors. theta energy: -35.675
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: 1, replica: 2
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -568.765171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.765171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.176547 (E_RNA)
where:
Base-Base interactions energy: -404.145
where: short stacking energy: -167.297
Base-Backbone interact. energy: -0.002
local terms energy: -165.029324
where:
bonds (distance) C4'-P energy: -27.397
bonds (distance) P-C4' energy: -27.025
flat angles C4'-P-C4' energy: -33.063
flat angles P-C4'-P energy: -26.619
tors. eta vs tors. theta energy: -50.925
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: 66
Temperature: 0.950000
Total energy: -568.635933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.635933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.391777 (E_RNA)
where:
Base-Base interactions energy: -407.498
where: short stacking energy: -168.171
Base-Backbone interact. energy: -0.250
local terms energy: -161.712521
where:
bonds (distance) C4'-P energy: -26.693
bonds (distance) P-C4' energy: -30.398
flat angles C4'-P-C4' energy: -30.556
flat angles P-C4'-P energy: -22.925
tors. eta vs tors. theta energy: -51.140
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -551.983623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.983623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.847251 (E_RNA)
where:
Base-Base interactions energy: -398.663
where: short stacking energy: -155.240
Base-Backbone interact. energy: -0.336
local terms energy: -153.848700
where:
bonds (distance) C4'-P energy: -25.135
bonds (distance) P-C4' energy: -29.132
flat angles C4'-P-C4' energy: -28.999
flat angles P-C4'-P energy: -24.569
tors. eta vs tors. theta energy: -46.014
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -543.144012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.144012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.358893 (E_RNA)
where:
Base-Base interactions energy: -393.165
where: short stacking energy: -155.608
Base-Backbone interact. energy: -0.239
local terms energy: -149.954855
where:
bonds (distance) C4'-P energy: -28.297
bonds (distance) P-C4' energy: -27.876
flat angles C4'-P-C4' energy: -27.398
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -44.984
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: 10
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -544.198084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.198084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.759894 (E_RNA)
where:
Base-Base interactions energy: -393.719
where: short stacking energy: -159.252
Base-Backbone interact. energy: -0.004
local terms energy: -151.036938
where:
bonds (distance) C4'-P energy: -27.767
bonds (distance) P-C4' energy: -29.842
flat angles C4'-P-C4' energy: -26.327
flat angles P-C4'-P energy: -17.050
tors. eta vs tors. theta energy: -50.051
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: 7
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -525.232191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.232191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.053535 (E_RNA)
where:
Base-Base interactions energy: -386.619
where: short stacking energy: -155.596
Base-Backbone interact. energy: -0.692
local terms energy: -138.742533
where:
bonds (distance) C4'-P energy: -27.228
bonds (distance) P-C4' energy: -19.920
flat angles C4'-P-C4' energy: -27.023
flat angles P-C4'-P energy: -18.631
tors. eta vs tors. theta energy: -45.941
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -468.796969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.796969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.905975 (E_RNA)
where:
Base-Base interactions energy: -337.195
where: short stacking energy: -127.892
Base-Backbone interact. energy: -0.399
local terms energy: -134.311821
where:
bonds (distance) C4'-P energy: -21.991
bonds (distance) P-C4' energy: -25.059
flat angles C4'-P-C4' energy: -27.892
flat angles P-C4'-P energy: -21.728
tors. eta vs tors. theta energy: -37.642
Dist. restrs. and SS energy: 3.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -452.830443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.830443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.463171 (E_RNA)
where:
Base-Base interactions energy: -335.322
where: short stacking energy: -119.704
Base-Backbone interact. energy: 0.801
local terms energy: -120.941768
where:
bonds (distance) C4'-P energy: -22.514
bonds (distance) P-C4' energy: -17.356
flat angles C4'-P-C4' energy: -27.269
flat angles P-C4'-P energy: -16.435
tors. eta vs tors. theta energy: -37.368
Dist. restrs. and SS energy: 2.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -449.968244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.968244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.831234 (E_RNA)
where:
Base-Base interactions energy: -331.803
where: short stacking energy: -132.506
Base-Backbone interact. energy: -0.037
local terms energy: -120.991370
where:
bonds (distance) C4'-P energy: -20.234
bonds (distance) P-C4' energy: -29.762
flat angles C4'-P-C4' energy: -22.813
flat angles P-C4'-P energy: -14.510
tors. eta vs tors. theta energy: -33.673
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: 10, replica: 6
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -431.098918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.098918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.773687 (E_RNA)
where:
Base-Base interactions energy: -315.672
where: short stacking energy: -119.317
Base-Backbone interact. energy: -0.123
local terms energy: -117.978833
where:
bonds (distance) C4'-P energy: -24.723
bonds (distance) P-C4' energy: -28.988
flat angles C4'-P-C4' energy: -25.728
flat angles P-C4'-P energy: -5.362
tors. eta vs tors. theta energy: -33.177
Dist. restrs. and SS energy: 2.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -570.137052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.137052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.260820 (E_RNA)
where:
Base-Base interactions energy: -398.775
where: short stacking energy: -157.042
Base-Backbone interact. energy: -0.367
local terms energy: -171.119425
where:
bonds (distance) C4'-P energy: -22.657
bonds (distance) P-C4' energy: -34.081
flat angles C4'-P-C4' energy: -35.039
flat angles P-C4'-P energy: -27.373
tors. eta vs tors. theta energy: -51.970
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: 1
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -561.014379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.014379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.066368 (E_RNA)
where:
Base-Base interactions energy: -407.203
where: short stacking energy: -163.151
Base-Backbone interact. energy: -0.011
local terms energy: -153.852920
where:
bonds (distance) C4'-P energy: -22.007
bonds (distance) P-C4' energy: -29.540
flat angles C4'-P-C4' energy: -32.349
flat angles P-C4'-P energy: -24.385
tors. eta vs tors. theta energy: -45.572
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: 3, replica: 4
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -561.565565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.565565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.797572 (E_RNA)
where:
Base-Base interactions energy: -401.669
where: short stacking energy: -153.108
Base-Backbone interact. energy: -0.005
local terms energy: -160.123496
where:
bonds (distance) C4'-P energy: -30.490
bonds (distance) P-C4' energy: -20.489
flat angles C4'-P-C4' energy: -32.905
flat angles P-C4'-P energy: -26.441
tors. eta vs tors. theta energy: -49.798
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -550.127064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.127064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.529932 (E_RNA)
where:
Base-Base interactions energy: -401.800
where: short stacking energy: -163.843
Base-Backbone interact. energy: -0.010
local terms energy: -149.549926
where:
bonds (distance) C4'-P energy: -22.458
bonds (distance) P-C4' energy: -20.495
flat angles C4'-P-C4' energy: -31.676
flat angles P-C4'-P energy: -25.009
tors. eta vs tors. theta energy: -49.912
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -557.534649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.534649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.065070 (E_RNA)
where:
Base-Base interactions energy: -401.376
where: short stacking energy: -161.424
Base-Backbone interact. energy: -0.251
local terms energy: -156.437411
where:
bonds (distance) C4'-P energy: -23.768
bonds (distance) P-C4' energy: -25.546
flat angles C4'-P-C4' energy: -30.951
flat angles P-C4'-P energy: -27.055
tors. eta vs tors. theta energy: -49.117
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: 7
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -527.759596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.759596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.572249 (E_RNA)
where:
Base-Base interactions energy: -378.642
where: short stacking energy: -145.963
Base-Backbone interact. energy: 0.413
local terms energy: -150.343100
where:
bonds (distance) C4'-P energy: -27.344
bonds (distance) P-C4' energy: -30.761
flat angles C4'-P-C4' energy: -26.724
flat angles P-C4'-P energy: -21.484
tors. eta vs tors. theta energy: -44.030
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -464.651548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.651548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.783012 (E_RNA)
where:
Base-Base interactions energy: -335.756
where: short stacking energy: -120.168
Base-Backbone interact. energy: -0.662
local terms energy: -131.365299
where:
bonds (distance) C4'-P energy: -25.743
bonds (distance) P-C4' energy: -21.661
flat angles C4'-P-C4' energy: -27.394
flat angles P-C4'-P energy: -21.958
tors. eta vs tors. theta energy: -34.610
Dist. restrs. and SS energy: 3.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -463.535088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.535088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.360359 (E_RNA)
where:
Base-Base interactions energy: -340.036
where: short stacking energy: -124.659
Base-Backbone interact. energy: 1.463
local terms energy: -126.787091
where:
bonds (distance) C4'-P energy: -24.720
bonds (distance) P-C4' energy: -29.225
flat angles C4'-P-C4' energy: -23.828
flat angles P-C4'-P energy: -18.023
tors. eta vs tors. theta energy: -30.992
Dist. restrs. and SS energy: 1.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -433.292572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.292572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.981065 (E_RNA)
where:
Base-Base interactions energy: -318.290
where: short stacking energy: -120.073
Base-Backbone interact. energy: -1.632
local terms energy: -116.058699
where:
bonds (distance) C4'-P energy: -16.969
bonds (distance) P-C4' energy: -22.984
flat angles C4'-P-C4' energy: -28.082
flat angles P-C4'-P energy: -13.102
tors. eta vs tors. theta energy: -34.922
Dist. restrs. and SS energy: 2.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -463.201199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.201199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.940045 (E_RNA)
where:
Base-Base interactions energy: -338.767
where: short stacking energy: -133.139
Base-Backbone interact. energy: -0.932
local terms energy: -126.241267
where:
bonds (distance) C4'-P energy: -16.191
bonds (distance) P-C4' energy: -28.567
flat angles C4'-P-C4' energy: -29.580
flat angles P-C4'-P energy: -16.899
tors. eta vs tors. theta energy: -35.004
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: 1, replica: 2
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -572.451751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.451751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.689063 (E_RNA)
where:
Base-Base interactions energy: -411.655
where: short stacking energy: -163.579
Base-Backbone interact. energy: -0.000
local terms energy: -161.034038
where:
bonds (distance) C4'-P energy: -27.912
bonds (distance) P-C4' energy: -30.238
flat angles C4'-P-C4' energy: -31.904
flat angles P-C4'-P energy: -20.863
tors. eta vs tors. theta energy: -50.117
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -572.133002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.133002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.278427 (E_RNA)
where:
Base-Base interactions energy: -402.826
where: short stacking energy: -161.720
Base-Backbone interact. energy: -0.014
local terms energy: -169.438106
where:
bonds (distance) C4'-P energy: -29.861
bonds (distance) P-C4' energy: -30.470
flat angles C4'-P-C4' energy: -32.510
flat angles P-C4'-P energy: -27.097
tors. eta vs tors. theta energy: -49.499
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: 4
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -557.187066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.187066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.310843 (E_RNA)
where:
Base-Base interactions energy: -402.876
where: short stacking energy: -163.985
Base-Backbone interact. energy: -0.008
local terms energy: -154.427008
where:
bonds (distance) C4'-P energy: -25.761
bonds (distance) P-C4' energy: -27.879
flat angles C4'-P-C4' energy: -27.580
flat angles P-C4'-P energy: -26.127
tors. eta vs tors. theta energy: -47.080
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: 10
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -550.709103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.709103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.091226 (E_RNA)
where:
Base-Base interactions energy: -389.721
where: short stacking energy: -154.947
Base-Backbone interact. energy: -0.602
local terms energy: -160.767368
where:
bonds (distance) C4'-P energy: -29.917
bonds (distance) P-C4' energy: -29.567
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -21.517
tors. eta vs tors. theta energy: -47.755
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -539.769531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.769531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.466350 (E_RNA)
where:
Base-Base interactions energy: -391.609
where: short stacking energy: -149.417
Base-Backbone interact. energy: -0.772
local terms energy: -148.084617
where:
bonds (distance) C4'-P energy: -27.654
bonds (distance) P-C4' energy: -27.511
flat angles C4'-P-C4' energy: -30.501
flat angles P-C4'-P energy: -17.109
tors. eta vs tors. theta energy: -45.310
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -517.718821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.718821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.837779 (E_RNA)
where:
Base-Base interactions energy: -383.896
where: short stacking energy: -140.295
Base-Backbone interact. energy: -0.005
local terms energy: -133.936760
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -17.164
flat angles C4'-P-C4' energy: -29.175
flat angles P-C4'-P energy: -18.313
tors. eta vs tors. theta energy: -44.183
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: 7, replica: 9
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -466.123691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.123691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.504933 (E_RNA)
where:
Base-Base interactions energy: -332.455
where: short stacking energy: -129.826
Base-Backbone interact. energy: -0.513
local terms energy: -135.536942
where:
bonds (distance) C4'-P energy: -18.381
bonds (distance) P-C4' energy: -22.863
flat angles C4'-P-C4' energy: -32.501
flat angles P-C4'-P energy: -23.295
tors. eta vs tors. theta energy: -38.497
Dist. restrs. and SS energy: 2.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -445.463589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.463589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.063012 (E_RNA)
where:
Base-Base interactions energy: -314.533
where: short stacking energy: -124.502
Base-Backbone interact. energy: -0.057
local terms energy: -134.472274
where:
bonds (distance) C4'-P energy: -26.704
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -23.547
flat angles P-C4'-P energy: -22.515
tors. eta vs tors. theta energy: -35.528
Dist. restrs. and SS energy: 3.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -451.309980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.309980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.478167 (E_RNA)
where:
Base-Base interactions energy: -336.758
where: short stacking energy: -132.040
Base-Backbone interact. energy: 4.085
local terms energy: -120.805371
where:
bonds (distance) C4'-P energy: -16.835
bonds (distance) P-C4' energy: -17.982
flat angles C4'-P-C4' energy: -31.895
flat angles P-C4'-P energy: -16.501
tors. eta vs tors. theta energy: -37.591
Dist. restrs. and SS energy: 2.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -441.574988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.574988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.617485 (E_RNA)
where:
Base-Base interactions energy: -315.368
where: short stacking energy: -124.496
Base-Backbone interact. energy: 0.982
local terms energy: -131.231505
where:
bonds (distance) C4'-P energy: -25.120
bonds (distance) P-C4' energy: -32.925
flat angles C4'-P-C4' energy: -23.148
flat angles P-C4'-P energy: -13.817
tors. eta vs tors. theta energy: -36.222
Dist. restrs. and SS energy: 4.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -564.638060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.638060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.761683 (E_RNA)
where:
Base-Base interactions energy: -398.726
where: short stacking energy: -159.323
Base-Backbone interact. energy: -0.001
local terms energy: -166.034709
where:
bonds (distance) C4'-P energy: -28.038
bonds (distance) P-C4' energy: -28.516
flat angles C4'-P-C4' energy: -35.026
flat angles P-C4'-P energy: -26.082
tors. eta vs tors. theta energy: -48.372
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: 1
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -573.368541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.368541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.510300 (E_RNA)
where:
Base-Base interactions energy: -410.073
where: short stacking energy: -163.679
Base-Backbone interact. energy: -0.218
local terms energy: -163.218889
where:
bonds (distance) C4'-P energy: -25.717
bonds (distance) P-C4' energy: -29.698
flat angles C4'-P-C4' energy: -33.875
flat angles P-C4'-P energy: -22.839
tors. eta vs tors. theta energy: -51.090
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: 3, replica: 4
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -551.186191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.186191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.847425 (E_RNA)
where:
Base-Base interactions energy: -398.349
where: short stacking energy: -157.992
Base-Backbone interact. energy: -0.419
local terms energy: -153.079861
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -29.517
flat angles C4'-P-C4' energy: -28.059
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -48.923
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: 4, replica: 10
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -556.450646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.450646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.504402 (E_RNA)
where:
Base-Base interactions energy: -405.915
where: short stacking energy: -158.722
Base-Backbone interact. energy: -0.004
local terms energy: -151.947643
where:
bonds (distance) C4'-P energy: -18.472
bonds (distance) P-C4' energy: -27.503
flat angles C4'-P-C4' energy: -30.818
flat angles P-C4'-P energy: -26.142
tors. eta vs tors. theta energy: -49.013
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -539.300969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.300969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.471501 (E_RNA)
where:
Base-Base interactions energy: -391.191
where: short stacking energy: -152.373
Base-Backbone interact. energy: -0.020
local terms energy: -148.969261
where:
bonds (distance) C4'-P energy: -21.578
bonds (distance) P-C4' energy: -33.440
flat angles C4'-P-C4' energy: -27.051
flat angles P-C4'-P energy: -21.986
tors. eta vs tors. theta energy: -44.915
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -529.072932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.072932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.353029 (E_RNA)
where:
Base-Base interactions energy: -381.859
where: short stacking energy: -151.109
Base-Backbone interact. energy: -0.712
local terms energy: -147.152247
where:
bonds (distance) C4'-P energy: -26.017
bonds (distance) P-C4' energy: -28.053
flat angles C4'-P-C4' energy: -25.846
flat angles P-C4'-P energy: -21.793
tors. eta vs tors. theta energy: -45.444
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -450.613279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.613279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.459214 (E_RNA)
where:
Base-Base interactions energy: -326.329
where: short stacking energy: -123.933
Base-Backbone interact. energy: -0.205
local terms energy: -125.925010
where:
bonds (distance) C4'-P energy: -14.388
bonds (distance) P-C4' energy: -30.397
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -18.640
tors. eta vs tors. theta energy: -32.558
Dist. restrs. and SS energy: 1.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -447.308435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.308435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.134346 (E_RNA)
where:
Base-Base interactions energy: -325.961
where: short stacking energy: -113.478
Base-Backbone interact. energy: 0.353
local terms energy: -122.526169
where:
bonds (distance) C4'-P energy: -24.756
bonds (distance) P-C4' energy: -25.605
flat angles C4'-P-C4' energy: -25.202
flat angles P-C4'-P energy: -18.530
tors. eta vs tors. theta energy: -28.434
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -449.815005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.815005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.101175 (E_RNA)
where:
Base-Base interactions energy: -343.694
where: short stacking energy: -129.624
Base-Backbone interact. energy: 0.797
local terms energy: -109.204463
where:
bonds (distance) C4'-P energy: -23.310
bonds (distance) P-C4' energy: -18.184
flat angles C4'-P-C4' energy: -19.656
flat angles P-C4'-P energy: -16.032
tors. eta vs tors. theta energy: -32.023
Dist. restrs. and SS energy: 2.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -441.393805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.393805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.095465 (E_RNA)
where:
Base-Base interactions energy: -328.925
where: short stacking energy: -121.604
Base-Backbone interact. energy: -0.083
local terms energy: -115.086699
where:
bonds (distance) C4'-P energy: -17.238
bonds (distance) P-C4' energy: -19.503
flat angles C4'-P-C4' energy: -26.954
flat angles P-C4'-P energy: -20.359
tors. eta vs tors. theta energy: -31.033
Dist. restrs. and SS energy: 2.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -572.418301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.418301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.649850 (E_RNA)
where:
Base-Base interactions energy: -403.931
where: short stacking energy: -165.156
Base-Backbone interact. energy: -0.017
local terms energy: -168.702063
where:
bonds (distance) C4'-P energy: -29.758
bonds (distance) P-C4' energy: -34.025
flat angles C4'-P-C4' energy: -31.361
flat angles P-C4'-P energy: -26.810
tors. eta vs tors. theta energy: -46.748
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: 2
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -569.705055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.705055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.972948 (E_RNA)
where:
Base-Base interactions energy: -408.456
where: short stacking energy: -161.070
Base-Backbone interact. energy: -0.158
local terms energy: -161.358828
where:
bonds (distance) C4'-P energy: -26.670
bonds (distance) P-C4' energy: -30.509
flat angles C4'-P-C4' energy: -29.320
flat angles P-C4'-P energy: -24.585
tors. eta vs tors. theta energy: -50.275
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: 10
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -560.903672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.903672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.960159 (E_RNA)
where:
Base-Base interactions energy: -400.218
where: short stacking energy: -159.546
Base-Backbone interact. energy: -0.043
local terms energy: -161.070142
where:
bonds (distance) C4'-P energy: -28.706
bonds (distance) P-C4' energy: -27.784
flat angles C4'-P-C4' energy: -32.189
flat angles P-C4'-P energy: -22.759
tors. eta vs tors. theta energy: -49.633
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -545.972811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.972811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.269763 (E_RNA)
where:
Base-Base interactions energy: -390.978
where: short stacking energy: -157.196
Base-Backbone interact. energy: -0.013
local terms energy: -155.279074
where:
bonds (distance) C4'-P energy: -30.507
bonds (distance) P-C4' energy: -25.417
flat angles C4'-P-C4' energy: -28.269
flat angles P-C4'-P energy: -24.326
tors. eta vs tors. theta energy: -46.760
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -544.550668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.550668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.996029 (E_RNA)
where:
Base-Base interactions energy: -386.804
where: short stacking energy: -154.697
Base-Backbone interact. energy: -0.012
local terms energy: -158.179742
where:
bonds (distance) C4'-P energy: -32.854
bonds (distance) P-C4' energy: -23.717
flat angles C4'-P-C4' energy: -31.721
flat angles P-C4'-P energy: -22.286
tors. eta vs tors. theta energy: -47.602
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: 6, replica: 5
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -541.170610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.170610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.625539 (E_RNA)
where:
Base-Base interactions energy: -388.192
where: short stacking energy: -151.644
Base-Backbone interact. energy: -0.869
local terms energy: -152.564572
where:
bonds (distance) C4'-P energy: -33.303
bonds (distance) P-C4' energy: -23.958
flat angles C4'-P-C4' energy: -31.001
flat angles P-C4'-P energy: -17.436
tors. eta vs tors. theta energy: -46.866
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: 8
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -448.226584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.226584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.021144 (E_RNA)
where:
Base-Base interactions energy: -334.834
where: short stacking energy: -130.513
Base-Backbone interact. energy: 4.513
local terms energy: -119.700194
where:
bonds (distance) C4'-P energy: -20.849
bonds (distance) P-C4' energy: -21.448
flat angles C4'-P-C4' energy: -26.577
flat angles P-C4'-P energy: -19.438
tors. eta vs tors. theta energy: -31.389
Dist. restrs. and SS energy: 1.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -438.769633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.769633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.362665 (E_RNA)
where:
Base-Base interactions energy: -328.941
where: short stacking energy: -124.493
Base-Backbone interact. energy: 1.760
local terms energy: -113.181011
where:
bonds (distance) C4'-P energy: -21.406
bonds (distance) P-C4' energy: -10.768
flat angles C4'-P-C4' energy: -26.160
flat angles P-C4'-P energy: -21.726
tors. eta vs tors. theta energy: -33.121
Dist. restrs. and SS energy: 1.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -461.256624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.256624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.418494 (E_RNA)
where:
Base-Base interactions energy: -322.074
where: short stacking energy: -125.677
Base-Backbone interact. energy: 1.178
local terms energy: -143.522032
where:
bonds (distance) C4'-P energy: -24.891
bonds (distance) P-C4' energy: -32.407
flat angles C4'-P-C4' energy: -29.656
flat angles P-C4'-P energy: -16.218
tors. eta vs tors. theta energy: -40.351
Dist. restrs. and SS energy: 3.162 (S_DIST_RNA)
chem. 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: -452.469155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.469155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.944093 (E_RNA)
where:
Base-Base interactions energy: -332.718
where: short stacking energy: -121.125
Base-Backbone interact. energy: -0.124
local terms energy: -120.114977
where:
bonds (distance) C4'-P energy: -18.166
bonds (distance) P-C4' energy: -23.018
flat angles C4'-P-C4' energy: -23.525
flat angles P-C4'-P energy: -20.336
tors. eta vs tors. theta energy: -35.070
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: 1, replica: 1
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -570.770837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.770837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.097923 (E_RNA)
where:
Base-Base interactions energy: -407.949
where: short stacking energy: -159.045
Base-Backbone interact. energy: -0.001
local terms energy: -163.148163
where:
bonds (distance) C4'-P energy: -23.622
bonds (distance) P-C4' energy: -29.624
flat angles C4'-P-C4' energy: -35.226
flat angles P-C4'-P energy: -25.793
tors. eta vs tors. theta energy: -48.883
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -570.690585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.690585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.071716 (E_RNA)
where:
Base-Base interactions energy: -410.714
where: short stacking energy: -169.653
Base-Backbone interact. energy: -0.041
local terms energy: -160.316647
where:
bonds (distance) C4'-P energy: -32.197
bonds (distance) P-C4' energy: -24.687
flat angles C4'-P-C4' energy: -33.006
flat angles P-C4'-P energy: -20.866
tors. eta vs tors. theta energy: -49.560
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -560.344425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.344425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.725696 (E_RNA)
where:
Base-Base interactions energy: -401.461
where: short stacking energy: -162.287
Base-Backbone interact. energy: 0.324
local terms energy: -159.997888
where:
bonds (distance) C4'-P energy: -24.140
bonds (distance) P-C4' energy: -31.323
flat angles C4'-P-C4' energy: -33.170
flat angles P-C4'-P energy: -19.573
tors. eta vs tors. theta energy: -51.792
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -551.388401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.388401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.641513 (E_RNA)
where:
Base-Base interactions energy: -396.586
where: short stacking energy: -156.507
Base-Backbone interact. energy: -0.003
local terms energy: -155.052442
where:
bonds (distance) C4'-P energy: -22.066
bonds (distance) P-C4' energy: -27.656
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -24.180
tors. eta vs tors. theta energy: -48.079
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: 5, replica: 4
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -533.152230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.152230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.235208 (E_RNA)
where:
Base-Base interactions energy: -385.053
where: short stacking energy: -148.011
Base-Backbone interact. energy: -0.006
local terms energy: -148.176169
where:
bonds (distance) C4'-P energy: -25.485
bonds (distance) P-C4' energy: -26.714
flat angles C4'-P-C4' energy: -27.472
flat angles P-C4'-P energy: -20.322
tors. eta vs tors. theta energy: -48.183
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: 6, replica: 5
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -540.613526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.613526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.728813 (E_RNA)
where:
Base-Base interactions energy: -399.589
where: short stacking energy: -157.532
Base-Backbone interact. energy: -0.002
local terms energy: -141.137663
where:
bonds (distance) C4'-P energy: -26.527
bonds (distance) P-C4' energy: -20.446
flat angles C4'-P-C4' energy: -24.720
flat angles P-C4'-P energy: -23.836
tors. eta vs tors. theta energy: -45.610
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: 7, replica: 8
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -442.879655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.879655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.272213 (E_RNA)
where:
Base-Base interactions energy: -318.443
where: short stacking energy: -122.717
Base-Backbone interact. energy: 0.772
local terms energy: -130.601466
where:
bonds (distance) C4'-P energy: -31.510
bonds (distance) P-C4' energy: -31.240
flat angles C4'-P-C4' energy: -21.233
flat angles P-C4'-P energy: -12.555
tors. eta vs tors. theta energy: -34.064
Dist. restrs. and SS energy: 5.393 (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: 6
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -464.357319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.357319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.337515 (E_RNA)
where:
Base-Base interactions energy: -323.397
where: short stacking energy: -117.704
Base-Backbone interact. energy: 0.871
local terms energy: -143.170166
where:
bonds (distance) C4'-P energy: -23.733
bonds (distance) P-C4' energy: -36.451
flat angles C4'-P-C4' energy: -25.830
flat angles P-C4'-P energy: -24.247
tors. eta vs tors. theta energy: -32.909
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -437.709094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.709094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.310993 (E_RNA)
where:
Base-Base interactions energy: -313.345
where: short stacking energy: -114.567
Base-Backbone interact. energy: -0.516
local terms energy: -127.449845
where:
bonds (distance) C4'-P energy: -19.724
bonds (distance) P-C4' energy: -26.043
flat angles C4'-P-C4' energy: -29.376
flat angles P-C4'-P energy: -22.034
tors. eta vs tors. theta energy: -30.273
Dist. restrs. and SS energy: 3.602 (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: 3
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -432.240882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.240882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.462735 (E_RNA)
where:
Base-Base interactions energy: -321.797
where: short stacking energy: -108.497
Base-Backbone interact. energy: -0.136
local terms energy: -111.528875
where:
bonds (distance) C4'-P energy: -21.706
bonds (distance) P-C4' energy: -23.897
flat angles C4'-P-C4' energy: -20.272
flat angles P-C4'-P energy: -18.129
tors. eta vs tors. theta energy: -27.525
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: 2
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -574.564594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.564594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.839977 (E_RNA)
where:
Base-Base interactions energy: -407.294
where: short stacking energy: -164.049
Base-Backbone interact. energy: -0.001
local terms energy: -167.544636
where:
bonds (distance) C4'-P energy: -29.585
bonds (distance) P-C4' energy: -27.289
flat angles C4'-P-C4' energy: -33.884
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -52.438
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: 2, replica: 1
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -565.053412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.053412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.517649 (E_RNA)
where:
Base-Base interactions energy: -401.358
where: short stacking energy: -165.770
Base-Backbone interact. energy: -0.007
local terms energy: -164.152749
where:
bonds (distance) C4'-P energy: -28.636
bonds (distance) P-C4' energy: -28.533
flat angles C4'-P-C4' energy: -35.092
flat angles P-C4'-P energy: -22.908
tors. eta vs tors. theta energy: -48.984
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: 72
Temperature: 1.000000
Total energy: -562.691995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.691995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.894912 (E_RNA)
where:
Base-Base interactions energy: -403.553
where: short stacking energy: -161.981
Base-Backbone interact. energy: -0.028
local terms energy: -159.313009
where:
bonds (distance) C4'-P energy: -27.461
bonds (distance) P-C4' energy: -24.610
flat angles C4'-P-C4' energy: -33.259
flat angles P-C4'-P energy: -24.934
tors. eta vs tors. theta energy: -49.049
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -550.725937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.725937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.581531 (E_RNA)
where:
Base-Base interactions energy: -398.098
where: short stacking energy: -160.756
Base-Backbone interact. energy: -0.002
local terms energy: -153.574341
where:
bonds (distance) C4'-P energy: -18.995
bonds (distance) P-C4' energy: -29.323
flat angles C4'-P-C4' energy: -33.163
flat angles P-C4'-P energy: -24.963
tors. eta vs tors. theta energy: -47.129
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -537.739008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.739008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.929217 (E_RNA)
where:
Base-Base interactions energy: -393.706
where: short stacking energy: -153.528
Base-Backbone interact. energy: -0.002
local terms energy: -144.221355
where:
bonds (distance) C4'-P energy: -25.710
bonds (distance) P-C4' energy: -26.156
flat angles C4'-P-C4' energy: -24.000
flat angles P-C4'-P energy: -23.986
tors. eta vs tors. theta energy: -44.368
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: 4
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -536.188976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.188976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.252739 (E_RNA)
where:
Base-Base interactions energy: -395.377
where: short stacking energy: -158.374
Base-Backbone interact. energy: -0.017
local terms energy: -140.858369
where:
bonds (distance) C4'-P energy: -26.053
bonds (distance) P-C4' energy: -24.411
flat angles C4'-P-C4' energy: -23.930
flat angles P-C4'-P energy: -18.539
tors. eta vs tors. theta energy: -47.925
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: 7, replica: 6
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -472.860542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.860542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.788662 (E_RNA)
where:
Base-Base interactions energy: -348.950
where: short stacking energy: -136.741
Base-Backbone interact. energy: 3.926
local terms energy: -129.764748
where:
bonds (distance) C4'-P energy: -22.045
bonds (distance) P-C4' energy: -30.788
flat angles C4'-P-C4' energy: -22.255
flat angles P-C4'-P energy: -16.345
tors. eta vs tors. theta energy: -38.332
Dist. restrs. and SS energy: 1.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -435.370427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.370427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.815443 (E_RNA)
where:
Base-Base interactions energy: -321.421
where: short stacking energy: -116.649
Base-Backbone interact. energy: -0.659
local terms energy: -114.735087
where:
bonds (distance) C4'-P energy: -23.696
bonds (distance) P-C4' energy: -13.936
flat angles C4'-P-C4' energy: -25.775
flat angles P-C4'-P energy: -18.279
tors. eta vs tors. theta energy: -33.049
Dist. restrs. and SS energy: 1.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -461.190395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.190395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.217769 (E_RNA)
where:
Base-Base interactions energy: -339.942
where: short stacking energy: -134.962
Base-Backbone interact. energy: -0.553
local terms energy: -121.722304
where:
bonds (distance) C4'-P energy: -19.851
bonds (distance) P-C4' energy: -23.911
flat angles C4'-P-C4' energy: -26.540
flat angles P-C4'-P energy: -18.080
tors. eta vs tors. theta energy: -33.340
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: 10, replica: 9
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -432.193984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.193984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.174679 (E_RNA)
where:
Base-Base interactions energy: -319.799
where: short stacking energy: -119.937
Base-Backbone interact. energy: 0.813
local terms energy: -114.189213
where:
bonds (distance) C4'-P energy: -10.631
bonds (distance) P-C4' energy: -26.793
flat angles C4'-P-C4' energy: -28.534
flat angles P-C4'-P energy: -17.872
tors. eta vs tors. theta energy: -30.359
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -571.931115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.931115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.286392 (E_RNA)
where:
Base-Base interactions energy: -413.274
where: short stacking energy: -165.839
Base-Backbone interact. energy: -0.258
local terms energy: -158.754594
where:
bonds (distance) C4'-P energy: -25.109
bonds (distance) P-C4' energy: -24.242
flat angles C4'-P-C4' energy: -33.029
flat angles P-C4'-P energy: -26.509
tors. eta vs tors. theta energy: -49.865
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: 2, replica: 1
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -570.357108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.357108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.787108 (E_RNA)
where:
Base-Base interactions energy: -407.636
where: short stacking energy: -165.468
Base-Backbone interact. energy: -0.005
local terms energy: -163.145422
where:
bonds (distance) C4'-P energy: -30.088
bonds (distance) P-C4' energy: -25.654
flat angles C4'-P-C4' energy: -32.579
flat angles P-C4'-P energy: -24.009
tors. eta vs tors. theta energy: -50.814
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: 7
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -562.148780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.148780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.697948 (E_RNA)
where:
Base-Base interactions energy: -404.594
where: short stacking energy: -161.465
Base-Backbone interact. energy: -0.033
local terms energy: -158.071331
where:
bonds (distance) C4'-P energy: -22.011
bonds (distance) P-C4' energy: -28.585
flat angles C4'-P-C4' energy: -33.329
flat angles P-C4'-P energy: -24.178
tors. eta vs tors. theta energy: -49.969
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -543.608521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.608521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.832091 (E_RNA)
where:
Base-Base interactions energy: -391.904
where: short stacking energy: -155.254
Base-Backbone interact. energy: -0.007
local terms energy: -151.920985
where:
bonds (distance) C4'-P energy: -26.361
bonds (distance) P-C4' energy: -22.013
flat angles C4'-P-C4' energy: -30.838
flat angles P-C4'-P energy: -23.170
tors. eta vs tors. theta energy: -49.538
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: 10
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -549.242878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.242878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.501112 (E_RNA)
where:
Base-Base interactions energy: -389.123
where: short stacking energy: -157.230
Base-Backbone interact. energy: -0.016
local terms energy: -160.362817
where:
bonds (distance) C4'-P energy: -24.183
bonds (distance) P-C4' energy: -30.438
flat angles C4'-P-C4' energy: -33.079
flat angles P-C4'-P energy: -23.672
tors. eta vs tors. theta energy: -48.990
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: 4
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -536.949655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.949655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.384499 (E_RNA)
where:
Base-Base interactions energy: -387.681
where: short stacking energy: -155.563
Base-Backbone interact. energy: -0.006
local terms energy: -149.697266
where:
bonds (distance) C4'-P energy: -26.363
bonds (distance) P-C4' energy: -24.119
flat angles C4'-P-C4' energy: -26.997
flat angles P-C4'-P energy: -24.823
tors. eta vs tors. theta energy: -47.396
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: 6
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -474.937200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.937200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.394282 (E_RNA)
where:
Base-Base interactions energy: -354.641
where: short stacking energy: -138.248
Base-Backbone interact. energy: 6.134
local terms energy: -128.886990
where:
bonds (distance) C4'-P energy: -19.452
bonds (distance) P-C4' energy: -24.665
flat angles C4'-P-C4' energy: -26.534
flat angles P-C4'-P energy: -21.785
tors. eta vs tors. theta energy: -36.451
Dist. restrs. and SS energy: 2.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -452.445215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.445215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.177964 (E_RNA)
where:
Base-Base interactions energy: -324.671
where: short stacking energy: -124.435
Base-Backbone interact. energy: 0.001
local terms energy: -131.508604
where:
bonds (distance) C4'-P energy: -24.011
bonds (distance) P-C4' energy: -29.188
flat angles C4'-P-C4' energy: -26.776
flat angles P-C4'-P energy: -18.070
tors. eta vs tors. theta energy: -33.463
Dist. restrs. and SS energy: 3.733 (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: 8
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -451.146910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.146910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.463248 (E_RNA)
where:
Base-Base interactions energy: -319.848
where: short stacking energy: -114.208
Base-Backbone interact. energy: 0.273
local terms energy: -134.889017
where:
bonds (distance) C4'-P energy: -25.821
bonds (distance) P-C4' energy: -30.037
flat angles C4'-P-C4' energy: -26.084
flat angles P-C4'-P energy: -17.755
tors. eta vs tors. theta energy: -35.192
Dist. restrs. and SS energy: 3.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -439.159738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.159738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.981935 (E_RNA)
where:
Base-Base interactions energy: -321.563
where: short stacking energy: -115.983
Base-Backbone interact. energy: 0.314
local terms energy: -118.733052
where:
bonds (distance) C4'-P energy: -24.384
bonds (distance) P-C4' energy: -22.460
flat angles C4'-P-C4' energy: -22.667
flat angles P-C4'-P energy: -16.834
tors. eta vs tors. theta energy: -32.389
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: 1, replica: 1
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -569.373170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.373170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.855480 (E_RNA)
where:
Base-Base interactions energy: -408.166
where: short stacking energy: -166.383
Base-Backbone interact. energy: -0.001
local terms energy: -161.688325
where:
bonds (distance) C4'-P energy: -29.398
bonds (distance) P-C4' energy: -28.296
flat angles C4'-P-C4' energy: -28.981
flat angles P-C4'-P energy: -25.005
tors. eta vs tors. theta energy: -50.009
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -573.887594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.887594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.236857 (E_RNA)
where:
Base-Base interactions energy: -408.388
where: short stacking energy: -167.956
Base-Backbone interact. energy: -0.588
local terms energy: -165.260721
where:
bonds (distance) C4'-P energy: -30.480
bonds (distance) P-C4' energy: -25.687
flat angles C4'-P-C4' energy: -34.152
flat angles P-C4'-P energy: -23.994
tors. eta vs tors. theta energy: -50.947
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: 5
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -561.977321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.977321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.396135 (E_RNA)
where:
Base-Base interactions energy: -402.763
where: short stacking energy: -155.112
Base-Backbone interact. energy: -0.111
local terms energy: -159.521987
where:
bonds (distance) C4'-P energy: -26.541
bonds (distance) P-C4' energy: -26.047
flat angles C4'-P-C4' energy: -34.073
flat angles P-C4'-P energy: -26.872
tors. eta vs tors. theta energy: -45.989
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -549.075876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.075876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.780971 (E_RNA)
where:
Base-Base interactions energy: -392.835
where: short stacking energy: -161.123
Base-Backbone interact. energy: -0.200
local terms energy: -157.006606
where:
bonds (distance) C4'-P energy: -19.772
bonds (distance) P-C4' energy: -29.945
flat angles C4'-P-C4' energy: -33.757
flat angles P-C4'-P energy: -23.093
tors. eta vs tors. theta energy: -50.439
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -540.955564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.955564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.320005 (E_RNA)
where:
Base-Base interactions energy: -392.638
where: short stacking energy: -149.350
Base-Backbone interact. energy: -0.125
local terms energy: -149.235966
where:
bonds (distance) C4'-P energy: -21.966
bonds (distance) P-C4' energy: -28.087
flat angles C4'-P-C4' energy: -28.938
flat angles P-C4'-P energy: -21.567
tors. eta vs tors. theta energy: -48.679
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -533.566027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.566027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.228994 (E_RNA)
where:
Base-Base interactions energy: -388.272
where: short stacking energy: -154.023
Base-Backbone interact. energy: -0.010
local terms energy: -145.946839
where:
bonds (distance) C4'-P energy: -27.572
bonds (distance) P-C4' energy: -19.911
flat angles C4'-P-C4' energy: -30.052
flat angles P-C4'-P energy: -20.750
tors. eta vs tors. theta energy: -47.661
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -475.816418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.816418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.308934 (E_RNA)
where:
Base-Base interactions energy: -356.090
where: short stacking energy: -136.109
Base-Backbone interact. energy: -0.409
local terms energy: -122.809616
where:
bonds (distance) C4'-P energy: -17.016
bonds (distance) P-C4' energy: -26.012
flat angles C4'-P-C4' energy: -24.358
flat angles P-C4'-P energy: -19.905
tors. eta vs tors. theta energy: -35.518
Dist. restrs. and SS energy: 3.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -467.954633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.954633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.948450 (E_RNA)
where:
Base-Base interactions energy: -337.599
where: short stacking energy: -122.476
Base-Backbone interact. energy: 1.871
local terms energy: -134.220814
where:
bonds (distance) C4'-P energy: -25.298
bonds (distance) P-C4' energy: -28.342
flat angles C4'-P-C4' energy: -24.795
flat angles P-C4'-P energy: -20.140
tors. eta vs tors. theta energy: -35.646
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -429.066493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.066493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.796578 (E_RNA)
where:
Base-Base interactions energy: -305.961
where: short stacking energy: -118.440
Base-Backbone interact. energy: 0.910
local terms energy: -130.745834
where:
bonds (distance) C4'-P energy: -19.463
bonds (distance) P-C4' energy: -28.207
flat angles C4'-P-C4' energy: -30.286
flat angles P-C4'-P energy: -16.939
tors. eta vs tors. theta energy: -35.851
Dist. restrs. and SS energy: 6.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -431.892282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.892282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.459308 (E_RNA)
where:
Base-Base interactions energy: -303.180
where: short stacking energy: -115.152
Base-Backbone interact. energy: 1.231
local terms energy: -132.510517
where:
bonds (distance) C4'-P energy: -27.610
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -26.152
flat angles P-C4'-P energy: -17.397
tors. eta vs tors. theta energy: -32.346
Dist. restrs. and SS energy: 2.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -580.594036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.594036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.759137 (E_RNA)
where:
Base-Base interactions energy: -407.091
where: short stacking energy: -166.161
Base-Backbone interact. energy: -0.000
local terms energy: -173.667456
where:
bonds (distance) C4'-P energy: -31.244
bonds (distance) P-C4' energy: -30.689
flat angles C4'-P-C4' energy: -34.602
flat angles P-C4'-P energy: -24.699
tors. eta vs tors. theta energy: -52.433
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: 5
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -567.796502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.796502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.435906 (E_RNA)
where:
Base-Base interactions energy: -415.391
where: short stacking energy: -167.543
Base-Backbone interact. energy: -0.005
local terms energy: -154.720774
where:
bonds (distance) C4'-P energy: -21.582
bonds (distance) P-C4' energy: -18.142
flat angles C4'-P-C4' energy: -35.892
flat angles P-C4'-P energy: -27.165
tors. eta vs tors. theta energy: -51.940
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -556.465915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.465915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.873995 (E_RNA)
where:
Base-Base interactions energy: -399.104
where: short stacking energy: -156.195
Base-Backbone interact. energy: -0.007
local terms energy: -157.763349
where:
bonds (distance) C4'-P energy: -23.896
bonds (distance) P-C4' energy: -28.068
flat angles C4'-P-C4' energy: -33.335
flat angles P-C4'-P energy: -25.424
tors. eta vs tors. theta energy: -47.040
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: 4, replica: 7
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -555.098266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.098266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.171702 (E_RNA)
where:
Base-Base interactions energy: -406.018
where: short stacking energy: -159.639
Base-Backbone interact. energy: -0.007
local terms energy: -149.146376
where:
bonds (distance) C4'-P energy: -18.199
bonds (distance) P-C4' energy: -26.501
flat angles C4'-P-C4' energy: -29.500
flat angles P-C4'-P energy: -23.895
tors. eta vs tors. theta energy: -51.051
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: 4
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -542.982597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.982597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.390757 (E_RNA)
where:
Base-Base interactions energy: -391.011
where: short stacking energy: -156.846
Base-Backbone interact. energy: -0.008
local terms energy: -152.372087
where:
bonds (distance) C4'-P energy: -20.070
bonds (distance) P-C4' energy: -27.252
flat angles C4'-P-C4' energy: -33.635
flat angles P-C4'-P energy: -20.927
tors. eta vs tors. theta energy: -50.488
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: 6, replica: 10
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -537.496237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.496237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.237922 (E_RNA)
where:
Base-Base interactions energy: -394.125
where: short stacking energy: -159.864
Base-Backbone interact. energy: -0.298
local terms energy: -143.814529
where:
bonds (distance) C4'-P energy: -20.445
bonds (distance) P-C4' energy: -19.433
flat angles C4'-P-C4' energy: -33.772
flat angles P-C4'-P energy: -21.591
tors. eta vs tors. theta energy: -48.573
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: 7, replica: 6
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -478.426802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.426802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.275317 (E_RNA)
where:
Base-Base interactions energy: -358.385
where: short stacking energy: -143.476
Base-Backbone interact. energy: -0.218
local terms energy: -125.673003
where:
bonds (distance) C4'-P energy: -22.208
bonds (distance) P-C4' energy: -22.954
flat angles C4'-P-C4' energy: -22.264
flat angles P-C4'-P energy: -23.348
tors. eta vs tors. theta energy: -34.900
Dist. restrs. and SS energy: 5.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -466.491096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.491096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.230184 (E_RNA)
where:
Base-Base interactions energy: -329.857
where: short stacking energy: -122.782
Base-Backbone interact. energy: 1.559
local terms energy: -139.931836
where:
bonds (distance) C4'-P energy: -27.367
bonds (distance) P-C4' energy: -24.277
flat angles C4'-P-C4' energy: -30.283
flat angles P-C4'-P energy: -20.530
tors. eta vs tors. theta energy: -37.475
Dist. restrs. and SS energy: 1.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -441.692244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.692244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.172004 (E_RNA)
where:
Base-Base interactions energy: -322.650
where: short stacking energy: -122.177
Base-Backbone interact. energy: -0.272
local terms energy: -122.250352
where:
bonds (distance) C4'-P energy: -23.689
bonds (distance) P-C4' energy: -20.665
flat angles C4'-P-C4' energy: -27.266
flat angles P-C4'-P energy: -16.541
tors. eta vs tors. theta energy: -34.089
Dist. restrs. and SS energy: 3.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -432.198729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.198729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.072284 (E_RNA)
where:
Base-Base interactions energy: -316.533
where: short stacking energy: -117.234
Base-Backbone interact. energy: -0.040
local terms energy: -118.498647
where:
bonds (distance) C4'-P energy: -27.423
bonds (distance) P-C4' energy: -23.027
flat angles C4'-P-C4' energy: -23.368
flat angles P-C4'-P energy: -9.771
tors. eta vs tors. theta energy: -34.910
Dist. restrs. and SS energy: 2.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -567.148409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.148409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.312413 (E_RNA)
where:
Base-Base interactions energy: -401.892
where: short stacking energy: -159.141
Base-Backbone interact. energy: -0.007
local terms energy: -165.413030
where:
bonds (distance) C4'-P energy: -28.845
bonds (distance) P-C4' energy: -28.641
flat angles C4'-P-C4' energy: -28.948
flat angles P-C4'-P energy: -27.515
tors. eta vs tors. theta energy: -51.464
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: 5
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -556.796610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.796610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.067644 (E_RNA)
where:
Base-Base interactions energy: -410.591
where: short stacking energy: -161.517
Base-Backbone interact. energy: -0.279
local terms energy: -146.197766
where:
bonds (distance) C4'-P energy: -18.394
bonds (distance) P-C4' energy: -29.149
flat angles C4'-P-C4' energy: -30.144
flat angles P-C4'-P energy: -23.634
tors. eta vs tors. theta energy: -44.877
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -554.373401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.373401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.653427 (E_RNA)
where:
Base-Base interactions energy: -405.051
where: short stacking energy: -160.754
Base-Backbone interact. energy: -0.111
local terms energy: -149.491715
where:
bonds (distance) C4'-P energy: -26.798
bonds (distance) P-C4' energy: -27.418
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -21.954
tors. eta vs tors. theta energy: -43.874
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: 2
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -546.689563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.689563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.783277 (E_RNA)
where:
Base-Base interactions energy: -402.866
where: short stacking energy: -162.328
Base-Backbone interact. energy: -0.310
local terms energy: -143.607054
where:
bonds (distance) C4'-P energy: -23.382
bonds (distance) P-C4' energy: -21.995
flat angles C4'-P-C4' energy: -29.717
flat angles P-C4'-P energy: -19.802
tors. eta vs tors. theta energy: -48.710
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: 5, replica: 4
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -541.094877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.094877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.361146 (E_RNA)
where:
Base-Base interactions energy: -400.133
where: short stacking energy: -161.171
Base-Backbone interact. energy: -0.066
local terms energy: -141.161504
where:
bonds (distance) C4'-P energy: -19.473
bonds (distance) P-C4' energy: -24.726
flat angles C4'-P-C4' energy: -32.987
flat angles P-C4'-P energy: -16.311
tors. eta vs tors. theta energy: -47.665
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -546.062697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.062697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.397869 (E_RNA)
where:
Base-Base interactions energy: -389.317
where: short stacking energy: -159.196
Base-Backbone interact. energy: -0.015
local terms energy: -157.066299
where:
bonds (distance) C4'-P energy: -28.219
bonds (distance) P-C4' energy: -27.482
flat angles C4'-P-C4' energy: -33.226
flat angles P-C4'-P energy: -19.786
tors. eta vs tors. theta energy: -48.354
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -474.809765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.809765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.890369 (E_RNA)
where:
Base-Base interactions energy: -347.397
where: short stacking energy: -137.127
Base-Backbone interact. energy: -0.949
local terms energy: -128.543619
where:
bonds (distance) C4'-P energy: -20.470
bonds (distance) P-C4' energy: -23.550
flat angles C4'-P-C4' energy: -30.306
flat angles P-C4'-P energy: -16.852
tors. eta vs tors. theta energy: -37.366
Dist. restrs. and SS energy: 2.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -473.604652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.604652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.404973 (E_RNA)
where:
Base-Base interactions energy: -346.681
where: short stacking energy: -133.467
Base-Backbone interact. energy: -1.050
local terms energy: -127.674445
where:
bonds (distance) C4'-P energy: -19.055
bonds (distance) P-C4' energy: -26.494
flat angles C4'-P-C4' energy: -26.144
flat angles P-C4'-P energy: -19.202
tors. eta vs tors. theta energy: -36.779
Dist. restrs. and SS energy: 1.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -456.085340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.085340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.839526 (E_RNA)
where:
Base-Base interactions energy: -334.485
where: short stacking energy: -131.978
Base-Backbone interact. energy: -0.011
local terms energy: -125.343789
where:
bonds (distance) C4'-P energy: -22.283
bonds (distance) P-C4' energy: -23.794
flat angles C4'-P-C4' energy: -23.463
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -32.178
Dist. restrs. and SS energy: 3.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -444.651235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.651235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.548836 (E_RNA)
where:
Base-Base interactions energy: -326.255
where: short stacking energy: -127.632
Base-Backbone interact. energy: -0.055
local terms energy: -121.239010
where:
bonds (distance) C4'-P energy: -20.502
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -24.810
flat angles P-C4'-P energy: -15.466
tors. eta vs tors. theta energy: -33.779
Dist. restrs. and SS energy: 2.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -573.456906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.456906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.807686 (E_RNA)
where:
Base-Base interactions energy: -410.019
where: short stacking energy: -159.412
Base-Backbone interact. energy: -0.166
local terms energy: -163.638907
where:
bonds (distance) C4'-P energy: -27.077
bonds (distance) P-C4' energy: -26.619
flat angles C4'-P-C4' energy: -31.464
flat angles P-C4'-P energy: -26.586
tors. eta vs tors. theta energy: -51.892
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -562.275909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.275909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.696019 (E_RNA)
where:
Base-Base interactions energy: -403.029
where: short stacking energy: -166.069
Base-Backbone interact. energy: -0.071
local terms energy: -159.595854
where:
bonds (distance) C4'-P energy: -26.686
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -28.605
flat angles P-C4'-P energy: -24.193
tors. eta vs tors. theta energy: -49.789
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -562.613122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.613122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.161102 (E_RNA)
where:
Base-Base interactions energy: -403.358
where: short stacking energy: -162.595
Base-Backbone interact. energy: -0.081
local terms energy: -159.722175
where:
bonds (distance) C4'-P energy: -21.730
bonds (distance) P-C4' energy: -27.628
flat angles C4'-P-C4' energy: -34.332
flat angles P-C4'-P energy: -26.932
tors. eta vs tors. theta energy: -49.100
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -548.745147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.745147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.056705 (E_RNA)
where:
Base-Base interactions energy: -397.591
where: short stacking energy: -157.703
Base-Backbone interact. energy: -0.201
local terms energy: -151.264584
where:
bonds (distance) C4'-P energy: -23.354
bonds (distance) P-C4' energy: -25.417
flat angles C4'-P-C4' energy: -33.494
flat angles P-C4'-P energy: -21.598
tors. eta vs tors. theta energy: -47.401
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -538.820938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.820938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.145790 (E_RNA)
where:
Base-Base interactions energy: -388.970
where: short stacking energy: -156.907
Base-Backbone interact. energy: -0.002
local terms energy: -150.174032
where:
bonds (distance) C4'-P energy: -29.081
bonds (distance) P-C4' energy: -24.858
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -19.237
tors. eta vs tors. theta energy: -46.091
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: 6, replica: 10
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -533.176592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.176592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.796234 (E_RNA)
where:
Base-Base interactions energy: -390.284
where: short stacking energy: -156.779
Base-Backbone interact. energy: -0.840
local terms energy: -142.672867
where:
bonds (distance) C4'-P energy: -21.663
bonds (distance) P-C4' energy: -26.339
flat angles C4'-P-C4' energy: -30.389
flat angles P-C4'-P energy: -16.713
tors. eta vs tors. theta energy: -47.569
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -470.564183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.564183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.539311 (E_RNA)
where:
Base-Base interactions energy: -348.060
where: short stacking energy: -135.194
Base-Backbone interact. energy: -0.578
local terms energy: -123.900936
where:
bonds (distance) C4'-P energy: -23.693
bonds (distance) P-C4' energy: -13.494
flat angles C4'-P-C4' energy: -28.728
flat angles P-C4'-P energy: -21.293
tors. eta vs tors. theta energy: -36.693
Dist. restrs. and SS energy: 1.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -460.474814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.474814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.851995 (E_RNA)
where:
Base-Base interactions energy: -345.255
where: short stacking energy: -137.966
Base-Backbone interact. energy: 0.483
local terms energy: -118.080016
where:
bonds (distance) C4'-P energy: -19.648
bonds (distance) P-C4' energy: -20.967
flat angles C4'-P-C4' energy: -30.693
flat angles P-C4'-P energy: -11.920
tors. eta vs tors. theta energy: -34.851
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: 9, replica: 6
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -480.901114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.901114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.176552 (E_RNA)
where:
Base-Base interactions energy: -356.865
where: short stacking energy: -137.743
Base-Backbone interact. energy: -1.072
local terms energy: -123.239184
where:
bonds (distance) C4'-P energy: -19.053
bonds (distance) P-C4' energy: -15.727
flat angles C4'-P-C4' energy: -29.452
flat angles P-C4'-P energy: -22.386
tors. eta vs tors. theta energy: -36.621
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: 10, replica: 8
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -427.847534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.847534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.286106 (E_RNA)
where:
Base-Base interactions energy: -309.100
where: short stacking energy: -113.193
Base-Backbone interact. energy: -0.438
local terms energy: -124.747367
where:
bonds (distance) C4'-P energy: -18.647
bonds (distance) P-C4' energy: -24.945
flat angles C4'-P-C4' energy: -28.165
flat angles P-C4'-P energy: -17.996
tors. eta vs tors. theta energy: -34.995
Dist. restrs. and SS energy: 6.439 (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: 1
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -576.866986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.866986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.973301 (E_RNA)
where:
Base-Base interactions energy: -411.726
where: short stacking energy: -167.675
Base-Backbone interact. energy: -0.001
local terms energy: -165.246388
where:
bonds (distance) C4'-P energy: -30.008
bonds (distance) P-C4' energy: -31.631
flat angles C4'-P-C4' energy: -31.197
flat angles P-C4'-P energy: -24.928
tors. eta vs tors. theta energy: -47.482
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: 5
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -564.881635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.881635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.083720 (E_RNA)
where:
Base-Base interactions energy: -409.853
where: short stacking energy: -167.394
Base-Backbone interact. energy: -0.004
local terms energy: -155.227184
where:
bonds (distance) C4'-P energy: -27.997
bonds (distance) P-C4' energy: -26.351
flat angles C4'-P-C4' energy: -27.582
flat angles P-C4'-P energy: -23.515
tors. eta vs tors. theta energy: -49.782
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: 7
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -563.816480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.816480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.889400 (E_RNA)
where:
Base-Base interactions energy: -409.642
where: short stacking energy: -161.609
Base-Backbone interact. energy: -0.001
local terms energy: -154.555538
where:
bonds (distance) C4'-P energy: -19.315
bonds (distance) P-C4' energy: -26.386
flat angles C4'-P-C4' energy: -34.713
flat angles P-C4'-P energy: -26.191
tors. eta vs tors. theta energy: -47.950
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -555.768070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.768070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.148733 (E_RNA)
where:
Base-Base interactions energy: -396.058
where: short stacking energy: -155.495
Base-Backbone interact. energy: -0.455
local terms energy: -159.635650
where:
bonds (distance) C4'-P energy: -30.503
bonds (distance) P-C4' energy: -33.878
flat angles C4'-P-C4' energy: -29.279
flat angles P-C4'-P energy: -19.604
tors. eta vs tors. theta energy: -46.371
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: 5, replica: 10
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -537.911430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.911430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.201944 (E_RNA)
where:
Base-Base interactions energy: -387.476
where: short stacking energy: -151.248
Base-Backbone interact. energy: 0.566
local terms energy: -151.291173
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -27.130
flat angles C4'-P-C4' energy: -32.692
flat angles P-C4'-P energy: -17.739
tors. eta vs tors. theta energy: -48.282
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: 2
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -546.441373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.441373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.565386 (E_RNA)
where:
Base-Base interactions energy: -388.618
where: short stacking energy: -153.962
Base-Backbone interact. energy: -0.014
local terms energy: -159.450669
where:
bonds (distance) C4'-P energy: -30.094
bonds (distance) P-C4' energy: -30.703
flat angles C4'-P-C4' energy: -28.011
flat angles P-C4'-P energy: -21.321
tors. eta vs tors. theta energy: -49.322
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -484.595623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.595623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.195186 (E_RNA)
where:
Base-Base interactions energy: -352.178
where: short stacking energy: -135.908
Base-Backbone interact. energy: -0.421
local terms energy: -134.596579
where:
bonds (distance) C4'-P energy: -21.508
bonds (distance) P-C4' energy: -24.456
flat angles C4'-P-C4' energy: -26.133
flat angles P-C4'-P energy: -22.993
tors. eta vs tors. theta energy: -39.507
Dist. restrs. and SS energy: 2.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -453.512947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.512947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.889127 (E_RNA)
where:
Base-Base interactions energy: -341.591
where: short stacking energy: -130.973
Base-Backbone interact. energy: 2.254
local terms energy: -115.551907
where:
bonds (distance) C4'-P energy: -21.982
bonds (distance) P-C4' energy: -19.576
flat angles C4'-P-C4' energy: -22.974
flat angles P-C4'-P energy: -12.998
tors. eta vs tors. theta energy: -38.021
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -462.591896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.591896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.179411 (E_RNA)
where:
Base-Base interactions energy: -338.902
where: short stacking energy: -127.520
Base-Backbone interact. energy: -1.005
local terms energy: -124.272572
where:
bonds (distance) C4'-P energy: -16.722
bonds (distance) P-C4' energy: -23.760
flat angles C4'-P-C4' energy: -29.598
flat angles P-C4'-P energy: -19.046
tors. eta vs tors. theta energy: -35.146
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -440.254665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.254665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.640898 (E_RNA)
where:
Base-Base interactions energy: -333.905
where: short stacking energy: -131.817
Base-Backbone interact. energy: 3.570
local terms energy: -113.306186
where:
bonds (distance) C4'-P energy: -20.232
bonds (distance) P-C4' energy: -21.794
flat angles C4'-P-C4' energy: -23.365
flat angles P-C4'-P energy: -16.499
tors. eta vs tors. theta energy: -31.416
Dist. restrs. and SS energy: 3.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -574.903686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.903686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.160449 (E_RNA)
where:
Base-Base interactions energy: -412.344
where: short stacking energy: -165.847
Base-Backbone interact. energy: -0.003
local terms energy: -162.813819
where:
bonds (distance) C4'-P energy: -19.615
bonds (distance) P-C4' energy: -32.601
flat angles C4'-P-C4' energy: -33.690
flat angles P-C4'-P energy: -26.540
tors. eta vs tors. theta energy: -50.368
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: 5
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -572.724417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.724417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.008775 (E_RNA)
where:
Base-Base interactions energy: -407.441
where: short stacking energy: -164.921
Base-Backbone interact. energy: -0.003
local terms energy: -166.385620
where:
bonds (distance) C4'-P energy: -26.417
bonds (distance) P-C4' energy: -33.629
flat angles C4'-P-C4' energy: -33.177
flat angles P-C4'-P energy: -23.477
tors. eta vs tors. theta energy: -49.685
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -551.369875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.369875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.923672 (E_RNA)
where:
Base-Base interactions energy: -407.116
where: short stacking energy: -158.570
Base-Backbone interact. energy: -0.011
local terms energy: -146.733171
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -17.815
flat angles C4'-P-C4' energy: -32.284
flat angles P-C4'-P energy: -22.504
tors. eta vs tors. theta energy: -47.564
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -548.908980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.908980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.069985 (E_RNA)
where:
Base-Base interactions energy: -404.100
where: short stacking energy: -162.176
Base-Backbone interact. energy: -0.013
local terms energy: -144.957363
where:
bonds (distance) C4'-P energy: -26.724
bonds (distance) P-C4' energy: -23.557
flat angles C4'-P-C4' energy: -27.362
flat angles P-C4'-P energy: -19.529
tors. eta vs tors. theta energy: -47.785
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: 10
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -535.128163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.128163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.396167 (E_RNA)
where:
Base-Base interactions energy: -386.053
where: short stacking energy: -149.161
Base-Backbone interact. energy: -0.170
local terms energy: -149.174036
where:
bonds (distance) C4'-P energy: -27.220
bonds (distance) P-C4' energy: -23.925
flat angles C4'-P-C4' energy: -31.211
flat angles P-C4'-P energy: -23.743
tors. eta vs tors. theta energy: -43.075
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: 6, replica: 2
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -544.035457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.035457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.336526 (E_RNA)
where:
Base-Base interactions energy: -387.077
where: short stacking energy: -157.393
Base-Backbone interact. energy: -0.009
local terms energy: -157.250742
where:
bonds (distance) C4'-P energy: -23.084
bonds (distance) P-C4' energy: -28.932
flat angles C4'-P-C4' energy: -33.183
flat angles P-C4'-P energy: -21.973
tors. eta vs tors. theta energy: -50.080
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: 9
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -483.235508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.235508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.792576 (E_RNA)
where:
Base-Base interactions energy: -357.196
where: short stacking energy: -136.870
Base-Backbone interact. energy: -0.700
local terms energy: -132.027980
where:
bonds (distance) C4'-P energy: -21.594
bonds (distance) P-C4' energy: -21.640
flat angles C4'-P-C4' energy: -26.204
flat angles P-C4'-P energy: -22.421
tors. eta vs tors. theta energy: -40.169
Dist. restrs. and SS energy: 5.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -456.749575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.749575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.232447 (E_RNA)
where:
Base-Base interactions energy: -341.772
where: short stacking energy: -124.144
Base-Backbone interact. energy: -0.198
local terms energy: -115.262307
where:
bonds (distance) C4'-P energy: -21.574
bonds (distance) P-C4' energy: -19.793
flat angles C4'-P-C4' energy: -24.866
flat angles P-C4'-P energy: -17.932
tors. eta vs tors. theta energy: -31.097
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -454.943568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.943568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.153775 (E_RNA)
where:
Base-Base interactions energy: -336.388
where: short stacking energy: -130.527
Base-Backbone interact. energy: -0.498
local terms energy: -124.267965
where:
bonds (distance) C4'-P energy: -14.578
bonds (distance) P-C4' energy: -28.071
flat angles C4'-P-C4' energy: -28.277
flat angles P-C4'-P energy: -20.618
tors. eta vs tors. theta energy: -32.725
Dist. restrs. and SS energy: 6.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -457.343788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.343788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.920570 (E_RNA)
where:
Base-Base interactions energy: -329.122
where: short stacking energy: -127.696
Base-Backbone interact. energy: 1.239
local terms energy: -132.037097
where:
bonds (distance) C4'-P energy: -21.761
bonds (distance) P-C4' energy: -29.319
flat angles C4'-P-C4' energy: -28.029
flat angles P-C4'-P energy: -19.835
tors. eta vs tors. theta energy: -33.094
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: 1
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -576.371273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.371273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.678353 (E_RNA)
where:
Base-Base interactions energy: -412.224
where: short stacking energy: -164.251
Base-Backbone interact. energy: -0.867
local terms energy: -163.587502
where:
bonds (distance) C4'-P energy: -24.152
bonds (distance) P-C4' energy: -32.992
flat angles C4'-P-C4' energy: -34.167
flat angles P-C4'-P energy: -23.158
tors. eta vs tors. theta energy: -49.119
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: 5
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -565.142600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.142600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.398161 (E_RNA)
where:
Base-Base interactions energy: -401.121
where: short stacking energy: -160.629
Base-Backbone interact. energy: -0.156
local terms energy: -164.120913
where:
bonds (distance) C4'-P energy: -26.449
bonds (distance) P-C4' energy: -30.576
flat angles C4'-P-C4' energy: -31.939
flat angles P-C4'-P energy: -23.325
tors. eta vs tors. theta energy: -51.832
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -551.080953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.080953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.777176 (E_RNA)
where:
Base-Base interactions energy: -392.602
where: short stacking energy: -157.747
Base-Backbone interact. energy: -0.001
local terms energy: -159.174965
where:
bonds (distance) C4'-P energy: -23.251
bonds (distance) P-C4' energy: -31.485
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -24.226
tors. eta vs tors. theta energy: -46.628
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -543.584276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.584276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.856609 (E_RNA)
where:
Base-Base interactions energy: -393.654
where: short stacking energy: -154.931
Base-Backbone interact. energy: -0.120
local terms energy: -150.083048
where:
bonds (distance) C4'-P energy: -28.047
bonds (distance) P-C4' energy: -26.634
flat angles C4'-P-C4' energy: -25.028
flat angles P-C4'-P energy: -24.037
tors. eta vs tors. theta energy: -46.336
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -540.056250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.056250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.449701 (E_RNA)
where:
Base-Base interactions energy: -388.781
where: short stacking energy: -150.449
Base-Backbone interact. energy: -0.001
local terms energy: -151.668243
where:
bonds (distance) C4'-P energy: -22.696
bonds (distance) P-C4' energy: -27.925
flat angles C4'-P-C4' energy: -29.100
flat angles P-C4'-P energy: -27.237
tors. eta vs tors. theta energy: -44.710
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: 2
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -550.184876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.184876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.731524 (E_RNA)
where:
Base-Base interactions energy: -384.566
where: short stacking energy: -151.707
Base-Backbone interact. energy: -0.001
local terms energy: -166.164940
where:
bonds (distance) C4'-P energy: -29.841
bonds (distance) P-C4' energy: -28.441
flat angles C4'-P-C4' energy: -29.535
flat angles P-C4'-P energy: -28.407
tors. eta vs tors. theta energy: -49.940
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: 7, replica: 6
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -476.354663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.354663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.301627 (E_RNA)
where:
Base-Base interactions energy: -340.347
where: short stacking energy: -134.522
Base-Backbone interact. energy: -0.024
local terms energy: -140.991035
where:
bonds (distance) C4'-P energy: -21.430
bonds (distance) P-C4' energy: -27.216
flat angles C4'-P-C4' energy: -32.186
flat angles P-C4'-P energy: -24.461
tors. eta vs tors. theta energy: -35.699
Dist. restrs. and SS energy: 4.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -477.831637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.831637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.650878 (E_RNA)
where:
Base-Base interactions energy: -348.682
where: short stacking energy: -128.045
Base-Backbone interact. energy: 1.174
local terms energy: -134.143004
where:
bonds (distance) C4'-P energy: -21.642
bonds (distance) P-C4' energy: -25.665
flat angles C4'-P-C4' energy: -29.048
flat angles P-C4'-P energy: -21.884
tors. eta vs tors. theta energy: -35.904
Dist. restrs. and SS energy: 3.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -457.932966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.932966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.824020 (E_RNA)
where:
Base-Base interactions energy: -330.971
where: short stacking energy: -128.475
Base-Backbone interact. energy: 1.580
local terms energy: -131.432964
where:
bonds (distance) C4'-P energy: -23.954
bonds (distance) P-C4' energy: -28.257
flat angles C4'-P-C4' energy: -25.693
flat angles P-C4'-P energy: -18.763
tors. eta vs tors. theta energy: -34.766
Dist. restrs. and SS energy: 2.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -426.539477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.539477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.881109 (E_RNA)
where:
Base-Base interactions energy: -314.830
where: short stacking energy: -118.590
Base-Backbone interact. energy: -0.657
local terms energy: -113.394403
where:
bonds (distance) C4'-P energy: -16.360
bonds (distance) P-C4' energy: -17.793
flat angles C4'-P-C4' energy: -25.716
flat angles P-C4'-P energy: -22.371
tors. eta vs tors. theta energy: -31.155
Dist. restrs. and SS energy: 2.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -580.139168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.139168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.224024 (E_RNA)
where:
Base-Base interactions energy: -417.604
where: short stacking energy: -168.219
Base-Backbone interact. energy: -0.001
local terms energy: -162.619592
where:
bonds (distance) C4'-P energy: -30.804
bonds (distance) P-C4' energy: -29.705
flat angles C4'-P-C4' energy: -33.187
flat angles P-C4'-P energy: -19.292
tors. eta vs tors. theta energy: -49.632
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: 2, replica: 4
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -559.570891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.570891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.918764 (E_RNA)
where:
Base-Base interactions energy: -406.479
where: short stacking energy: -162.110
Base-Backbone interact. energy: -0.293
local terms energy: -153.146360
where:
bonds (distance) C4'-P energy: -20.045
bonds (distance) P-C4' energy: -27.272
flat angles C4'-P-C4' energy: -32.508
flat angles P-C4'-P energy: -27.127
tors. eta vs tors. theta energy: -46.193
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: 5
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -552.358516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.358516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.921603 (E_RNA)
where:
Base-Base interactions energy: -397.982
where: short stacking energy: -149.277
Base-Backbone interact. energy: -0.006
local terms energy: -154.933313
where:
bonds (distance) C4'-P energy: -31.836
bonds (distance) P-C4' energy: -24.581
flat angles C4'-P-C4' energy: -27.336
flat angles P-C4'-P energy: -26.789
tors. eta vs tors. theta energy: -44.391
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: 4, replica: 10
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -553.009100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.009100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.106256 (E_RNA)
where:
Base-Base interactions energy: -404.087
where: short stacking energy: -152.305
Base-Backbone interact. energy: -0.045
local terms energy: -148.974583
where:
bonds (distance) C4'-P energy: -22.384
bonds (distance) P-C4' energy: -24.311
flat angles C4'-P-C4' energy: -32.411
flat angles P-C4'-P energy: -24.989
tors. eta vs tors. theta energy: -44.881
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: 7
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -545.510701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.510701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.006164 (E_RNA)
where:
Base-Base interactions energy: -395.280
where: short stacking energy: -162.345
Base-Backbone interact. energy: -0.044
local terms energy: -150.869258
where:
bonds (distance) C4'-P energy: -22.802
bonds (distance) P-C4' energy: -24.385
flat angles C4'-P-C4' energy: -33.160
flat angles P-C4'-P energy: -20.830
tors. eta vs tors. theta energy: -49.692
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -525.642359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.642359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.823218 (E_RNA)
where:
Base-Base interactions energy: -383.918
where: short stacking energy: -148.498
Base-Backbone interact. energy: -0.002
local terms energy: -141.903186
where:
bonds (distance) C4'-P energy: -20.514
bonds (distance) P-C4' energy: -23.865
flat angles C4'-P-C4' energy: -29.362
flat angles P-C4'-P energy: -22.320
tors. eta vs tors. theta energy: -45.842
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: 7, replica: 6
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -476.210475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.210475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.979525 (E_RNA)
where:
Base-Base interactions energy: -358.122
where: short stacking energy: -133.328
Base-Backbone interact. energy: -0.890
local terms energy: -119.134005
where:
bonds (distance) C4'-P energy: -16.147
bonds (distance) P-C4' energy: -18.497
flat angles C4'-P-C4' energy: -28.421
flat angles P-C4'-P energy: -19.493
tors. eta vs tors. theta energy: -36.576
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -440.209905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.209905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.400904 (E_RNA)
where:
Base-Base interactions energy: -328.098
where: short stacking energy: -137.550
Base-Backbone interact. energy: 0.457
local terms energy: -117.759903
where:
bonds (distance) C4'-P energy: -18.304
bonds (distance) P-C4' energy: -15.897
flat angles C4'-P-C4' energy: -30.314
flat angles P-C4'-P energy: -16.974
tors. eta vs tors. theta energy: -36.270
Dist. restrs. and SS energy: 5.191 (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: 3
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -443.679092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.679092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.507739 (E_RNA)
where:
Base-Base interactions energy: -320.071
where: short stacking energy: -115.614
Base-Backbone interact. energy: -0.430
local terms energy: -127.006147
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -26.348
flat angles C4'-P-C4' energy: -28.134
flat angles P-C4'-P energy: -13.494
tors. eta vs tors. theta energy: -33.136
Dist. restrs. and SS energy: 3.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -431.639681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.639681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.560171 (E_RNA)
where:
Base-Base interactions energy: -315.386
where: short stacking energy: -115.209
Base-Backbone interact. energy: 2.257
local terms energy: -120.430809
where:
bonds (distance) C4'-P energy: -16.546
bonds (distance) P-C4' energy: -22.209
flat angles C4'-P-C4' energy: -27.290
flat angles P-C4'-P energy: -21.989
tors. eta vs tors. theta energy: -32.397
Dist. restrs. and SS energy: 1.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -576.983053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.983053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.164546 (E_RNA)
where:
Base-Base interactions energy: -419.533
where: short stacking energy: -170.283
Base-Backbone interact. energy: -0.280
local terms energy: -157.350834
where:
bonds (distance) C4'-P energy: -31.016
bonds (distance) P-C4' energy: -24.912
flat angles C4'-P-C4' energy: -28.255
flat angles P-C4'-P energy: -24.583
tors. eta vs tors. theta energy: -48.586
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: 4
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -572.748002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.748002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.273564 (E_RNA)
where:
Base-Base interactions energy: -402.934
where: short stacking energy: -164.582
Base-Backbone interact. energy: -0.002
local terms energy: -170.934490
where:
bonds (distance) C4'-P energy: -28.155
bonds (distance) P-C4' energy: -31.013
flat angles C4'-P-C4' energy: -33.836
flat angles P-C4'-P energy: -28.065
tors. eta vs tors. theta energy: -49.865
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -554.360730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.360730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.677837 (E_RNA)
where:
Base-Base interactions energy: -398.733
where: short stacking energy: -157.208
Base-Backbone interact. energy: -0.002
local terms energy: -155.943388
where:
bonds (distance) C4'-P energy: -25.946
bonds (distance) P-C4' energy: -24.656
flat angles C4'-P-C4' energy: -32.841
flat angles P-C4'-P energy: -22.758
tors. eta vs tors. theta energy: -49.743
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -553.501105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.501105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.807228 (E_RNA)
where:
Base-Base interactions energy: -398.154
where: short stacking energy: -162.502
Base-Backbone interact. energy: -0.001
local terms energy: -155.651564
where:
bonds (distance) C4'-P energy: -25.789
bonds (distance) P-C4' energy: -27.375
flat angles C4'-P-C4' energy: -29.626
flat angles P-C4'-P energy: -21.581
tors. eta vs tors. theta energy: -51.280
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: 7
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -544.181303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.181303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.554952 (E_RNA)
where:
Base-Base interactions energy: -402.682
where: short stacking energy: -167.347
Base-Backbone interact. energy: -0.174
local terms energy: -141.699151
where:
bonds (distance) C4'-P energy: -24.894
bonds (distance) P-C4' energy: -21.517
flat angles C4'-P-C4' energy: -30.830
flat angles P-C4'-P energy: -16.410
tors. eta vs tors. theta energy: -48.048
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -531.357397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.357397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.562808 (E_RNA)
where:
Base-Base interactions energy: -385.548
where: short stacking energy: -150.506
Base-Backbone interact. energy: -0.002
local terms energy: -146.012937
where:
bonds (distance) C4'-P energy: -21.236
bonds (distance) P-C4' energy: -27.568
flat angles C4'-P-C4' energy: -28.063
flat angles P-C4'-P energy: -23.601
tors. eta vs tors. theta energy: -45.545
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: 7, replica: 9
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -477.694061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.694061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.047070 (E_RNA)
where:
Base-Base interactions energy: -352.847
where: short stacking energy: -132.300
Base-Backbone interact. energy: -0.423
local terms energy: -128.777607
where:
bonds (distance) C4'-P energy: -17.351
bonds (distance) P-C4' energy: -21.387
flat angles C4'-P-C4' energy: -29.040
flat angles P-C4'-P energy: -21.398
tors. eta vs tors. theta energy: -39.601
Dist. restrs. and SS energy: 4.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -464.428752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.428752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.203456 (E_RNA)
where:
Base-Base interactions energy: -340.391
where: short stacking energy: -130.363
Base-Backbone interact. energy: -0.125
local terms energy: -130.687310
where:
bonds (distance) C4'-P energy: -26.384
bonds (distance) P-C4' energy: -25.575
flat angles C4'-P-C4' energy: -33.117
flat angles P-C4'-P energy: -11.120
tors. eta vs tors. theta energy: -34.492
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: 9, replica: 8
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -424.056235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.056235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.495044 (E_RNA)
where:
Base-Base interactions energy: -314.323
where: short stacking energy: -109.579
Base-Backbone interact. energy: -0.021
local terms energy: -115.150528
where:
bonds (distance) C4'-P energy: -19.640
bonds (distance) P-C4' energy: -20.870
flat angles C4'-P-C4' energy: -25.217
flat angles P-C4'-P energy: -20.220
tors. eta vs tors. theta energy: -29.203
Dist. restrs. and SS energy: 4.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -433.790393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.790393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.930128 (E_RNA)
where:
Base-Base interactions energy: -336.585
where: short stacking energy: -128.518
Base-Backbone interact. energy: -0.486
local terms energy: -98.859137
where:
bonds (distance) C4'-P energy: -9.491
bonds (distance) P-C4' energy: -9.140
flat angles C4'-P-C4' energy: -26.755
flat angles P-C4'-P energy: -19.511
tors. eta vs tors. theta energy: -33.963
Dist. restrs. and SS energy: 2.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -573.055112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.055112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.345100 (E_RNA)
where:
Base-Base interactions energy: -411.027
where: short stacking energy: -168.465
Base-Backbone interact. energy: -0.044
local terms energy: -162.274614
where:
bonds (distance) C4'-P energy: -22.112
bonds (distance) P-C4' energy: -29.993
flat angles C4'-P-C4' energy: -32.490
flat angles P-C4'-P energy: -26.361
tors. eta vs tors. theta energy: -51.319
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: 83
Temperature: 0.950000
Total energy: -578.867919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.867919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.117528 (E_RNA)
where:
Base-Base interactions energy: -411.388
where: short stacking energy: -168.293
Base-Backbone interact. energy: -0.009
local terms energy: -167.721223
where:
bonds (distance) C4'-P energy: -31.100
bonds (distance) P-C4' energy: -34.141
flat angles C4'-P-C4' energy: -31.450
flat angles P-C4'-P energy: -19.918
tors. eta vs tors. theta energy: -51.112
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: 4
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -561.363694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.363694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.766625 (E_RNA)
where:
Base-Base interactions energy: -404.443
where: short stacking energy: -156.760
Base-Backbone interact. energy: -0.629
local terms energy: -156.695094
where:
bonds (distance) C4'-P energy: -26.856
bonds (distance) P-C4' energy: -32.778
flat angles C4'-P-C4' energy: -28.086
flat angles P-C4'-P energy: -22.225
tors. eta vs tors. theta energy: -46.751
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: 4, replica: 7
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -547.914538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.914538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.064732 (E_RNA)
where:
Base-Base interactions energy: -396.335
where: short stacking energy: -156.826
Base-Backbone interact. energy: -0.025
local terms energy: -151.705304
where:
bonds (distance) C4'-P energy: -28.093
bonds (distance) P-C4' energy: -26.814
flat angles C4'-P-C4' energy: -27.517
flat angles P-C4'-P energy: -18.253
tors. eta vs tors. theta energy: -51.029
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: 5
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -542.508744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.508744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.604433 (E_RNA)
where:
Base-Base interactions energy: -394.155
where: short stacking energy: -158.813
Base-Backbone interact. energy: -0.003
local terms energy: -149.145232
where:
bonds (distance) C4'-P energy: -25.371
bonds (distance) P-C4' energy: -28.168
flat angles C4'-P-C4' energy: -28.048
flat angles P-C4'-P energy: -22.242
tors. eta vs tors. theta energy: -45.316
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -540.125644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.125644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.297930 (E_RNA)
where:
Base-Base interactions energy: -396.167
where: short stacking energy: -159.209
Base-Backbone interact. energy: -0.008
local terms energy: -144.123175
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -23.032
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -18.067
tors. eta vs tors. theta energy: -45.830
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: 7, replica: 9
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -478.174380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.174380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.931979 (E_RNA)
where:
Base-Base interactions energy: -350.406
where: short stacking energy: -134.753
Base-Backbone interact. energy: -0.113
local terms energy: -128.412314
where:
bonds (distance) C4'-P energy: -13.766
bonds (distance) P-C4' energy: -25.323
flat angles C4'-P-C4' energy: -31.731
flat angles P-C4'-P energy: -19.951
tors. eta vs tors. theta energy: -37.641
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -488.889143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.889143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.519387 (E_RNA)
where:
Base-Base interactions energy: -356.168
where: short stacking energy: -130.817
Base-Backbone interact. energy: -0.249
local terms energy: -133.102966
where:
bonds (distance) C4'-P energy: -27.076
bonds (distance) P-C4' energy: -29.062
flat angles C4'-P-C4' energy: -27.703
flat angles P-C4'-P energy: -10.663
tors. eta vs tors. theta energy: -38.600
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -430.720266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.720266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.673376 (E_RNA)
where:
Base-Base interactions energy: -312.336
where: short stacking energy: -119.946
Base-Backbone interact. energy: -0.048
local terms energy: -119.289029
where:
bonds (distance) C4'-P energy: -26.239
bonds (distance) P-C4' energy: -18.676
flat angles C4'-P-C4' energy: -25.855
flat angles P-C4'-P energy: -22.018
tors. eta vs tors. theta energy: -26.501
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -434.017791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.017791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.043042 (E_RNA)
where:
Base-Base interactions energy: -321.992
where: short stacking energy: -125.827
Base-Backbone interact. energy: 1.226
local terms energy: -115.276578
where:
bonds (distance) C4'-P energy: -19.640
bonds (distance) P-C4' energy: -17.282
flat angles C4'-P-C4' energy: -25.959
flat angles P-C4'-P energy: -19.953
tors. eta vs tors. theta energy: -32.443
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -573.097314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.097314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.367109 (E_RNA)
where:
Base-Base interactions energy: -408.978
where: short stacking energy: -163.559
Base-Backbone interact. energy: -0.198
local terms energy: -164.191127
where:
bonds (distance) C4'-P energy: -28.921
bonds (distance) P-C4' energy: -27.470
flat angles C4'-P-C4' energy: -35.300
flat angles P-C4'-P energy: -26.199
tors. eta vs tors. theta energy: -46.301
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -555.157423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.157423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.244141 (E_RNA)
where:
Base-Base interactions energy: -396.324
where: short stacking energy: -156.252
Base-Backbone interact. energy: -0.148
local terms energy: -158.771788
where:
bonds (distance) C4'-P energy: -25.941
bonds (distance) P-C4' energy: -32.694
flat angles C4'-P-C4' energy: -28.716
flat angles P-C4'-P energy: -25.594
tors. eta vs tors. theta energy: -45.826
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: 7
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -562.596084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.596084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.621872 (E_RNA)
where:
Base-Base interactions energy: -395.449
where: short stacking energy: -161.920
Base-Backbone interact. energy: -0.123
local terms energy: -167.049326
where:
bonds (distance) C4'-P energy: -27.606
bonds (distance) P-C4' energy: -32.084
flat angles C4'-P-C4' energy: -33.706
flat angles P-C4'-P energy: -24.353
tors. eta vs tors. theta energy: -49.299
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: 4
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -556.905143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.905143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.074164 (E_RNA)
where:
Base-Base interactions energy: -399.003
where: short stacking energy: -155.003
Base-Backbone interact. energy: -0.105
local terms energy: -157.965999
where:
bonds (distance) C4'-P energy: -29.460
bonds (distance) P-C4' energy: -24.494
flat angles C4'-P-C4' energy: -32.343
flat angles P-C4'-P energy: -26.357
tors. eta vs tors. theta energy: -45.311
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: 5, replica: 2
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -549.143730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.143730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.712247 (E_RNA)
where:
Base-Base interactions energy: -396.757
where: short stacking energy: -160.172
Base-Backbone interact. energy: -0.278
local terms energy: -152.677886
where:
bonds (distance) C4'-P energy: -22.831
bonds (distance) P-C4' energy: -25.015
flat angles C4'-P-C4' energy: -33.392
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -50.162
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -524.808443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.808443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.296274 (E_RNA)
where:
Base-Base interactions energy: -384.883
where: short stacking energy: -152.110
Base-Backbone interact. energy: -0.178
local terms energy: -140.440565
where:
bonds (distance) C4'-P energy: -19.816
bonds (distance) P-C4' energy: -25.819
flat angles C4'-P-C4' energy: -32.350
flat angles P-C4'-P energy: -16.952
tors. eta vs tors. theta energy: -45.503
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -484.120102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.120102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.955959 (E_RNA)
where:
Base-Base interactions energy: -354.212
where: short stacking energy: -131.966
Base-Backbone interact. energy: -0.309
local terms energy: -130.434850
where:
bonds (distance) C4'-P energy: -20.310
bonds (distance) P-C4' energy: -22.376
flat angles C4'-P-C4' energy: -30.512
flat angles P-C4'-P energy: -21.447
tors. eta vs tors. theta energy: -35.790
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -470.983292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.983292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.106455 (E_RNA)
where:
Base-Base interactions energy: -341.221
where: short stacking energy: -125.820
Base-Backbone interact. energy: 3.031
local terms energy: -134.916753
where:
bonds (distance) C4'-P energy: -21.013
bonds (distance) P-C4' energy: -27.658
flat angles C4'-P-C4' energy: -30.237
flat angles P-C4'-P energy: -19.801
tors. eta vs tors. theta energy: -36.208
Dist. restrs. and SS energy: 2.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -457.610016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.610016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.127087 (E_RNA)
where:
Base-Base interactions energy: -325.151
where: short stacking energy: -123.558
Base-Backbone interact. energy: -0.384
local terms energy: -132.592080
where:
bonds (distance) C4'-P energy: -25.535
bonds (distance) P-C4' energy: -23.078
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -19.063
tors. eta vs tors. theta energy: -34.989
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: 10, replica: 8
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -407.949503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.949503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.951750 (E_RNA)
where:
Base-Base interactions energy: -303.219
where: short stacking energy: -102.397
Base-Backbone interact. energy: 6.371
local terms energy: -113.226326
where:
bonds (distance) C4'-P energy: -22.793
bonds (distance) P-C4' energy: -24.055
flat angles C4'-P-C4' energy: -21.140
flat angles P-C4'-P energy: -15.008
tors. eta vs tors. theta energy: -30.231
Dist. restrs. and SS energy: 2.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -574.942045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.942045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.090126 (E_RNA)
where:
Base-Base interactions energy: -410.811
where: short stacking energy: -161.475
Base-Backbone interact. energy: -0.004
local terms energy: -164.275167
where:
bonds (distance) C4'-P energy: -29.571
bonds (distance) P-C4' energy: -29.677
flat angles C4'-P-C4' energy: -35.317
flat angles P-C4'-P energy: -24.208
tors. eta vs tors. theta energy: -45.502
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: 1
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -554.472505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.472505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.575648 (E_RNA)
where:
Base-Base interactions energy: -402.574
where: short stacking energy: -161.497
Base-Backbone interact. energy: -0.016
local terms energy: -151.985607
where:
bonds (distance) C4'-P energy: -25.203
bonds (distance) P-C4' energy: -25.697
flat angles C4'-P-C4' energy: -28.869
flat angles P-C4'-P energy: -23.761
tors. eta vs tors. theta energy: -48.455
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -558.759953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.759953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.007299 (E_RNA)
where:
Base-Base interactions energy: -399.271
where: short stacking energy: -157.642
Base-Backbone interact. energy: -0.096
local terms energy: -159.640442
where:
bonds (distance) C4'-P energy: -33.311
bonds (distance) P-C4' energy: -27.360
flat angles C4'-P-C4' energy: -32.852
flat angles P-C4'-P energy: -20.742
tors. eta vs tors. theta energy: -45.376
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: 4
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -555.087264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.087264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.309815 (E_RNA)
where:
Base-Base interactions energy: -393.908
where: short stacking energy: -157.636
Base-Backbone interact. energy: -0.281
local terms energy: -161.121557
where:
bonds (distance) C4'-P energy: -24.613
bonds (distance) P-C4' energy: -27.881
flat angles C4'-P-C4' energy: -32.127
flat angles P-C4'-P energy: -27.071
tors. eta vs tors. theta energy: -49.429
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: 5, replica: 2
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -556.577238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.577238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.669229 (E_RNA)
where:
Base-Base interactions energy: -399.547
where: short stacking energy: -162.553
Base-Backbone interact. energy: -0.338
local terms energy: -157.355772
where:
bonds (distance) C4'-P energy: -24.094
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -31.572
flat angles P-C4'-P energy: -23.578
tors. eta vs tors. theta energy: -50.263
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -530.257990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.257990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.522426 (E_RNA)
where:
Base-Base interactions energy: -381.846
where: short stacking energy: -141.880
Base-Backbone interact. energy: -0.173
local terms energy: -148.503287
where:
bonds (distance) C4'-P energy: -24.700
bonds (distance) P-C4' energy: -24.587
flat angles C4'-P-C4' energy: -34.391
flat angles P-C4'-P energy: -21.645
tors. eta vs tors. theta energy: -43.180
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: 6
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -484.814314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.814314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.473230 (E_RNA)
where:
Base-Base interactions energy: -346.871
where: short stacking energy: -131.453
Base-Backbone interact. energy: -0.728
local terms energy: -137.874978
where:
bonds (distance) C4'-P energy: -28.519
bonds (distance) P-C4' energy: -29.062
flat angles C4'-P-C4' energy: -24.435
flat angles P-C4'-P energy: -19.097
tors. eta vs tors. theta energy: -36.762
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -465.440853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.440853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.608473 (E_RNA)
where:
Base-Base interactions energy: -340.740
where: short stacking energy: -134.440
Base-Backbone interact. energy: 6.092
local terms energy: -132.129121
where:
bonds (distance) C4'-P energy: -20.688
bonds (distance) P-C4' energy: -31.844
flat angles C4'-P-C4' energy: -21.952
flat angles P-C4'-P energy: -20.828
tors. eta vs tors. theta energy: -36.818
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -462.340632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.340632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.352620 (E_RNA)
where:
Base-Base interactions energy: -341.591
where: short stacking energy: -124.328
Base-Backbone interact. energy: 1.407
local terms energy: -123.700070
where:
bonds (distance) C4'-P energy: -13.765
bonds (distance) P-C4' energy: -28.810
flat angles C4'-P-C4' energy: -25.183
flat angles P-C4'-P energy: -18.987
tors. eta vs tors. theta energy: -36.955
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -426.277330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.277330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.477361 (E_RNA)
where:
Base-Base interactions energy: -306.650
where: short stacking energy: -120.398
Base-Backbone interact. energy: -0.284
local terms energy: -122.452667
where:
bonds (distance) C4'-P energy: -18.504
bonds (distance) P-C4' energy: -20.814
flat angles C4'-P-C4' energy: -30.172
flat angles P-C4'-P energy: -15.893
tors. eta vs tors. theta energy: -37.070
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -580.463404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.463404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.541625 (E_RNA)
where:
Base-Base interactions energy: -419.682
where: short stacking energy: -162.632
Base-Backbone interact. energy: -0.163
local terms energy: -160.697047
where:
bonds (distance) C4'-P energy: -23.587
bonds (distance) P-C4' energy: -30.728
flat angles C4'-P-C4' energy: -30.331
flat angles P-C4'-P energy: -25.867
tors. eta vs tors. theta energy: -50.183
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: 1
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -557.327123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.327123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.354073 (E_RNA)
where:
Base-Base interactions energy: -406.318
where: short stacking energy: -162.760
Base-Backbone interact. energy: -0.002
local terms energy: -151.034679
where:
bonds (distance) C4'-P energy: -21.226
bonds (distance) P-C4' energy: -29.804
flat angles C4'-P-C4' energy: -31.251
flat angles P-C4'-P energy: -19.335
tors. eta vs tors. theta energy: -49.419
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: 3, replica: 7
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -562.738037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.738037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.967785 (E_RNA)
where:
Base-Base interactions energy: -402.676
where: short stacking energy: -164.458
Base-Backbone interact. energy: -0.001
local terms energy: -160.291175
where:
bonds (distance) C4'-P energy: -23.203
bonds (distance) P-C4' energy: -29.126
flat angles C4'-P-C4' energy: -34.394
flat angles P-C4'-P energy: -26.681
tors. eta vs tors. theta energy: -46.886
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: 86
Temperature: 1.050000
Total energy: -542.834489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.834489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.231002 (E_RNA)
where:
Base-Base interactions energy: -385.071
where: short stacking energy: -151.548
Base-Backbone interact. energy: 0.868
local terms energy: -159.028189
where:
bonds (distance) C4'-P energy: -26.010
bonds (distance) P-C4' energy: -29.189
flat angles C4'-P-C4' energy: -33.578
flat angles P-C4'-P energy: -23.753
tors. eta vs tors. theta energy: -46.498
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -546.379656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.379656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.451545 (E_RNA)
where:
Base-Base interactions energy: -392.306
where: short stacking energy: -151.327
Base-Backbone interact. energy: -0.098
local terms energy: -154.047224
where:
bonds (distance) C4'-P energy: -22.052
bonds (distance) P-C4' energy: -27.340
flat angles C4'-P-C4' energy: -31.772
flat angles P-C4'-P energy: -24.979
tors. eta vs tors. theta energy: -47.904
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: 2
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -529.222851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.222851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.590921 (E_RNA)
where:
Base-Base interactions energy: -375.290
where: short stacking energy: -150.453
Base-Backbone interact. energy: -0.613
local terms energy: -153.687787
where:
bonds (distance) C4'-P energy: -22.308
bonds (distance) P-C4' energy: -31.645
flat angles C4'-P-C4' energy: -27.896
flat angles P-C4'-P energy: -23.878
tors. eta vs tors. theta energy: -47.961
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: 3
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -459.884835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.884835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.232386 (E_RNA)
where:
Base-Base interactions energy: -335.335
where: short stacking energy: -128.479
Base-Backbone interact. energy: 0.470
local terms energy: -126.367175
where:
bonds (distance) C4'-P energy: -19.053
bonds (distance) P-C4' energy: -26.502
flat angles C4'-P-C4' energy: -25.348
flat angles P-C4'-P energy: -20.729
tors. eta vs tors. theta energy: -34.735
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: 8, replica: 6
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -449.683415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.683415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.798557 (E_RNA)
where:
Base-Base interactions energy: -317.118
where: short stacking energy: -117.070
Base-Backbone interact. energy: -0.242
local terms energy: -136.877341
where:
bonds (distance) C4'-P energy: -27.268
bonds (distance) P-C4' energy: -29.098
flat angles C4'-P-C4' energy: -27.360
flat angles P-C4'-P energy: -22.308
tors. eta vs tors. theta energy: -30.845
Dist. restrs. and SS energy: 3.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -467.600387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.600387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.872911 (E_RNA)
where:
Base-Base interactions energy: -338.488
where: short stacking energy: -130.668
Base-Backbone interact. energy: -0.227
local terms energy: -131.157984
where:
bonds (distance) C4'-P energy: -21.941
bonds (distance) P-C4' energy: -23.253
flat angles C4'-P-C4' energy: -24.038
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: -41.204
Dist. restrs. and SS energy: 2.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -437.375594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.375594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.908903 (E_RNA)
where:
Base-Base interactions energy: -314.398
where: short stacking energy: -117.292
Base-Backbone interact. energy: -1.186
local terms energy: -125.420294
where:
bonds (distance) C4'-P energy: -22.365
bonds (distance) P-C4' energy: -22.343
flat angles C4'-P-C4' energy: -23.479
flat angles P-C4'-P energy: -19.793
tors. eta vs tors. theta energy: -37.441
Dist. restrs. and SS energy: 3.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -577.566972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.566972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.021771 (E_RNA)
where:
Base-Base interactions energy: -415.887
where: short stacking energy: -172.723
Base-Backbone interact. energy: -0.002
local terms energy: -162.131857
where:
bonds (distance) C4'-P energy: -26.458
bonds (distance) P-C4' energy: -26.796
flat angles C4'-P-C4' energy: -35.513
flat angles P-C4'-P energy: -23.924
tors. eta vs tors. theta energy: -49.442
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -561.943124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.943124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.579082 (E_RNA)
where:
Base-Base interactions energy: -409.628
where: short stacking energy: -165.422
Base-Backbone interact. energy: -0.005
local terms energy: -153.065256
where:
bonds (distance) C4'-P energy: -26.463
bonds (distance) P-C4' energy: -23.413
flat angles C4'-P-C4' energy: -31.133
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -48.552
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -552.129301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.129301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.339855 (E_RNA)
where:
Base-Base interactions energy: -400.179
where: short stacking energy: -164.539
Base-Backbone interact. energy: -0.006
local terms energy: -152.155235
where:
bonds (distance) C4'-P energy: -25.953
bonds (distance) P-C4' energy: -23.495
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -23.784
tors. eta vs tors. theta energy: -47.718
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -543.902113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.902113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.027377 (E_RNA)
where:
Base-Base interactions energy: -391.108
where: short stacking energy: -151.051
Base-Backbone interact. energy: -0.322
local terms energy: -152.597834
where:
bonds (distance) C4'-P energy: -28.966
bonds (distance) P-C4' energy: -24.016
flat angles C4'-P-C4' energy: -30.855
flat angles P-C4'-P energy: -18.891
tors. eta vs tors. theta energy: -49.869
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: 5, replica: 5
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -548.598152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.598152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.842552 (E_RNA)
where:
Base-Base interactions energy: -392.839
where: short stacking energy: -157.335
Base-Backbone interact. energy: -0.577
local terms energy: -156.812826
where:
bonds (distance) C4'-P energy: -26.069
bonds (distance) P-C4' energy: -28.055
flat angles C4'-P-C4' energy: -29.635
flat angles P-C4'-P energy: -22.040
tors. eta vs tors. theta energy: -51.014
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -533.164865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.164865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.520344 (E_RNA)
where:
Base-Base interactions energy: -381.185
where: short stacking energy: -145.946
Base-Backbone interact. energy: -0.174
local terms energy: -152.161239
where:
bonds (distance) C4'-P energy: -23.064
bonds (distance) P-C4' energy: -30.161
flat angles C4'-P-C4' energy: -28.462
flat angles P-C4'-P energy: -26.050
tors. eta vs tors. theta energy: -44.425
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: 87
Temperature: 1.200000
Total energy: -462.834516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.834516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.828970 (E_RNA)
where:
Base-Base interactions energy: -330.775
where: short stacking energy: -126.038
Base-Backbone interact. energy: 0.791
local terms energy: -134.844590
where:
bonds (distance) C4'-P energy: -28.314
bonds (distance) P-C4' energy: -24.440
flat angles C4'-P-C4' energy: -28.988
flat angles P-C4'-P energy: -20.236
tors. eta vs tors. theta energy: -32.867
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -468.351540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.351540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.459270 (E_RNA)
where:
Base-Base interactions energy: -343.856
where: short stacking energy: -129.125
Base-Backbone interact. energy: 0.063
local terms energy: -125.666109
where:
bonds (distance) C4'-P energy: -22.086
bonds (distance) P-C4' energy: -22.030
flat angles C4'-P-C4' energy: -24.719
flat angles P-C4'-P energy: -22.793
tors. eta vs tors. theta energy: -34.038
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: 9, replica: 6
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -443.570352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.570352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.398003 (E_RNA)
where:
Base-Base interactions energy: -328.651
where: short stacking energy: -123.029
Base-Backbone interact. energy: 1.302
local terms energy: -121.048837
where:
bonds (distance) C4'-P energy: -19.554
bonds (distance) P-C4' energy: -23.826
flat angles C4'-P-C4' energy: -27.558
flat angles P-C4'-P energy: -18.164
tors. eta vs tors. theta energy: -31.947
Dist. restrs. and SS energy: 4.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -434.586325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.586325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.288938 (E_RNA)
where:
Base-Base interactions energy: -310.663
where: short stacking energy: -113.399
Base-Backbone interact. energy: 0.063
local terms energy: -129.568089
where:
bonds (distance) C4'-P energy: -29.789
bonds (distance) P-C4' energy: -26.417
flat angles C4'-P-C4' energy: -22.918
flat angles P-C4'-P energy: -16.662
tors. eta vs tors. theta energy: -33.781
Dist. restrs. and SS energy: 4.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -565.478128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.478128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.859530 (E_RNA)
where:
Base-Base interactions energy: -406.631
where: short stacking energy: -166.759
Base-Backbone interact. energy: -0.049
local terms energy: -159.530130
where:
bonds (distance) C4'-P energy: -24.754
bonds (distance) P-C4' energy: -27.446
flat angles C4'-P-C4' energy: -31.761
flat angles P-C4'-P energy: -24.043
tors. eta vs tors. theta energy: -51.526
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -571.566426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.566426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.732148 (E_RNA)
where:
Base-Base interactions energy: -410.116
where: short stacking energy: -162.999
Base-Backbone interact. energy: -0.242
local terms energy: -161.373367
where:
bonds (distance) C4'-P energy: -29.229
bonds (distance) P-C4' energy: -23.547
flat angles C4'-P-C4' energy: -32.931
flat angles P-C4'-P energy: -27.227
tors. eta vs tors. theta energy: -48.440
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: 4
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -552.310465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.310465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.446447 (E_RNA)
where:
Base-Base interactions energy: -409.772
where: short stacking energy: -161.436
Base-Backbone interact. energy: -0.291
local terms energy: -142.383574
where:
bonds (distance) C4'-P energy: -23.597
bonds (distance) P-C4' energy: -18.690
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -22.336
tors. eta vs tors. theta energy: -47.292
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: 1
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -544.165871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.165871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.622120 (E_RNA)
where:
Base-Base interactions energy: -394.697
where: short stacking energy: -155.164
Base-Backbone interact. energy: -0.001
local terms energy: -149.924469
where:
bonds (distance) C4'-P energy: -30.601
bonds (distance) P-C4' energy: -21.767
flat angles C4'-P-C4' energy: -30.731
flat angles P-C4'-P energy: -21.196
tors. eta vs tors. theta energy: -45.629
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: 5
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -542.086494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.086494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.174635 (E_RNA)
where:
Base-Base interactions energy: -394.188
where: short stacking energy: -159.213
Base-Backbone interact. energy: -0.004
local terms energy: -149.210027
where:
bonds (distance) C4'-P energy: -24.643
bonds (distance) P-C4' energy: -23.120
flat angles C4'-P-C4' energy: -33.100
flat angles P-C4'-P energy: -20.534
tors. eta vs tors. theta energy: -47.814
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -541.718908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.718908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.070274 (E_RNA)
where:
Base-Base interactions energy: -384.648
where: short stacking energy: -152.104
Base-Backbone interact. energy: -0.007
local terms energy: -157.415932
where:
bonds (distance) C4'-P energy: -24.575
bonds (distance) P-C4' energy: -33.554
flat angles C4'-P-C4' energy: -28.814
flat angles P-C4'-P energy: -22.783
tors. eta vs tors. theta energy: -47.691
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: 3
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -465.780483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.780483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.709581 (E_RNA)
where:
Base-Base interactions energy: -338.589
where: short stacking energy: -129.085
Base-Backbone interact. energy: 0.101
local terms energy: -128.221165
where:
bonds (distance) C4'-P energy: -20.524
bonds (distance) P-C4' energy: -31.201
flat angles C4'-P-C4' energy: -26.713
flat angles P-C4'-P energy: -13.324
tors. eta vs tors. theta energy: -36.458
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -474.377152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.377152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.817878 (E_RNA)
where:
Base-Base interactions energy: -345.751
where: short stacking energy: -129.193
Base-Backbone interact. energy: 0.059
local terms energy: -131.125917
where:
bonds (distance) C4'-P energy: -20.401
bonds (distance) P-C4' energy: -28.575
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -15.150
tors. eta vs tors. theta energy: -37.766
Dist. restrs. and SS energy: 2.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -455.030772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.030772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.318726 (E_RNA)
where:
Base-Base interactions energy: -325.820
where: short stacking energy: -129.896
Base-Backbone interact. energy: 0.408
local terms energy: -133.155932
where:
bonds (distance) C4'-P energy: -19.295
bonds (distance) P-C4' energy: -28.979
flat angles C4'-P-C4' energy: -26.059
flat angles P-C4'-P energy: -20.522
tors. eta vs tors. theta energy: -38.300
Dist. restrs. and SS energy: 3.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -437.847331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.847331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.127801 (E_RNA)
where:
Base-Base interactions energy: -321.217
where: short stacking energy: -119.376
Base-Backbone interact. energy: -0.698
local terms energy: -117.212892
where:
bonds (distance) C4'-P energy: -21.850
bonds (distance) P-C4' energy: -26.714
flat angles C4'-P-C4' energy: -24.746
flat angles P-C4'-P energy: -16.643
tors. eta vs tors. theta energy: -27.260
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -566.938936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.938936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.172883 (E_RNA)
where:
Base-Base interactions energy: -406.181
where: short stacking energy: -162.373
Base-Backbone interact. energy: -0.203
local terms energy: -160.789020
where:
bonds (distance) C4'-P energy: -27.971
bonds (distance) P-C4' energy: -31.101
flat angles C4'-P-C4' energy: -31.512
flat angles P-C4'-P energy: -21.333
tors. eta vs tors. theta energy: -48.873
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: 2, replica: 4
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -567.957748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.957748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.206466 (E_RNA)
where:
Base-Base interactions energy: -412.594
where: short stacking energy: -165.433
Base-Backbone interact. energy: -0.002
local terms energy: -155.610609
where:
bonds (distance) C4'-P energy: -23.495
bonds (distance) P-C4' energy: -26.003
flat angles C4'-P-C4' energy: -31.311
flat angles P-C4'-P energy: -24.121
tors. eta vs tors. theta energy: -50.681
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: 7
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -560.150437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.150437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.506537 (E_RNA)
where:
Base-Base interactions energy: -404.375
where: short stacking energy: -161.339
Base-Backbone interact. energy: -0.073
local terms energy: -156.058489
where:
bonds (distance) C4'-P energy: -26.590
bonds (distance) P-C4' energy: -29.216
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -22.673
tors. eta vs tors. theta energy: -47.456
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -547.149182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.149182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.721450 (E_RNA)
where:
Base-Base interactions energy: -398.263
where: short stacking energy: -156.429
Base-Backbone interact. energy: 1.598
local terms energy: -151.521389
where:
bonds (distance) C4'-P energy: -25.759
bonds (distance) P-C4' energy: -23.180
flat angles C4'-P-C4' energy: -31.981
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -48.598
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -537.344675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.344675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.612964 (E_RNA)
where:
Base-Base interactions energy: -374.707
where: short stacking energy: -145.367
Base-Backbone interact. energy: -0.001
local terms energy: -164.724676
where:
bonds (distance) C4'-P energy: -30.126
bonds (distance) P-C4' energy: -33.190
flat angles C4'-P-C4' energy: -28.791
flat angles P-C4'-P energy: -27.019
tors. eta vs tors. theta energy: -45.599
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -543.758950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.758950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.190744 (E_RNA)
where:
Base-Base interactions energy: -391.024
where: short stacking energy: -158.945
Base-Backbone interact. energy: -0.005
local terms energy: -153.161777
where:
bonds (distance) C4'-P energy: -20.800
bonds (distance) P-C4' energy: -31.099
flat angles C4'-P-C4' energy: -29.646
flat angles P-C4'-P energy: -24.627
tors. eta vs tors. theta energy: -46.990
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: 7, replica: 3
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -472.270329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.270329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.159670 (E_RNA)
where:
Base-Base interactions energy: -349.544
where: short stacking energy: -130.129
Base-Backbone interact. energy: 2.044
local terms energy: -127.659586
where:
bonds (distance) C4'-P energy: -18.861
bonds (distance) P-C4' energy: -20.653
flat angles C4'-P-C4' energy: -29.016
flat angles P-C4'-P energy: -23.471
tors. eta vs tors. theta energy: -35.659
Dist. restrs. and SS energy: 2.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -457.302482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.302482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.871109 (E_RNA)
where:
Base-Base interactions energy: -331.052
where: short stacking energy: -126.817
Base-Backbone interact. energy: 0.396
local terms energy: -129.462103
where:
bonds (distance) C4'-P energy: -25.883
bonds (distance) P-C4' energy: -26.373
flat angles C4'-P-C4' energy: -27.518
flat angles P-C4'-P energy: -15.254
tors. eta vs tors. theta energy: -34.433
Dist. restrs. and SS energy: 2.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -462.732945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.732945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.435636 (E_RNA)
where:
Base-Base interactions energy: -330.050
where: short stacking energy: -127.653
Base-Backbone interact. energy: 0.162
local terms energy: -135.547920
where:
bonds (distance) C4'-P energy: -23.529
bonds (distance) P-C4' energy: -24.978
flat angles C4'-P-C4' energy: -26.381
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -40.502
Dist. restrs. and SS energy: 2.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -414.122341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.122341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.534723 (E_RNA)
where:
Base-Base interactions energy: -313.962
where: short stacking energy: -107.132
Base-Backbone interact. energy: 0.974
local terms energy: -104.545982
where:
bonds (distance) C4'-P energy: -23.381
bonds (distance) P-C4' energy: -14.922
flat angles C4'-P-C4' energy: -26.099
flat angles P-C4'-P energy: -11.116
tors. eta vs tors. theta energy: -29.029
Dist. restrs. and SS energy: 3.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -585.632505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.632505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.725138 (E_RNA)
where:
Base-Base interactions energy: -414.791
where: short stacking energy: -168.370
Base-Backbone interact. energy: -0.559
local terms energy: -170.375447
where:
bonds (distance) C4'-P energy: -29.518
bonds (distance) P-C4' energy: -30.502
flat angles C4'-P-C4' energy: -35.000
flat angles P-C4'-P energy: -25.378
tors. eta vs tors. theta energy: -49.978
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: 4
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -559.410018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.410018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.874555 (E_RNA)
where:
Base-Base interactions energy: -408.562
where: short stacking energy: -163.795
Base-Backbone interact. energy: -0.046
local terms energy: -151.266115
where:
bonds (distance) C4'-P energy: -23.894
bonds (distance) P-C4' energy: -25.673
flat angles C4'-P-C4' energy: -28.184
flat angles P-C4'-P energy: -25.430
tors. eta vs tors. theta energy: -48.086
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: 7
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -566.629257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.629257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.904194 (E_RNA)
where:
Base-Base interactions energy: -404.511
where: short stacking energy: -157.867
Base-Backbone interact. energy: -0.846
local terms energy: -161.547212
where:
bonds (distance) C4'-P energy: -27.711
bonds (distance) P-C4' energy: -30.801
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -19.475
tors. eta vs tors. theta energy: -51.550
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: 5
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -551.210791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.210791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.585977 (E_RNA)
where:
Base-Base interactions energy: -395.722
where: short stacking energy: -160.555
Base-Backbone interact. energy: -0.029
local terms energy: -157.158988
where:
bonds (distance) C4'-P energy: -27.778
bonds (distance) P-C4' energy: -28.016
flat angles C4'-P-C4' energy: -33.771
flat angles P-C4'-P energy: -20.273
tors. eta vs tors. theta energy: -47.320
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -528.064187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.064187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.309212 (E_RNA)
where:
Base-Base interactions energy: -391.317
where: short stacking energy: -151.421
Base-Backbone interact. energy: -0.002
local terms energy: -136.989955
where:
bonds (distance) C4'-P energy: -20.877
bonds (distance) P-C4' energy: -19.134
flat angles C4'-P-C4' energy: -29.600
flat angles P-C4'-P energy: -24.178
tors. eta vs tors. theta energy: -43.200
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: 6, replica: 2
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -552.331981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.331981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.058167 (E_RNA)
where:
Base-Base interactions energy: -395.026
where: short stacking energy: -161.780
Base-Backbone interact. energy: -0.024
local terms energy: -158.008802
where:
bonds (distance) C4'-P energy: -24.720
bonds (distance) P-C4' energy: -27.042
flat angles C4'-P-C4' energy: -33.410
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -50.809
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: 7, replica: 8
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -462.959570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.959570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.658037 (E_RNA)
where:
Base-Base interactions energy: -335.788
where: short stacking energy: -128.623
Base-Backbone interact. energy: -1.627
local terms energy: -132.242808
where:
bonds (distance) C4'-P energy: -21.918
bonds (distance) P-C4' energy: -29.298
flat angles C4'-P-C4' energy: -28.738
flat angles P-C4'-P energy: -12.726
tors. eta vs tors. theta energy: -39.562
Dist. restrs. and SS energy: 6.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -455.200398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.200398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.667444 (E_RNA)
where:
Base-Base interactions energy: -330.981
where: short stacking energy: -131.800
Base-Backbone interact. energy: -0.919
local terms energy: -126.767320
where:
bonds (distance) C4'-P energy: -19.331
bonds (distance) P-C4' energy: -22.647
flat angles C4'-P-C4' energy: -24.745
flat angles P-C4'-P energy: -21.649
tors. eta vs tors. theta energy: -38.395
Dist. restrs. and SS energy: 3.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -469.407832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.407832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.702631 (E_RNA)
where:
Base-Base interactions energy: -354.629
where: short stacking energy: -136.638
Base-Backbone interact. energy: 1.979
local terms energy: -117.783111
where:
bonds (distance) C4'-P energy: -12.548
bonds (distance) P-C4' energy: -19.951
flat angles C4'-P-C4' energy: -27.367
flat angles P-C4'-P energy: -16.642
tors. eta vs tors. theta energy: -41.275
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -415.456466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.456466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.278679 (E_RNA)
where:
Base-Base interactions energy: -304.143
where: short stacking energy: -109.720
Base-Backbone interact. energy: 7.043
local terms energy: -126.178882
where:
bonds (distance) C4'-P energy: -21.824
bonds (distance) P-C4' energy: -26.668
flat angles C4'-P-C4' energy: -22.726
flat angles P-C4'-P energy: -20.383
tors. eta vs tors. theta energy: -34.578
Dist. restrs. and SS energy: 7.822 (S_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: 91
Temperature: 0.900000
Total energy: -575.882889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.882889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.175012 (E_RNA)
where:
Base-Base interactions energy: -416.275
where: short stacking energy: -164.131
Base-Backbone interact. energy: -0.004
local terms energy: -160.042624
where:
bonds (distance) C4'-P energy: -22.847
bonds (distance) P-C4' energy: -28.900
flat angles C4'-P-C4' energy: -31.577
flat angles P-C4'-P energy: -24.958
tors. eta vs tors. theta energy: -51.761
Dist. restrs. and SS energy: 0.292 (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: 91
Temperature: 0.950000
Total energy: -564.329497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.329497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.940086 (E_RNA)
where:
Base-Base interactions energy: -405.834
where: short stacking energy: -165.490
Base-Backbone interact. energy: -0.002
local terms energy: -159.104417
where:
bonds (distance) C4'-P energy: -23.611
bonds (distance) P-C4' energy: -30.576
flat angles C4'-P-C4' energy: -31.423
flat angles P-C4'-P energy: -24.580
tors. eta vs tors. theta energy: -48.915
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -566.552006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.552006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.974005 (E_RNA)
where:
Base-Base interactions energy: -410.382
where: short stacking energy: -161.207
Base-Backbone interact. energy: -0.004
local terms energy: -156.587522
where:
bonds (distance) C4'-P energy: -23.250
bonds (distance) P-C4' energy: -32.595
flat angles C4'-P-C4' energy: -29.891
flat angles P-C4'-P energy: -24.707
tors. eta vs tors. theta energy: -46.144
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: 1
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -537.288967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.288967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.095815 (E_RNA)
where:
Base-Base interactions energy: -387.184
where: short stacking energy: -159.335
Base-Backbone interact. energy: -0.464
local terms energy: -150.448215
where:
bonds (distance) C4'-P energy: -25.738
bonds (distance) P-C4' energy: -29.913
flat angles C4'-P-C4' energy: -32.960
flat angles P-C4'-P energy: -14.376
tors. eta vs tors. theta energy: -47.462
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -546.475712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.475712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.769683 (E_RNA)
where:
Base-Base interactions energy: -394.257
where: short stacking energy: -156.171
Base-Backbone interact. energy: -0.162
local terms energy: -152.554516
where:
bonds (distance) C4'-P energy: -24.028
bonds (distance) P-C4' energy: -25.480
flat angles C4'-P-C4' energy: -33.886
flat angles P-C4'-P energy: -24.667
tors. eta vs tors. theta energy: -44.492
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -532.594213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.594213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.679654 (E_RNA)
where:
Base-Base interactions energy: -389.616
where: short stacking energy: -158.741
Base-Backbone interact. energy: -0.025
local terms energy: -144.038637
where:
bonds (distance) C4'-P energy: -21.420
bonds (distance) P-C4' energy: -23.737
flat angles C4'-P-C4' energy: -27.921
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -49.161
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: 7, replica: 8
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -455.824275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.824275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.212492 (E_RNA)
where:
Base-Base interactions energy: -318.530
where: short stacking energy: -125.087
Base-Backbone interact. energy: 0.236
local terms energy: -137.918944
where:
bonds (distance) C4'-P energy: -27.710
bonds (distance) P-C4' energy: -24.532
flat angles C4'-P-C4' energy: -29.890
flat angles P-C4'-P energy: -21.649
tors. eta vs tors. theta energy: -34.137
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: 3
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -443.348222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.348222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.084541 (E_RNA)
where:
Base-Base interactions energy: -329.942
where: short stacking energy: -128.574
Base-Backbone interact. energy: 0.119
local terms energy: -117.904270
where:
bonds (distance) C4'-P energy: -25.825
bonds (distance) P-C4' energy: -18.133
flat angles C4'-P-C4' energy: -26.033
flat angles P-C4'-P energy: -15.595
tors. eta vs tors. theta energy: -32.319
Dist. restrs. and SS energy: 3.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -450.765891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.765891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.113549 (E_RNA)
where:
Base-Base interactions energy: -322.554
where: short stacking energy: -114.818
Base-Backbone interact. energy: -0.163
local terms energy: -129.396895
where:
bonds (distance) C4'-P energy: -21.677
bonds (distance) P-C4' energy: -27.041
flat angles C4'-P-C4' energy: -29.344
flat angles P-C4'-P energy: -19.337
tors. eta vs tors. theta energy: -31.998
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: 10, replica: 6
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -417.044568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.044568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.767261 (E_RNA)
where:
Base-Base interactions energy: -305.365
where: short stacking energy: -108.114
Base-Backbone interact. energy: -0.612
local terms energy: -113.789965
where:
bonds (distance) C4'-P energy: -17.163
bonds (distance) P-C4' energy: -24.353
flat angles C4'-P-C4' energy: -24.614
flat angles P-C4'-P energy: -15.424
tors. eta vs tors. theta energy: -32.236
Dist. restrs. and SS energy: 2.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -574.091804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.091804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.706241 (E_RNA)
where:
Base-Base interactions energy: -412.452
where: short stacking energy: -159.822
Base-Backbone interact. energy: -0.020
local terms energy: -162.234549
where:
bonds (distance) C4'-P energy: -27.892
bonds (distance) P-C4' energy: -25.013
flat angles C4'-P-C4' energy: -31.492
flat angles P-C4'-P energy: -26.758
tors. eta vs tors. theta energy: -51.081
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -569.762119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.762119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.076451 (E_RNA)
where:
Base-Base interactions energy: -417.696
where: short stacking energy: -163.811
Base-Backbone interact. energy: -0.010
local terms energy: -152.369996
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -25.326
flat angles C4'-P-C4' energy: -30.891
flat angles P-C4'-P energy: -19.735
tors. eta vs tors. theta energy: -50.138
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -551.255829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.255829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.511631 (E_RNA)
where:
Base-Base interactions energy: -403.374
where: short stacking energy: -161.387
Base-Backbone interact. energy: -0.244
local terms energy: -147.999925
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -30.432
flat angles C4'-P-C4' energy: -27.570
flat angles P-C4'-P energy: -23.211
tors. eta vs tors. theta energy: -42.947
Dist. restrs. and SS energy: 0.256 (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: 4
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -557.018003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.018003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.133736 (E_RNA)
where:
Base-Base interactions energy: -410.985
where: short stacking energy: -161.942
Base-Backbone interact. energy: -0.240
local terms energy: -146.007106
where:
bonds (distance) C4'-P energy: -22.604
bonds (distance) P-C4' energy: -26.275
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -19.918
tors. eta vs tors. theta energy: -46.258
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -544.989598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.989598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.783500 (E_RNA)
where:
Base-Base interactions energy: -394.800
where: short stacking energy: -158.224
Base-Backbone interact. energy: -0.375
local terms energy: -150.608178
where:
bonds (distance) C4'-P energy: -26.295
bonds (distance) P-C4' energy: -24.483
flat angles C4'-P-C4' energy: -29.577
flat angles P-C4'-P energy: -19.729
tors. eta vs tors. theta energy: -50.524
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -537.599141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.599141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.835306 (E_RNA)
where:
Base-Base interactions energy: -385.508
where: short stacking energy: -146.610
Base-Backbone interact. energy: -0.005
local terms energy: -152.321720
where:
bonds (distance) C4'-P energy: -27.108
bonds (distance) P-C4' energy: -27.446
flat angles C4'-P-C4' energy: -33.030
flat angles P-C4'-P energy: -22.577
tors. eta vs tors. theta energy: -42.161
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: 92
Temperature: 1.200000
Total energy: -463.169606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.169606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.565854 (E_RNA)
where:
Base-Base interactions energy: -327.602
where: short stacking energy: -124.536
Base-Backbone interact. energy: 0.740
local terms energy: -138.846767
where:
bonds (distance) C4'-P energy: -28.788
bonds (distance) P-C4' energy: -27.798
flat angles C4'-P-C4' energy: -28.417
flat angles P-C4'-P energy: -19.761
tors. eta vs tors. theta energy: -34.083
Dist. restrs. and SS energy: 2.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -445.017912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.017912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.514684 (E_RNA)
where:
Base-Base interactions energy: -314.199
where: short stacking energy: -123.727
Base-Backbone interact. energy: -0.152
local terms energy: -135.163690
where:
bonds (distance) C4'-P energy: -29.099
bonds (distance) P-C4' energy: -25.183
flat angles C4'-P-C4' energy: -29.143
flat angles P-C4'-P energy: -19.665
tors. eta vs tors. theta energy: -32.073
Dist. restrs. and SS energy: 4.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -441.639652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.639652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.888352 (E_RNA)
where:
Base-Base interactions energy: -326.052
where: short stacking energy: -116.726
Base-Backbone interact. energy: -0.070
local terms energy: -116.767152
where:
bonds (distance) C4'-P energy: -18.525
bonds (distance) P-C4' energy: -27.709
flat angles C4'-P-C4' energy: -23.770
flat angles P-C4'-P energy: -8.532
tors. eta vs tors. theta energy: -38.232
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -423.985157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.985157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.296578 (E_RNA)
where:
Base-Base interactions energy: -317.191
where: short stacking energy: -129.289
Base-Backbone interact. energy: -0.717
local terms energy: -108.388500
where:
bonds (distance) C4'-P energy: -14.935
bonds (distance) P-C4' energy: -20.660
flat angles C4'-P-C4' energy: -25.173
flat angles P-C4'-P energy: -15.680
tors. eta vs tors. theta energy: -31.941
Dist. restrs. and SS energy: 2.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -572.146243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.146243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.340769 (E_RNA)
where:
Base-Base interactions energy: -407.940
where: short stacking energy: -164.821
Base-Backbone interact. energy: -0.000
local terms energy: -164.626939
where:
bonds (distance) C4'-P energy: -27.666
bonds (distance) P-C4' energy: -28.511
flat angles C4'-P-C4' energy: -34.267
flat angles P-C4'-P energy: -22.137
tors. eta vs tors. theta energy: -52.046
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -557.105400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.105400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.756534 (E_RNA)
where:
Base-Base interactions energy: -390.428
where: short stacking energy: -155.694
Base-Backbone interact. energy: -0.157
local terms energy: -167.445729
where:
bonds (distance) C4'-P energy: -30.346
bonds (distance) P-C4' energy: -31.318
flat angles C4'-P-C4' energy: -35.754
flat angles P-C4'-P energy: -23.277
tors. eta vs tors. theta energy: -46.750
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -550.407540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.407540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.535507 (E_RNA)
where:
Base-Base interactions energy: -387.729
where: short stacking energy: -152.168
Base-Backbone interact. energy: -0.011
local terms energy: -162.795439
where:
bonds (distance) C4'-P energy: -28.002
bonds (distance) P-C4' energy: -27.058
flat angles C4'-P-C4' energy: -34.942
flat angles P-C4'-P energy: -25.200
tors. eta vs tors. theta energy: -47.594
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: 4, replica: 2
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -551.898719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.898719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.088574 (E_RNA)
where:
Base-Base interactions energy: -401.533
where: short stacking energy: -157.392
Base-Backbone interact. energy: -0.071
local terms energy: -150.484971
where:
bonds (distance) C4'-P energy: -25.924
bonds (distance) P-C4' energy: -26.126
flat angles C4'-P-C4' energy: -27.370
flat angles P-C4'-P energy: -23.034
tors. eta vs tors. theta energy: -48.031
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: 93
Temperature: 1.100000
Total energy: -544.655402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.655402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.871421 (E_RNA)
where:
Base-Base interactions energy: -385.778
where: short stacking energy: -150.970
Base-Backbone interact. energy: -0.283
local terms energy: -158.810251
where:
bonds (distance) C4'-P energy: -27.605
bonds (distance) P-C4' energy: -31.217
flat angles C4'-P-C4' energy: -34.665
flat angles P-C4'-P energy: -18.609
tors. eta vs tors. theta energy: -46.714
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: 8
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -455.895369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.895369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.753762 (E_RNA)
where:
Base-Base interactions energy: -336.748
where: short stacking energy: -124.753
Base-Backbone interact. energy: -0.646
local terms energy: -121.924795
where:
bonds (distance) C4'-P energy: -27.348
bonds (distance) P-C4' energy: -19.271
flat angles C4'-P-C4' energy: -31.225
flat angles P-C4'-P energy: -14.195
tors. eta vs tors. theta energy: -29.886
Dist. restrs. and SS energy: 2.858 (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: 5
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -531.383534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.383534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.178747 (E_RNA)
where:
Base-Base interactions energy: -383.446
where: short stacking energy: -151.172
Base-Backbone interact. energy: -0.311
local terms energy: -149.145219
where:
bonds (distance) C4'-P energy: -25.937
bonds (distance) P-C4' energy: -23.988
flat angles C4'-P-C4' energy: -32.737
flat angles P-C4'-P energy: -20.125
tors. eta vs tors. theta energy: -46.359
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -445.571246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.571246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.389094 (E_RNA)
where:
Base-Base interactions energy: -320.954
where: short stacking energy: -121.967
Base-Backbone interact. energy: -0.067
local terms energy: -127.367902
where:
bonds (distance) C4'-P energy: -19.670
bonds (distance) P-C4' energy: -26.771
flat angles C4'-P-C4' energy: -28.923
flat angles P-C4'-P energy: -19.640
tors. eta vs tors. theta energy: -32.364
Dist. restrs. and SS energy: 2.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -483.061167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.061167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.626351 (E_RNA)
where:
Base-Base interactions energy: -349.862
where: short stacking energy: -131.199
Base-Backbone interact. energy: -0.830
local terms energy: -132.934150
where:
bonds (distance) C4'-P energy: -22.152
bonds (distance) P-C4' energy: -23.166
flat angles C4'-P-C4' energy: -26.979
flat angles P-C4'-P energy: -18.819
tors. eta vs tors. theta energy: -41.819
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -438.410760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.410760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.153538 (E_RNA)
where:
Base-Base interactions energy: -335.870
where: short stacking energy: -128.696
Base-Backbone interact. energy: 0.300
local terms energy: -109.583803
where:
bonds (distance) C4'-P energy: -20.674
bonds (distance) P-C4' energy: -20.968
flat angles C4'-P-C4' energy: -24.770
flat angles P-C4'-P energy: -5.489
tors. eta vs tors. theta energy: -37.683
Dist. restrs. and SS energy: 6.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -574.269841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.269841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.639891 (E_RNA)
where:
Base-Base interactions energy: -416.315
where: short stacking energy: -161.423
Base-Backbone interact. energy: -0.001
local terms energy: -159.077219
where:
bonds (distance) C4'-P energy: -27.244
bonds (distance) P-C4' energy: -25.926
flat angles C4'-P-C4' energy: -31.777
flat angles P-C4'-P energy: -25.508
tors. eta vs tors. theta energy: -48.622
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -567.380777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.380777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.642272 (E_RNA)
where:
Base-Base interactions energy: -405.635
where: short stacking energy: -154.378
Base-Backbone interact. energy: -0.002
local terms energy: -162.316537
where:
bonds (distance) C4'-P energy: -31.269
bonds (distance) P-C4' energy: -24.989
flat angles C4'-P-C4' energy: -28.990
flat angles P-C4'-P energy: -27.434
tors. eta vs tors. theta energy: -49.635
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -541.734026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.734026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.916287 (E_RNA)
where:
Base-Base interactions energy: -399.658
where: short stacking energy: -158.399
Base-Backbone interact. energy: -0.101
local terms energy: -142.157512
where:
bonds (distance) C4'-P energy: -14.661
bonds (distance) P-C4' energy: -27.028
flat angles C4'-P-C4' energy: -30.467
flat angles P-C4'-P energy: -22.153
tors. eta vs tors. theta energy: -47.848
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: 2
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -554.686781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.686781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.886845 (E_RNA)
where:
Base-Base interactions energy: -395.267
where: short stacking energy: -159.621
Base-Backbone interact. energy: -0.002
local terms energy: -159.617272
where:
bonds (distance) C4'-P energy: -31.653
bonds (distance) P-C4' energy: -29.926
flat angles C4'-P-C4' energy: -29.679
flat angles P-C4'-P energy: -19.238
tors. eta vs tors. theta energy: -49.121
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: 4
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -542.388421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.388421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.702135 (E_RNA)
where:
Base-Base interactions energy: -390.831
where: short stacking energy: -153.132
Base-Backbone interact. energy: -0.042
local terms energy: -151.828965
where:
bonds (distance) C4'-P energy: -25.342
bonds (distance) P-C4' energy: -22.392
flat angles C4'-P-C4' energy: -31.652
flat angles P-C4'-P energy: -25.212
tors. eta vs tors. theta energy: -47.230
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: 6, replica: 8
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -492.193004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.193004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.603328 (E_RNA)
where:
Base-Base interactions energy: -353.079
where: short stacking energy: -135.494
Base-Backbone interact. energy: 0.533
local terms energy: -140.057664
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -25.966
flat angles C4'-P-C4' energy: -23.999
flat angles P-C4'-P energy: -23.878
tors. eta vs tors. theta energy: -38.312
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: 7, replica: 5
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -527.080352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.080352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.617382 (E_RNA)
where:
Base-Base interactions energy: -375.218
where: short stacking energy: -147.649
Base-Backbone interact. energy: -0.143
local terms energy: -152.256506
where:
bonds (distance) C4'-P energy: -28.760
bonds (distance) P-C4' energy: -30.270
flat angles C4'-P-C4' energy: -31.646
flat angles P-C4'-P energy: -21.149
tors. eta vs tors. theta energy: -40.431
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: 3
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -444.278430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.278430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.044630 (E_RNA)
where:
Base-Base interactions energy: -317.505
where: short stacking energy: -121.207
Base-Backbone interact. energy: 1.566
local terms energy: -130.105162
where:
bonds (distance) C4'-P energy: -17.823
bonds (distance) P-C4' energy: -31.180
flat angles C4'-P-C4' energy: -30.944
flat angles P-C4'-P energy: -18.112
tors. eta vs tors. theta energy: -32.046
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -502.072266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.072266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.721886 (E_RNA)
where:
Base-Base interactions energy: -361.558
where: short stacking energy: -139.279
Base-Backbone interact. energy: -0.078
local terms energy: -141.086203
where:
bonds (distance) C4'-P energy: -23.634
bonds (distance) P-C4' energy: -24.994
flat angles C4'-P-C4' energy: -29.857
flat angles P-C4'-P energy: -22.786
tors. eta vs tors. theta energy: -39.815
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: 10, replica: 6
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -458.035507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.035507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.291480 (E_RNA)
where:
Base-Base interactions energy: -341.076
where: short stacking energy: -119.418
Base-Backbone interact. energy: -0.345
local terms energy: -123.221065
where:
bonds (distance) C4'-P energy: -19.824
bonds (distance) P-C4' energy: -30.808
flat angles C4'-P-C4' energy: -23.056
flat angles P-C4'-P energy: -16.748
tors. eta vs tors. theta energy: -32.786
Dist. restrs. and SS energy: 5.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -565.636524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.636524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.975127 (E_RNA)
where:
Base-Base interactions energy: -412.622
where: short stacking energy: -165.384
Base-Backbone interact. energy: -0.124
local terms energy: -153.229583
where:
bonds (distance) C4'-P energy: -25.784
bonds (distance) P-C4' energy: -24.972
flat angles C4'-P-C4' energy: -31.541
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -47.990
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -568.426207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.426207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.784248 (E_RNA)
where:
Base-Base interactions energy: -408.092
where: short stacking energy: -162.624
Base-Backbone interact. energy: -0.015
local terms energy: -160.677570
where:
bonds (distance) C4'-P energy: -30.532
bonds (distance) P-C4' energy: -25.120
flat angles C4'-P-C4' energy: -35.391
flat angles P-C4'-P energy: -22.596
tors. eta vs tors. theta energy: -47.039
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -537.137925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.137925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.292759 (E_RNA)
where:
Base-Base interactions energy: -392.628
where: short stacking energy: -154.866
Base-Backbone interact. energy: -0.264
local terms energy: -144.400332
where:
bonds (distance) C4'-P energy: -21.357
bonds (distance) P-C4' energy: -24.187
flat angles C4'-P-C4' energy: -33.732
flat angles P-C4'-P energy: -19.688
tors. eta vs tors. theta energy: -45.436
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -555.427650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.427650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.565055 (E_RNA)
where:
Base-Base interactions energy: -405.044
where: short stacking energy: -157.767
Base-Backbone interact. energy: -0.533
local terms energy: -150.456139
where:
bonds (distance) C4'-P energy: -21.079
bonds (distance) P-C4' energy: -24.945
flat angles C4'-P-C4' energy: -29.127
flat angles P-C4'-P energy: -26.445
tors. eta vs tors. theta energy: -48.861
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -546.843293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.843293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.130757 (E_RNA)
where:
Base-Base interactions energy: -398.571
where: short stacking energy: -156.575
Base-Backbone interact. energy: -0.005
local terms energy: -148.554025
where:
bonds (distance) C4'-P energy: -25.947
bonds (distance) P-C4' energy: -21.097
flat angles C4'-P-C4' energy: -30.469
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -49.875
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: 5
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -535.124006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.124006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.481770 (E_RNA)
where:
Base-Base interactions energy: -377.976
where: short stacking energy: -147.039
Base-Backbone interact. energy: -0.022
local terms energy: -157.484106
where:
bonds (distance) C4'-P energy: -29.096
bonds (distance) P-C4' energy: -26.690
flat angles C4'-P-C4' energy: -29.925
flat angles P-C4'-P energy: -26.417
tors. eta vs tors. theta energy: -45.358
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: 7, replica: 8
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -489.842935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.842935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.534793 (E_RNA)
where:
Base-Base interactions energy: -357.772
where: short stacking energy: -128.287
Base-Backbone interact. energy: 0.834
local terms energy: -133.596821
where:
bonds (distance) C4'-P energy: -23.652
bonds (distance) P-C4' energy: -27.168
flat angles C4'-P-C4' energy: -25.814
flat angles P-C4'-P energy: -22.585
tors. eta vs tors. theta energy: -34.378
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -500.453787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.453787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.096792 (E_RNA)
where:
Base-Base interactions energy: -370.453
where: short stacking energy: -141.847
Base-Backbone interact. energy: 2.277
local terms energy: -132.921492
where:
bonds (distance) C4'-P energy: -27.060
bonds (distance) P-C4' energy: -25.216
flat angles C4'-P-C4' energy: -22.423
flat angles P-C4'-P energy: -17.930
tors. eta vs tors. theta energy: -40.292
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: 9, replica: 3
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -444.238414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.238414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.173755 (E_RNA)
where:
Base-Base interactions energy: -327.179
where: short stacking energy: -120.335
Base-Backbone interact. energy: 0.914
local terms energy: -121.908938
where:
bonds (distance) C4'-P energy: -23.095
bonds (distance) P-C4' energy: -27.567
flat angles C4'-P-C4' energy: -19.352
flat angles P-C4'-P energy: -18.315
tors. eta vs tors. theta energy: -33.580
Dist. restrs. and SS energy: 3.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -434.223609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.223609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.618031 (E_RNA)
where:
Base-Base interactions energy: -323.605
where: short stacking energy: -113.033
Base-Backbone interact. energy: -0.229
local terms energy: -112.783636
where:
bonds (distance) C4'-P energy: -26.851
bonds (distance) P-C4' energy: -17.341
flat angles C4'-P-C4' energy: -28.382
flat angles P-C4'-P energy: -9.493
tors. eta vs tors. theta energy: -30.717
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -568.605133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.605133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.163821 (E_RNA)
where:
Base-Base interactions energy: -405.003
where: short stacking energy: -161.459
Base-Backbone interact. energy: -0.183
local terms energy: -164.516021
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -32.897
flat angles P-C4'-P energy: -26.856
tors. eta vs tors. theta energy: -50.359
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -565.840034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.840034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.985904 (E_RNA)
where:
Base-Base interactions energy: -405.334
where: short stacking energy: -161.817
Base-Backbone interact. energy: -0.120
local terms energy: -160.532249
where:
bonds (distance) C4'-P energy: -27.257
bonds (distance) P-C4' energy: -31.661
flat angles C4'-P-C4' energy: -32.335
flat angles P-C4'-P energy: -21.118
tors. eta vs tors. theta energy: -48.162
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: 1
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -547.290670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.290670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.658116 (E_RNA)
where:
Base-Base interactions energy: -395.567
where: short stacking energy: -163.701
Base-Backbone interact. energy: -0.003
local terms energy: -152.088834
where:
bonds (distance) C4'-P energy: -23.176
bonds (distance) P-C4' energy: -28.352
flat angles C4'-P-C4' energy: -26.139
flat angles P-C4'-P energy: -26.606
tors. eta vs tors. theta energy: -47.816
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: 4
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -551.070245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.070245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.384349 (E_RNA)
where:
Base-Base interactions energy: -384.958
where: short stacking energy: -159.344
Base-Backbone interact. energy: -0.005
local terms energy: -166.420794
where:
bonds (distance) C4'-P energy: -24.036
bonds (distance) P-C4' energy: -29.445
flat angles C4'-P-C4' energy: -34.288
flat angles P-C4'-P energy: -26.187
tors. eta vs tors. theta energy: -52.465
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: 2
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -551.876710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.876710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.117353 (E_RNA)
where:
Base-Base interactions energy: -392.273
where: short stacking energy: -153.631
Base-Backbone interact. energy: -0.003
local terms energy: -159.842022
where:
bonds (distance) C4'-P energy: -23.667
bonds (distance) P-C4' energy: -27.859
flat angles C4'-P-C4' energy: -33.799
flat angles P-C4'-P energy: -25.533
tors. eta vs tors. theta energy: -48.984
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -535.547748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.547748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.870879 (E_RNA)
where:
Base-Base interactions energy: -381.123
where: short stacking energy: -148.908
Base-Backbone interact. energy: -0.000
local terms energy: -154.746953
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -22.074
flat angles C4'-P-C4' energy: -34.307
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -46.989
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: 9
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -515.568322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.568322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.919910 (E_RNA)
where:
Base-Base interactions energy: -375.711
where: short stacking energy: -146.653
Base-Backbone interact. energy: 1.249
local terms energy: -141.457239
where:
bonds (distance) C4'-P energy: -23.805
bonds (distance) P-C4' energy: -29.109
flat angles C4'-P-C4' energy: -29.822
flat angles P-C4'-P energy: -18.091
tors. eta vs tors. theta energy: -40.630
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: 8, replica: 8
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -467.825965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.825965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.706312 (E_RNA)
where:
Base-Base interactions energy: -341.952
where: short stacking energy: -131.455
Base-Backbone interact. energy: 0.030
local terms energy: -126.784820
where:
bonds (distance) C4'-P energy: -23.652
bonds (distance) P-C4' energy: -20.299
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -17.092
tors. eta vs tors. theta energy: -34.954
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -441.326169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.326169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.171705 (E_RNA)
where:
Base-Base interactions energy: -319.761
where: short stacking energy: -108.835
Base-Backbone interact. energy: -0.392
local terms energy: -122.018717
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -21.641
flat angles C4'-P-C4' energy: -27.169
flat angles P-C4'-P energy: -16.807
tors. eta vs tors. theta energy: -32.114
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -440.115328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.115328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.257218 (E_RNA)
where:
Base-Base interactions energy: -320.833
where: short stacking energy: -126.869
Base-Backbone interact. energy: 1.088
local terms energy: -122.512216
where:
bonds (distance) C4'-P energy: -22.297
bonds (distance) P-C4' energy: -22.836
flat angles C4'-P-C4' energy: -32.139
flat angles P-C4'-P energy: -13.285
tors. eta vs tors. theta energy: -31.956
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -571.094465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.094465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.473539 (E_RNA)
where:
Base-Base interactions energy: -401.556
where: short stacking energy: -162.729
Base-Backbone interact. energy: -0.295
local terms energy: -169.622482
where:
bonds (distance) C4'-P energy: -32.457
bonds (distance) P-C4' energy: -29.417
flat angles C4'-P-C4' energy: -34.944
flat angles P-C4'-P energy: -23.135
tors. eta vs tors. theta energy: -49.669
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: 7
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -561.062973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.062973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.807116 (E_RNA)
where:
Base-Base interactions energy: -410.527
where: short stacking energy: -160.520
Base-Backbone interact. energy: -0.022
local terms energy: -151.258418
where:
bonds (distance) C4'-P energy: -23.994
bonds (distance) P-C4' energy: -27.246
flat angles C4'-P-C4' energy: -30.249
flat angles P-C4'-P energy: -21.267
tors. eta vs tors. theta energy: -48.502
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -545.920456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.920456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.105199 (E_RNA)
where:
Base-Base interactions energy: -394.334
where: short stacking energy: -150.257
Base-Backbone interact. energy: -0.141
local terms energy: -151.630042
where:
bonds (distance) C4'-P energy: -25.518
bonds (distance) P-C4' energy: -25.226
flat angles C4'-P-C4' energy: -31.226
flat angles P-C4'-P energy: -26.101
tors. eta vs tors. theta energy: -43.559
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -560.958598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.958598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.264912 (E_RNA)
where:
Base-Base interactions energy: -398.660
where: short stacking energy: -158.270
Base-Backbone interact. energy: -0.220
local terms energy: -162.385044
where:
bonds (distance) C4'-P energy: -25.387
bonds (distance) P-C4' energy: -30.906
flat angles C4'-P-C4' energy: -34.554
flat angles P-C4'-P energy: -22.269
tors. eta vs tors. theta energy: -49.268
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: 4
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -548.429070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.429070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.077891 (E_RNA)
where:
Base-Base interactions energy: -397.358
where: short stacking energy: -160.584
Base-Backbone interact. energy: -0.001
local terms energy: -151.719142
where:
bonds (distance) C4'-P energy: -24.988
bonds (distance) P-C4' energy: -21.373
flat angles C4'-P-C4' energy: -33.344
flat angles P-C4'-P energy: -23.873
tors. eta vs tors. theta energy: -48.141
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: 5
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -558.003387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.003387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.678505 (E_RNA)
where:
Base-Base interactions energy: -391.584
where: short stacking energy: -156.495
Base-Backbone interact. energy: -0.044
local terms energy: -167.051236
where:
bonds (distance) C4'-P energy: -29.502
bonds (distance) P-C4' energy: -31.002
flat angles C4'-P-C4' energy: -30.652
flat angles P-C4'-P energy: -26.762
tors. eta vs tors. theta energy: -49.133
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -509.449346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.449346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.783215 (E_RNA)
where:
Base-Base interactions energy: -372.556
where: short stacking energy: -144.790
Base-Backbone interact. energy: 1.287
local terms energy: -138.514609
where:
bonds (distance) C4'-P energy: -16.787
bonds (distance) P-C4' energy: -26.033
flat angles C4'-P-C4' energy: -28.473
flat angles P-C4'-P energy: -25.467
tors. eta vs tors. theta energy: -41.755
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: 6
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -466.435372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.435372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.046309 (E_RNA)
where:
Base-Base interactions energy: -339.022
where: short stacking energy: -127.805
Base-Backbone interact. energy: -0.116
local terms energy: -131.571404
where:
bonds (distance) C4'-P energy: -25.082
bonds (distance) P-C4' energy: -22.009
flat angles C4'-P-C4' energy: -28.759
flat angles P-C4'-P energy: -19.814
tors. eta vs tors. theta energy: -35.907
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -442.899932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.899932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.183137 (E_RNA)
where:
Base-Base interactions energy: -323.481
where: short stacking energy: -120.675
Base-Backbone interact. energy: 0.167
local terms energy: -123.431692
where:
bonds (distance) C4'-P energy: -26.661
bonds (distance) P-C4' energy: -15.845
flat angles C4'-P-C4' energy: -25.620
flat angles P-C4'-P energy: -20.529
tors. eta vs tors. theta energy: -34.776
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -437.415981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.415981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.042577 (E_RNA)
where:
Base-Base interactions energy: -326.562
where: short stacking energy: -124.945
Base-Backbone interact. energy: 0.001
local terms energy: -113.929610
where:
bonds (distance) C4'-P energy: -21.238
bonds (distance) P-C4' energy: -19.984
flat angles C4'-P-C4' energy: -25.322
flat angles P-C4'-P energy: -16.695
tors. eta vs tors. theta energy: -30.690
Dist. restrs. and SS energy: 2.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -569.109897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.109897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.327589 (E_RNA)
where:
Base-Base interactions energy: -409.378
where: short stacking energy: -167.199
Base-Backbone interact. energy: -0.003
local terms energy: -159.946378
where:
bonds (distance) C4'-P energy: -27.070
bonds (distance) P-C4' energy: -23.900
flat angles C4'-P-C4' energy: -33.345
flat angles P-C4'-P energy: -24.344
tors. eta vs tors. theta energy: -51.287
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: 98
Temperature: 0.950000
Total energy: -563.948949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.948949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.419663 (E_RNA)
where:
Base-Base interactions energy: -406.620
where: short stacking energy: -164.375
Base-Backbone interact. energy: -0.873
local terms energy: -157.181799
where:
bonds (distance) C4'-P energy: -22.945
bonds (distance) P-C4' energy: -28.657
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -21.590
tors. eta vs tors. theta energy: -51.943
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -556.481141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.481141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.842658 (E_RNA)
where:
Base-Base interactions energy: -396.251
where: short stacking energy: -161.488
Base-Backbone interact. energy: -0.162
local terms energy: -160.430012
where:
bonds (distance) C4'-P energy: -31.898
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -21.328
flat angles P-C4'-P energy: -26.964
tors. eta vs tors. theta energy: -48.911
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -529.095227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.095227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.365155 (E_RNA)
where:
Base-Base interactions energy: -376.150
where: short stacking energy: -152.831
Base-Backbone interact. energy: -0.049
local terms energy: -153.166866
where:
bonds (distance) C4'-P energy: -25.331
bonds (distance) P-C4' energy: -29.463
flat angles C4'-P-C4' energy: -30.709
flat angles P-C4'-P energy: -20.335
tors. eta vs tors. theta energy: -47.330
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: 4
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -540.090554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.090554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.408138 (E_RNA)
where:
Base-Base interactions energy: -382.385
where: short stacking energy: -146.844
Base-Backbone interact. energy: -0.002
local terms energy: -158.021491
where:
bonds (distance) C4'-P energy: -30.517
bonds (distance) P-C4' energy: -29.327
flat angles C4'-P-C4' energy: -27.480
flat angles P-C4'-P energy: -22.289
tors. eta vs tors. theta energy: -48.409
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: 5
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -545.977884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.977884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.628117 (E_RNA)
where:
Base-Base interactions energy: -399.391
where: short stacking energy: -156.210
Base-Backbone interact. energy: -0.005
local terms energy: -147.232429
where:
bonds (distance) C4'-P energy: -21.575
bonds (distance) P-C4' energy: -27.475
flat angles C4'-P-C4' energy: -29.530
flat angles P-C4'-P energy: -21.981
tors. eta vs tors. theta energy: -46.672
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: 7, replica: 9
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -511.396612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.396612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.902041 (E_RNA)
where:
Base-Base interactions energy: -368.437
where: short stacking energy: -144.824
Base-Backbone interact. energy: 1.292
local terms energy: -147.700312
where:
bonds (distance) C4'-P energy: -23.040
bonds (distance) P-C4' energy: -29.788
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -19.238
tors. eta vs tors. theta energy: -43.962
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.943 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -475.144041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.144041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.762115 (E_RNA)
where:
Base-Base interactions energy: -344.308
where: short stacking energy: -135.145
Base-Backbone interact. energy: -0.419
local terms energy: -133.034367
where:
bonds (distance) C4'-P energy: -17.228
bonds (distance) P-C4' energy: -20.185
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -28.689
tors. eta vs tors. theta energy: -36.809
Dist. restrs. and SS energy: 2.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -450.973175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.973175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.893012 (E_RNA)
where:
Base-Base interactions energy: -333.582
where: short stacking energy: -123.601
Base-Backbone interact. energy: -0.733
local terms energy: -119.161994
where:
bonds (distance) C4'-P energy: -25.038
bonds (distance) P-C4' energy: -23.558
flat angles C4'-P-C4' energy: -22.803
flat angles P-C4'-P energy: -11.853
tors. eta vs tors. theta energy: -35.910
Dist. restrs. and SS energy: 1.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -427.268914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.268914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.225741 (E_RNA)
where:
Base-Base interactions energy: -314.744
where: short stacking energy: -118.870
Base-Backbone interact. energy: 0.930
local terms energy: -120.432556
where:
bonds (distance) C4'-P energy: -26.577
bonds (distance) P-C4' energy: -19.226
flat angles C4'-P-C4' energy: -26.777
flat angles P-C4'-P energy: -17.336
tors. eta vs tors. theta energy: -30.516
Dist. restrs. and SS energy: 6.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -574.267170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.267170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.630949 (E_RNA)
where:
Base-Base interactions energy: -410.691
where: short stacking energy: -164.346
Base-Backbone interact. energy: -0.000
local terms energy: -164.141498
where:
bonds (distance) C4'-P energy: -24.299
bonds (distance) P-C4' energy: -26.967
flat angles C4'-P-C4' energy: -34.373
flat angles P-C4'-P energy: -29.081
tors. eta vs tors. theta energy: -49.422
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -572.684405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.684405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.816746 (E_RNA)
where:
Base-Base interactions energy: -409.255
where: short stacking energy: -162.883
Base-Backbone interact. energy: -0.438
local terms energy: -163.529780
where:
bonds (distance) C4'-P energy: -23.573
bonds (distance) P-C4' energy: -31.661
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -25.422
tors. eta vs tors. theta energy: -51.734
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -556.911051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.911051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.097387 (E_RNA)
where:
Base-Base interactions energy: -404.691
where: short stacking energy: -157.988
Base-Backbone interact. energy: -0.002
local terms energy: -152.404203
where:
bonds (distance) C4'-P energy: -27.841
bonds (distance) P-C4' energy: -23.400
flat angles C4'-P-C4' energy: -30.261
flat angles P-C4'-P energy: -23.330
tors. eta vs tors. theta energy: -47.572
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: 4
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -554.850411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.850411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.056921 (E_RNA)
where:
Base-Base interactions energy: -399.111
where: short stacking energy: -156.269
Base-Backbone interact. energy: -0.001
local terms energy: -155.944754
where:
bonds (distance) C4'-P energy: -25.364
bonds (distance) P-C4' energy: -29.431
flat angles C4'-P-C4' energy: -33.608
flat angles P-C4'-P energy: -18.199
tors. eta vs tors. theta energy: -49.343
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: 1
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -524.203799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.203799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.392314 (E_RNA)
where:
Base-Base interactions energy: -386.873
where: short stacking energy: -153.991
Base-Backbone interact. energy: -0.003
local terms energy: -137.516711
where:
bonds (distance) C4'-P energy: -22.676
bonds (distance) P-C4' energy: -20.747
flat angles C4'-P-C4' energy: -26.787
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -43.311
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: 99
Temperature: 1.150000
Total energy: -533.602826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.602826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.392173 (E_RNA)
where:
Base-Base interactions energy: -382.106
where: short stacking energy: -146.076
Base-Backbone interact. energy: -0.009
local terms energy: -152.277583
where:
bonds (distance) C4'-P energy: -29.095
bonds (distance) P-C4' energy: -26.636
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -16.227
tors. eta vs tors. theta energy: -49.358
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -519.179131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.179131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.496600 (E_RNA)
where:
Base-Base interactions energy: -387.164
where: short stacking energy: -152.706
Base-Backbone interact. energy: 1.823
local terms energy: -134.733845
where:
bonds (distance) C4'-P energy: -21.042
bonds (distance) P-C4' energy: -26.351
flat angles C4'-P-C4' energy: -28.518
flat angles P-C4'-P energy: -15.814
tors. eta vs tors. theta energy: -43.009
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -449.973268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.973268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.614977 (E_RNA)
where:
Base-Base interactions energy: -328.486
where: short stacking energy: -116.506
Base-Backbone interact. energy: -0.503
local terms energy: -123.208121
where:
bonds (distance) C4'-P energy: -25.611
bonds (distance) P-C4' energy: -20.700
flat angles C4'-P-C4' energy: -26.275
flat angles P-C4'-P energy: -15.810
tors. eta vs tors. theta energy: -34.812
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -458.990285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.990285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.790307 (E_RNA)
where:
Base-Base interactions energy: -334.682
where: short stacking energy: -122.572
Base-Backbone interact. energy: -0.154
local terms energy: -124.954912
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -23.413
flat angles C4'-P-C4' energy: -29.082
flat angles P-C4'-P energy: -16.503
tors. eta vs tors. theta energy: -32.339
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -452.773485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.773485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.646340 (E_RNA)
where:
Base-Base interactions energy: -325.031
where: short stacking energy: -121.587
Base-Backbone interact. energy: -0.185
local terms energy: -128.430794
where:
bonds (distance) C4'-P energy: -26.868
bonds (distance) P-C4' energy: -25.481
flat angles C4'-P-C4' energy: -24.674
flat angles P-C4'-P energy: -17.522
tors. eta vs tors. theta energy: -33.886
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: 10
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -578.953450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.953450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.088555 (E_RNA)
where:
Base-Base interactions energy: -407.001
where: short stacking energy: -162.876
Base-Backbone interact. energy: -0.001
local terms energy: -172.086152
where:
bonds (distance) C4'-P energy: -31.041
bonds (distance) P-C4' energy: -30.500
flat angles C4'-P-C4' energy: -33.471
flat angles P-C4'-P energy: -24.598
tors. eta vs tors. theta energy: -52.477
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: 7
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -562.969559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.969559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.505949 (E_RNA)
where:
Base-Base interactions energy: -404.834
where: short stacking energy: -166.395
Base-Backbone interact. energy: -0.645
local terms energy: -158.027078
where:
bonds (distance) C4'-P energy: -30.156
bonds (distance) P-C4' energy: -25.157
flat angles C4'-P-C4' energy: -30.583
flat angles P-C4'-P energy: -23.365
tors. eta vs tors. theta energy: -48.766
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -561.838260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.838260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.113296 (E_RNA)
where:
Base-Base interactions energy: -409.569
where: short stacking energy: -160.992
Base-Backbone interact. energy: -0.026
local terms energy: -152.518688
where:
bonds (distance) C4'-P energy: -25.603
bonds (distance) P-C4' energy: -24.507
flat angles C4'-P-C4' energy: -31.939
flat angles P-C4'-P energy: -20.290
tors. eta vs tors. theta energy: -50.180
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: 4
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -544.519380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.519380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.974441 (E_RNA)
where:
Base-Base interactions energy: -404.273
where: short stacking energy: -160.914
Base-Backbone interact. energy: -0.002
local terms energy: -140.698960
where:
bonds (distance) C4'-P energy: -18.273
bonds (distance) P-C4' energy: -19.336
flat angles C4'-P-C4' energy: -31.673
flat angles P-C4'-P energy: -22.877
tors. eta vs tors. theta energy: -48.540
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: 1
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -533.786877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.786877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.073468 (E_RNA)
where:
Base-Base interactions energy: -389.432
where: short stacking energy: -152.043
Base-Backbone interact. energy: -0.684
local terms energy: -143.957610
where:
bonds (distance) C4'-P energy: -26.682
bonds (distance) P-C4' energy: -25.667
flat angles C4'-P-C4' energy: -28.700
flat angles P-C4'-P energy: -21.057
tors. eta vs tors. theta energy: -41.852
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: 5
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -542.198886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.198886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.621884 (E_RNA)
where:
Base-Base interactions energy: -395.891
where: short stacking energy: -153.533
Base-Backbone interact. energy: -0.362
local terms energy: -146.937833
where:
bonds (distance) C4'-P energy: -25.753
bonds (distance) P-C4' energy: -27.330
flat angles C4'-P-C4' energy: -26.372
flat angles P-C4'-P energy: -21.453
tors. eta vs tors. theta energy: -46.030
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -517.167477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.167477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.438492 (E_RNA)
where:
Base-Base interactions energy: -373.319
where: short stacking energy: -142.036
Base-Backbone interact. energy: 0.443
local terms energy: -144.562664
where:
bonds (distance) C4'-P energy: -27.813
bonds (distance) P-C4' energy: -24.155
flat angles C4'-P-C4' energy: -29.118
flat angles P-C4'-P energy: -20.797
tors. eta vs tors. theta energy: -42.680
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: 8, replica: 6
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -467.283889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.283889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.953611 (E_RNA)
where:
Base-Base interactions energy: -347.444
where: short stacking energy: -133.537
Base-Backbone interact. energy: 1.533
local terms energy: -130.042559
where:
bonds (distance) C4'-P energy: -24.028
bonds (distance) P-C4' energy: -19.509
flat angles C4'-P-C4' energy: -31.352
flat angles P-C4'-P energy: -18.869
tors. eta vs tors. theta energy: -36.284
Dist. restrs. and SS energy: 8.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -458.883411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.883411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.277263 (E_RNA)
where:
Base-Base interactions energy: -334.866
where: short stacking energy: -112.721
Base-Backbone interact. energy: 1.856
local terms energy: -126.267188
where:
bonds (distance) C4'-P energy: -20.958
bonds (distance) P-C4' energy: -29.587
flat angles C4'-P-C4' energy: -22.032
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -31.420
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: 10, replica: 3
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -440.279700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.279700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.413305 (E_RNA)
where:
Base-Base interactions energy: -331.266
where: short stacking energy: -113.059
Base-Backbone interact. energy: 1.033
local terms energy: -112.933936
where:
bonds (distance) C4'-P energy: -13.281
bonds (distance) P-C4' energy: -27.102
flat angles C4'-P-C4' energy: -21.949
flat angles P-C4'-P energy: -15.918
tors. eta vs tors. theta energy: -34.684
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -576.866059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.866059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.171923 (E_RNA)
where:
Base-Base interactions energy: -412.946
where: short stacking energy: -169.625
Base-Backbone interact. energy: -0.017
local terms energy: -164.209512
where:
bonds (distance) C4'-P energy: -30.554
bonds (distance) P-C4' energy: -31.108
flat angles C4'-P-C4' energy: -32.685
flat angles P-C4'-P energy: -20.506
tors. eta vs tors. theta energy: -49.356
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: 2
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -570.256795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.256795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.524057 (E_RNA)
where:
Base-Base interactions energy: -414.787
where: short stacking energy: -165.473
Base-Backbone interact. energy: -0.002
local terms energy: -155.734915
where:
bonds (distance) C4'-P energy: -23.303
bonds (distance) P-C4' energy: -24.262
flat angles C4'-P-C4' energy: -33.612
flat angles P-C4'-P energy: -25.124
tors. eta vs tors. theta energy: -49.434
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -558.677155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.677155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.043628 (E_RNA)
where:
Base-Base interactions energy: -412.019
where: short stacking energy: -164.417
Base-Backbone interact. energy: -0.001
local terms energy: -147.022857
where:
bonds (distance) C4'-P energy: -21.179
bonds (distance) P-C4' energy: -24.924
flat angles C4'-P-C4' energy: -29.713
flat angles P-C4'-P energy: -22.609
tors. eta vs tors. theta energy: -48.597
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: 4
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -551.224983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.224983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.253898 (E_RNA)
where:
Base-Base interactions energy: -402.656
where: short stacking energy: -160.585
Base-Backbone interact. energy: 0.096
local terms energy: -150.545830
where:
bonds (distance) C4'-P energy: -24.789
bonds (distance) P-C4' energy: -30.184
flat angles C4'-P-C4' energy: -29.618
flat angles P-C4'-P energy: -17.346
tors. eta vs tors. theta energy: -48.609
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -527.085864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.085864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.214708 (E_RNA)
where:
Base-Base interactions energy: -383.181
where: short stacking energy: -149.606
Base-Backbone interact. energy: 0.674
local terms energy: -144.708630
where:
bonds (distance) C4'-P energy: -24.796
bonds (distance) P-C4' energy: -22.631
flat angles C4'-P-C4' energy: -27.790
flat angles P-C4'-P energy: -24.265
tors. eta vs tors. theta energy: -45.227
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: 9
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -521.372391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.372391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.952221 (E_RNA)
where:
Base-Base interactions energy: -379.307
where: short stacking energy: -149.960
Base-Backbone interact. energy: 3.243
local terms energy: -145.887861
where:
bonds (distance) C4'-P energy: -17.155
bonds (distance) P-C4' energy: -26.833
flat angles C4'-P-C4' energy: -33.498
flat angles P-C4'-P energy: -22.836
tors. eta vs tors. theta energy: -45.566
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -530.786777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.786777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.185615 (E_RNA)
where:
Base-Base interactions energy: -381.821
where: short stacking energy: -155.841
Base-Backbone interact. energy: -0.609
local terms energy: -148.755829
where:
bonds (distance) C4'-P energy: -22.866
bonds (distance) P-C4' energy: -21.210
flat angles C4'-P-C4' energy: -33.626
flat angles P-C4'-P energy: -20.500
tors. eta vs tors. theta energy: -50.553
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -475.209340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.209340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.366721 (E_RNA)
where:
Base-Base interactions energy: -350.715
where: short stacking energy: -131.146
Base-Backbone interact. energy: 0.437
local terms energy: -129.088775
where:
bonds (distance) C4'-P energy: -21.818
bonds (distance) P-C4' energy: -23.300
flat angles C4'-P-C4' energy: -31.670
flat angles P-C4'-P energy: -15.033
tors. eta vs tors. theta energy: -37.267
Dist. restrs. and SS energy: 4.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -479.193499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.193499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.157001 (E_RNA)
where:
Base-Base interactions energy: -352.480
where: short stacking energy: -130.983
Base-Backbone interact. energy: -1.028
local terms energy: -126.648190
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -27.369
flat angles C4'-P-C4' energy: -27.328
flat angles P-C4'-P energy: -13.647
tors. eta vs tors. theta energy: -31.813
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -420.511370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.511370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.017247 (E_RNA)
where:
Base-Base interactions energy: -308.934
where: short stacking energy: -112.309
Base-Backbone interact. energy: 4.253
local terms energy: -119.336501
where:
bonds (distance) C4'-P energy: -15.007
bonds (distance) P-C4' energy: -25.536
flat angles C4'-P-C4' energy: -27.088
flat angles P-C4'-P energy: -17.312
tors. eta vs tors. theta energy: -34.393
Dist. restrs. and SS energy: 3.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -575.410862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.410862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.553342 (E_RNA)
where:
Base-Base interactions energy: -413.821
where: short stacking energy: -169.470
Base-Backbone interact. energy: -0.002
local terms energy: -161.730366
where:
bonds (distance) C4'-P energy: -27.784
bonds (distance) P-C4' energy: -28.124
flat angles C4'-P-C4' energy: -33.713
flat angles P-C4'-P energy: -21.377
tors. eta vs tors. theta energy: -50.732
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: 2, replica: 10
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -565.463906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.463906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.755602 (E_RNA)
where:
Base-Base interactions energy: -394.281
where: short stacking energy: -159.379
Base-Backbone interact. energy: -0.290
local terms energy: -171.232217
where:
bonds (distance) C4'-P energy: -27.659
bonds (distance) P-C4' energy: -31.299
flat angles C4'-P-C4' energy: -35.588
flat angles P-C4'-P energy: -25.672
tors. eta vs tors. theta energy: -51.014
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -566.193122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.193122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.500688 (E_RNA)
where:
Base-Base interactions energy: -400.946
where: short stacking energy: -163.753
Base-Backbone interact. energy: -0.281
local terms energy: -165.853501
where:
bonds (distance) C4'-P energy: -26.443
bonds (distance) P-C4' energy: -34.180
flat angles C4'-P-C4' energy: -31.776
flat angles P-C4'-P energy: -25.147
tors. eta vs tors. theta energy: -48.307
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -545.471594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.471594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.899574 (E_RNA)
where:
Base-Base interactions energy: -389.070
where: short stacking energy: -150.933
Base-Backbone interact. energy: -0.008
local terms energy: -156.821398
where:
bonds (distance) C4'-P energy: -25.046
bonds (distance) P-C4' energy: -29.907
flat angles C4'-P-C4' energy: -32.065
flat angles P-C4'-P energy: -23.313
tors. eta vs tors. theta energy: -46.491
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -527.525097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.525097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.093374 (E_RNA)
where:
Base-Base interactions energy: -387.236
where: short stacking energy: -151.153
Base-Backbone interact. energy: 2.271
local terms energy: -143.128410
where:
bonds (distance) C4'-P energy: -25.725
bonds (distance) P-C4' energy: -23.289
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -18.774
tors. eta vs tors. theta energy: -44.185
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -519.413226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.413226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.486951 (E_RNA)
where:
Base-Base interactions energy: -374.171
where: short stacking energy: -143.657
Base-Backbone interact. energy: 0.438
local terms energy: -145.754404
where:
bonds (distance) C4'-P energy: -23.829
bonds (distance) P-C4' energy: -25.563
flat angles C4'-P-C4' energy: -25.949
flat angles P-C4'-P energy: -25.430
tors. eta vs tors. theta energy: -44.984
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: 5
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -524.944199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.944199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.365584 (E_RNA)
where:
Base-Base interactions energy: -384.270
where: short stacking energy: -156.034
Base-Backbone interact. energy: -0.127
local terms energy: -140.968186
where:
bonds (distance) C4'-P energy: -25.246
bonds (distance) P-C4' energy: -22.046
flat angles C4'-P-C4' energy: -29.403
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -42.764
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: 6
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -460.837383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.837383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.578979 (E_RNA)
where:
Base-Base interactions energy: -335.858
where: short stacking energy: -133.727
Base-Backbone interact. energy: 2.323
local terms energy: -132.043553
where:
bonds (distance) C4'-P energy: -22.913
bonds (distance) P-C4' energy: -22.423
flat angles C4'-P-C4' energy: -27.000
flat angles P-C4'-P energy: -23.558
tors. eta vs tors. theta energy: -36.149
Dist. restrs. and SS energy: 4.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -455.416287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.416287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.862149 (E_RNA)
where:
Base-Base interactions energy: -334.900
where: short stacking energy: -128.091
Base-Backbone interact. energy: -1.163
local terms energy: -120.915946
where:
bonds (distance) C4'-P energy: -14.916
bonds (distance) P-C4' energy: -25.595
flat angles C4'-P-C4' energy: -25.534
flat angles P-C4'-P energy: -19.081
tors. eta vs tors. theta energy: -35.789
Dist. restrs. and SS energy: 1.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -414.842395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.842395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.863677 (E_RNA)
where:
Base-Base interactions energy: -299.990
where: short stacking energy: -103.612
Base-Backbone interact. energy: 1.512
local terms energy: -118.385326
where:
bonds (distance) C4'-P energy: -23.072
bonds (distance) P-C4' energy: -22.224
flat angles C4'-P-C4' energy: -20.897
flat angles P-C4'-P energy: -17.536
tors. eta vs tors. theta energy: -34.656
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -575.125058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.125058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.281566 (E_RNA)
where:
Base-Base interactions energy: -417.189
where: short stacking energy: -160.873
Base-Backbone interact. energy: -0.211
local terms energy: -157.881448
where:
bonds (distance) C4'-P energy: -28.853
bonds (distance) P-C4' energy: -27.442
flat angles C4'-P-C4' energy: -29.748
flat angles P-C4'-P energy: -24.235
tors. eta vs tors. theta energy: -47.603
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -564.810888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.810888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.022847 (E_RNA)
where:
Base-Base interactions energy: -408.406
where: short stacking energy: -165.308
Base-Backbone interact. energy: -0.005
local terms energy: -156.611764
where:
bonds (distance) C4'-P energy: -20.625
bonds (distance) P-C4' energy: -26.192
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -26.934
tors. eta vs tors. theta energy: -50.708
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -566.126936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.126936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.353753 (E_RNA)
where:
Base-Base interactions energy: -406.915
where: short stacking energy: -163.589
Base-Backbone interact. energy: -0.020
local terms energy: -159.521610
where:
bonds (distance) C4'-P energy: -28.154
bonds (distance) P-C4' energy: -24.102
flat angles C4'-P-C4' energy: -32.360
flat angles P-C4'-P energy: -28.700
tors. eta vs tors. theta energy: -46.206
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -537.215056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.215056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.497278 (E_RNA)
where:
Base-Base interactions energy: -388.316
where: short stacking energy: -153.865
Base-Backbone interact. energy: -0.001
local terms energy: -149.180809
where:
bonds (distance) C4'-P energy: -22.211
bonds (distance) P-C4' energy: -24.859
flat angles C4'-P-C4' energy: -32.585
flat angles P-C4'-P energy: -22.935
tors. eta vs tors. theta energy: -46.591
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: 9
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -521.670503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.670503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.445518 (E_RNA)
where:
Base-Base interactions energy: -379.534
where: short stacking energy: -151.816
Base-Backbone interact. energy: 1.174
local terms energy: -144.085699
where:
bonds (distance) C4'-P energy: -23.501
bonds (distance) P-C4' energy: -31.615
flat angles C4'-P-C4' energy: -30.178
flat angles P-C4'-P energy: -14.305
tors. eta vs tors. theta energy: -44.487
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -527.629199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.629199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.232527 (E_RNA)
where:
Base-Base interactions energy: -377.115
where: short stacking energy: -150.394
Base-Backbone interact. energy: -0.048
local terms energy: -151.069946
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -28.946
flat angles C4'-P-C4' energy: -26.821
flat angles P-C4'-P energy: -23.447
tors. eta vs tors. theta energy: -46.974
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -520.809092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.809092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.388715 (E_RNA)
where:
Base-Base interactions energy: -379.346
where: short stacking energy: -150.457
Base-Backbone interact. energy: -0.215
local terms energy: -141.827730
where:
bonds (distance) C4'-P energy: -28.139
bonds (distance) P-C4' energy: -24.447
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -16.350
tors. eta vs tors. theta energy: -42.091
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: 8, replica: 8
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -473.230343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.230343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.242161 (E_RNA)
where:
Base-Base interactions energy: -334.126
where: short stacking energy: -133.880
Base-Backbone interact. energy: -0.500
local terms energy: -141.293838
where:
bonds (distance) C4'-P energy: -22.488
bonds (distance) P-C4' energy: -28.878
flat angles C4'-P-C4' energy: -26.586
flat angles P-C4'-P energy: -24.546
tors. eta vs tors. theta energy: -38.795
Dist. restrs. and SS energy: 2.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -454.793005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.793005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.093231 (E_RNA)
where:
Base-Base interactions energy: -342.452
where: short stacking energy: -129.495
Base-Backbone interact. energy: 2.885
local terms energy: -122.526154
where:
bonds (distance) C4'-P energy: -23.216
bonds (distance) P-C4' energy: -19.591
flat angles C4'-P-C4' energy: -26.540
flat angles P-C4'-P energy: -17.593
tors. eta vs tors. theta energy: -35.587
Dist. restrs. and SS energy: 7.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -433.919120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.919120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.636102 (E_RNA)
where:
Base-Base interactions energy: -321.498
where: short stacking energy: -123.568
Base-Backbone interact. energy: -0.800
local terms energy: -114.338575
where:
bonds (distance) C4'-P energy: -19.024
bonds (distance) P-C4' energy: -11.358
flat angles C4'-P-C4' energy: -30.246
flat angles P-C4'-P energy: -17.831
tors. eta vs tors. theta energy: -35.880
Dist. restrs. and SS energy: 2.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -569.282143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.282143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.436731 (E_RNA)
where:
Base-Base interactions energy: -407.621
where: short stacking energy: -162.409
Base-Backbone interact. energy: -0.123
local terms energy: -162.251065
where:
bonds (distance) C4'-P energy: -29.242
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -32.141
flat angles P-C4'-P energy: -22.607
tors. eta vs tors. theta energy: -49.881
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -565.510948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.510948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.021677 (E_RNA)
where:
Base-Base interactions energy: -400.405
where: short stacking energy: -160.110
Base-Backbone interact. energy: -0.630
local terms energy: -164.987017
where:
bonds (distance) C4'-P energy: -29.076
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -32.274
flat angles P-C4'-P energy: -25.730
tors. eta vs tors. theta energy: -48.352
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -571.512966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.512966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.606041 (E_RNA)
where:
Base-Base interactions energy: -404.966
where: short stacking energy: -160.101
Base-Backbone interact. energy: -0.159
local terms energy: -166.481520
where:
bonds (distance) C4'-P energy: -29.424
bonds (distance) P-C4' energy: -25.535
flat angles C4'-P-C4' energy: -32.721
flat angles P-C4'-P energy: -28.723
tors. eta vs tors. theta energy: -50.080
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: 7
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -539.210951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.210951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.353511 (E_RNA)
where:
Base-Base interactions energy: -401.249
where: short stacking energy: -152.809
Base-Backbone interact. energy: -0.395
local terms energy: -137.709880
where:
bonds (distance) C4'-P energy: -20.841
bonds (distance) P-C4' energy: -22.791
flat angles C4'-P-C4' energy: -29.939
flat angles P-C4'-P energy: -20.410
tors. eta vs tors. theta energy: -43.729
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: 5, replica: 5
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -543.206009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.206009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.620682 (E_RNA)
where:
Base-Base interactions energy: -387.348
where: short stacking energy: -151.014
Base-Backbone interact. energy: -0.123
local terms energy: -156.150286
where:
bonds (distance) C4'-P energy: -26.345
bonds (distance) P-C4' energy: -26.992
flat angles C4'-P-C4' energy: -32.002
flat angles P-C4'-P energy: -25.695
tors. eta vs tors. theta energy: -45.116
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -526.503081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.503081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.796018 (E_RNA)
where:
Base-Base interactions energy: -381.070
where: short stacking energy: -147.354
Base-Backbone interact. energy: 1.314
local terms energy: -147.040045
where:
bonds (distance) C4'-P energy: -31.053
bonds (distance) P-C4' energy: -26.683
flat angles C4'-P-C4' energy: -24.223
flat angles P-C4'-P energy: -20.836
tors. eta vs tors. theta energy: -44.245
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: 7, replica: 1
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -528.355460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.355460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.032568 (E_RNA)
where:
Base-Base interactions energy: -384.009
where: short stacking energy: -157.678
Base-Backbone interact. energy: -0.239
local terms energy: -144.784950
where:
bonds (distance) C4'-P energy: -25.882
bonds (distance) P-C4' energy: -23.869
flat angles C4'-P-C4' energy: -30.428
flat angles P-C4'-P energy: -20.937
tors. eta vs tors. theta energy: -43.668
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: 8, replica: 8
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -470.230518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.230518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.240580 (E_RNA)
where:
Base-Base interactions energy: -341.668
where: short stacking energy: -132.955
Base-Backbone interact. energy: 3.489
local terms energy: -133.181172
where:
bonds (distance) C4'-P energy: -20.340
bonds (distance) P-C4' energy: -27.432
flat angles C4'-P-C4' energy: -28.291
flat angles P-C4'-P energy: -20.475
tors. eta vs tors. theta energy: -36.644
Dist. restrs. and SS energy: 1.010 (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: 3
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -459.474352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.474352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.940226 (E_RNA)
where:
Base-Base interactions energy: -330.024
where: short stacking energy: -122.955
Base-Backbone interact. energy: -1.006
local terms energy: -131.910224
where:
bonds (distance) C4'-P energy: -24.597
bonds (distance) P-C4' energy: -31.177
flat angles C4'-P-C4' energy: -24.623
flat angles P-C4'-P energy: -17.874
tors. eta vs tors. theta energy: -33.640
Dist. restrs. and SS energy: 3.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -439.512911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.512911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.314998 (E_RNA)
where:
Base-Base interactions energy: -322.917
where: short stacking energy: -122.813
Base-Backbone interact. energy: 0.533
local terms energy: -121.931292
where:
bonds (distance) C4'-P energy: -22.191
bonds (distance) P-C4' energy: -25.253
flat angles C4'-P-C4' energy: -30.991
flat angles P-C4'-P energy: -13.954
tors. eta vs tors. theta energy: -29.542
Dist. restrs. and SS energy: 4.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -561.066299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.066299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.383334 (E_RNA)
where:
Base-Base interactions energy: -403.250
where: short stacking energy: -161.286
Base-Backbone interact. energy: -0.576
local terms energy: -157.557909
where:
bonds (distance) C4'-P energy: -23.214
bonds (distance) P-C4' energy: -27.896
flat angles C4'-P-C4' energy: -33.656
flat angles P-C4'-P energy: -27.004
tors. eta vs tors. theta energy: -45.788
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: 2
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -567.063480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.063480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.283029 (E_RNA)
where:
Base-Base interactions energy: -406.715
where: short stacking energy: -167.555
Base-Backbone interact. energy: -0.122
local terms energy: -160.446384
where:
bonds (distance) C4'-P energy: -28.832
bonds (distance) P-C4' energy: -24.980
flat angles C4'-P-C4' energy: -34.057
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -49.943
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: 3, replica: 10
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -558.859114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.859114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.958850 (E_RNA)
where:
Base-Base interactions energy: -404.742
where: short stacking energy: -161.963
Base-Backbone interact. energy: -0.012
local terms energy: -156.074465
where:
bonds (distance) C4'-P energy: -20.895
bonds (distance) P-C4' energy: -24.200
flat angles C4'-P-C4' energy: -31.622
flat angles P-C4'-P energy: -28.535
tors. eta vs tors. theta energy: -50.822
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -546.405164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.405164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.727321 (E_RNA)
where:
Base-Base interactions energy: -395.460
where: short stacking energy: -161.013
Base-Backbone interact. energy: -0.667
local terms energy: -150.884507
where:
bonds (distance) C4'-P energy: -23.416
bonds (distance) P-C4' energy: -23.283
flat angles C4'-P-C4' energy: -30.178
flat angles P-C4'-P energy: -23.395
tors. eta vs tors. theta energy: -50.613
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -546.542396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.542396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.799929 (E_RNA)
where:
Base-Base interactions energy: -388.075
where: short stacking energy: -152.310
Base-Backbone interact. energy: -0.002
local terms energy: -158.723166
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -31.050
flat angles C4'-P-C4' energy: -28.446
flat angles P-C4'-P energy: -25.035
tors. eta vs tors. theta energy: -47.218
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: 1
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -536.836799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.836799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.285377 (E_RNA)
where:
Base-Base interactions energy: -386.870
where: short stacking energy: -148.351
Base-Backbone interact. energy: -0.044
local terms energy: -150.371604
where:
bonds (distance) C4'-P energy: -28.707
bonds (distance) P-C4' energy: -31.273
flat angles C4'-P-C4' energy: -25.574
flat angles P-C4'-P energy: -21.283
tors. eta vs tors. theta energy: -43.534
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -516.370172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.370172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.265446 (E_RNA)
where:
Base-Base interactions energy: -371.802
where: short stacking energy: -141.184
Base-Backbone interact. energy: -0.064
local terms energy: -145.398750
where:
bonds (distance) C4'-P energy: -28.925
bonds (distance) P-C4' energy: -28.964
flat angles C4'-P-C4' energy: -30.594
flat angles P-C4'-P energy: -15.658
tors. eta vs tors. theta energy: -41.258
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -449.314272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.314272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.968930 (E_RNA)
where:
Base-Base interactions energy: -328.283
where: short stacking energy: -122.328
Base-Backbone interact. energy: 2.961
local terms energy: -127.647109
where:
bonds (distance) C4'-P energy: -20.474
bonds (distance) P-C4' energy: -26.371
flat angles C4'-P-C4' energy: -28.255
flat angles P-C4'-P energy: -17.475
tors. eta vs tors. theta energy: -35.073
Dist. restrs. and SS energy: 3.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -451.759699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.759699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.608711 (E_RNA)
where:
Base-Base interactions energy: -330.397
where: short stacking energy: -121.741
Base-Backbone interact. energy: 0.578
local terms energy: -127.405023
where:
bonds (distance) C4'-P energy: -24.729
bonds (distance) P-C4' energy: -24.492
flat angles C4'-P-C4' energy: -24.286
flat angles P-C4'-P energy: -21.539
tors. eta vs tors. theta energy: -32.359
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.615 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -458.156047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.156047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.533505 (E_RNA)
where:
Base-Base interactions energy: -332.376
where: short stacking energy: -129.532
Base-Backbone interact. energy: 0.913
local terms energy: -128.355252
where:
bonds (distance) C4'-P energy: -18.558
bonds (distance) P-C4' energy: -29.382
flat angles C4'-P-C4' energy: -26.910
flat angles P-C4'-P energy: -20.679
tors. eta vs tors. theta energy: -32.826
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -575.183795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.183795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.408156 (E_RNA)
where:
Base-Base interactions energy: -411.514
where: short stacking energy: -162.072
Base-Backbone interact. energy: -0.148
local terms energy: -163.745329
where:
bonds (distance) C4'-P energy: -29.869
bonds (distance) P-C4' energy: -27.677
flat angles C4'-P-C4' energy: -36.849
flat angles P-C4'-P energy: -21.222
tors. eta vs tors. theta energy: -48.129
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -564.368248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.368248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.509123 (E_RNA)
where:
Base-Base interactions energy: -397.375
where: short stacking energy: -157.461
Base-Backbone interact. energy: -0.018
local terms energy: -167.116339
where:
bonds (distance) C4'-P energy: -28.864
bonds (distance) P-C4' energy: -32.087
flat angles C4'-P-C4' energy: -33.775
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -49.851
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: 5
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -562.311757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.311757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.506594 (E_RNA)
where:
Base-Base interactions energy: -402.399
where: short stacking energy: -169.228
Base-Backbone interact. energy: -0.008
local terms energy: -160.124628
where:
bonds (distance) C4'-P energy: -26.681
bonds (distance) P-C4' energy: -29.962
flat angles C4'-P-C4' energy: -30.460
flat angles P-C4'-P energy: -22.336
tors. eta vs tors. theta energy: -50.686
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -559.171560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.171560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.441654 (E_RNA)
where:
Base-Base interactions energy: -396.964
where: short stacking energy: -157.974
Base-Backbone interact. energy: -0.747
local terms energy: -162.063538
where:
bonds (distance) C4'-P energy: -25.897
bonds (distance) P-C4' energy: -34.626
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -48.968
Dist. restrs. and SS energy: 0.270 (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: 106
Temperature: 1.100000
Total energy: -547.292039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.292039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.877352 (E_RNA)
where:
Base-Base interactions energy: -394.758
where: short stacking energy: -156.438
Base-Backbone interact. energy: -0.001
local terms energy: -153.118007
where:
bonds (distance) C4'-P energy: -18.638
bonds (distance) P-C4' energy: -27.398
flat angles C4'-P-C4' energy: -33.694
flat angles P-C4'-P energy: -24.120
tors. eta vs tors. theta energy: -49.268
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: 6, replica: 1
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -533.161793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.161793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.357243 (E_RNA)
where:
Base-Base interactions energy: -392.133
where: short stacking energy: -152.118
Base-Backbone interact. energy: -0.006
local terms energy: -141.218293
where:
bonds (distance) C4'-P energy: -23.405
bonds (distance) P-C4' energy: -21.647
flat angles C4'-P-C4' energy: -25.402
flat angles P-C4'-P energy: -21.749
tors. eta vs tors. theta energy: -49.015
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: 3
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -470.832862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.832862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.948303 (E_RNA)
where:
Base-Base interactions energy: -339.978
where: short stacking energy: -138.017
Base-Backbone interact. energy: 2.123
local terms energy: -141.092907
where:
bonds (distance) C4'-P energy: -22.650
bonds (distance) P-C4' energy: -30.162
flat angles C4'-P-C4' energy: -28.400
flat angles P-C4'-P energy: -21.136
tors. eta vs tors. theta energy: -38.745
Dist. restrs. and SS energy: 8.115 (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: 9
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -520.212151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.212151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.445839 (E_RNA)
where:
Base-Base interactions energy: -372.343
where: short stacking energy: -148.582
Base-Backbone interact. energy: -0.071
local terms energy: -148.031797
where:
bonds (distance) C4'-P energy: -28.643
bonds (distance) P-C4' energy: -28.153
flat angles C4'-P-C4' energy: -29.393
flat angles P-C4'-P energy: -16.042
tors. eta vs tors. theta energy: -45.801
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: 9, replica: 6
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -456.426178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.426178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.020645 (E_RNA)
where:
Base-Base interactions energy: -345.418
where: short stacking energy: -134.428
Base-Backbone interact. energy: -0.903
local terms energy: -113.699732
where:
bonds (distance) C4'-P energy: -14.146
bonds (distance) P-C4' energy: -16.020
flat angles C4'-P-C4' energy: -28.034
flat angles P-C4'-P energy: -18.975
tors. eta vs tors. theta energy: -36.525
Dist. restrs. and SS energy: 3.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -458.762378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.762378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.124967 (E_RNA)
where:
Base-Base interactions energy: -334.250
where: short stacking energy: -125.377
Base-Backbone interact. energy: 1.007
local terms energy: -127.460414
where:
bonds (distance) C4'-P energy: -27.165
bonds (distance) P-C4' energy: -23.205
flat angles C4'-P-C4' energy: -25.089
flat angles P-C4'-P energy: -16.690
tors. eta vs tors. theta energy: -35.312
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -585.158352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.158352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.207716 (E_RNA)
where:
Base-Base interactions energy: -417.668
where: short stacking energy: -166.856
Base-Backbone interact. energy: -0.001
local terms energy: -167.538699
where:
bonds (distance) C4'-P energy: -28.085
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -35.626
flat angles P-C4'-P energy: -24.046
tors. eta vs tors. theta energy: -51.153
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: 5
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -558.558283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.558283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.945138 (E_RNA)
where:
Base-Base interactions energy: -404.418
where: short stacking energy: -165.065
Base-Backbone interact. energy: -0.002
local terms energy: -157.215887
where:
bonds (distance) C4'-P energy: -18.978
bonds (distance) P-C4' energy: -26.916
flat angles C4'-P-C4' energy: -34.634
flat angles P-C4'-P energy: -24.451
tors. eta vs tors. theta energy: -52.236
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.691 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -549.648916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.648916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.168967 (E_RNA)
where:
Base-Base interactions energy: -391.063
where: short stacking energy: -151.762
Base-Backbone interact. energy: -0.068
local terms energy: -159.597276
where:
bonds (distance) C4'-P energy: -26.745
bonds (distance) P-C4' energy: -29.423
flat angles C4'-P-C4' energy: -33.342
flat angles P-C4'-P energy: -26.475
tors. eta vs tors. theta energy: -43.613
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -551.066306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.066306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.278945 (E_RNA)
where:
Base-Base interactions energy: -393.291
where: short stacking energy: -155.558
Base-Backbone interact. energy: -0.000
local terms energy: -157.987249
where:
bonds (distance) C4'-P energy: -30.586
bonds (distance) P-C4' energy: -30.372
flat angles C4'-P-C4' energy: -26.592
flat angles P-C4'-P energy: -22.696
tors. eta vs tors. theta energy: -47.741
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -551.200400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.200400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.419549 (E_RNA)
where:
Base-Base interactions energy: -393.157
where: short stacking energy: -155.878
Base-Backbone interact. energy: -0.001
local terms energy: -158.261601
where:
bonds (distance) C4'-P energy: -28.355
bonds (distance) P-C4' energy: -28.003
flat angles C4'-P-C4' energy: -32.264
flat angles P-C4'-P energy: -22.340
tors. eta vs tors. theta energy: -47.299
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: 1
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -535.144697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.144697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.488516 (E_RNA)
where:
Base-Base interactions energy: -394.553
where: short stacking energy: -152.196
Base-Backbone interact. energy: -0.240
local terms energy: -140.695853
where:
bonds (distance) C4'-P energy: -27.206
bonds (distance) P-C4' energy: -23.010
flat angles C4'-P-C4' energy: -28.181
flat angles P-C4'-P energy: -19.972
tors. eta vs tors. theta energy: -42.326
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: 3
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -479.044344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.044344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.650896 (E_RNA)
where:
Base-Base interactions energy: -355.864
where: short stacking energy: -137.950
Base-Backbone interact. energy: 0.243
local terms energy: -124.029684
where:
bonds (distance) C4'-P energy: -20.960
bonds (distance) P-C4' energy: -27.618
flat angles C4'-P-C4' energy: -25.735
flat angles P-C4'-P energy: -13.829
tors. eta vs tors. theta energy: -35.888
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -519.921393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.921393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.260629 (E_RNA)
where:
Base-Base interactions energy: -366.997
where: short stacking energy: -144.653
Base-Backbone interact. energy: -0.303
local terms energy: -152.961026
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -32.838
flat angles P-C4'-P energy: -23.430
tors. eta vs tors. theta energy: -42.227
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: 9, replica: 6
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -459.555612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.555612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.017945 (E_RNA)
where:
Base-Base interactions energy: -330.382
where: short stacking energy: -123.812
Base-Backbone interact. energy: 1.308
local terms energy: -130.944057
where:
bonds (distance) C4'-P energy: -23.131
bonds (distance) P-C4' energy: -22.842
flat angles C4'-P-C4' energy: -24.889
flat angles P-C4'-P energy: -24.388
tors. eta vs tors. theta energy: -35.694
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -445.495166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.495166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.448775 (E_RNA)
where:
Base-Base interactions energy: -335.234
where: short stacking energy: -119.304
Base-Backbone interact. energy: -0.446
local terms energy: -115.666536
where:
bonds (distance) C4'-P energy: -22.496
bonds (distance) P-C4' energy: -20.000
flat angles C4'-P-C4' energy: -21.340
flat angles P-C4'-P energy: -17.846
tors. eta vs tors. theta energy: -33.984
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.897 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -565.276629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.276629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.375534 (E_RNA)
where:
Base-Base interactions energy: -403.305
where: short stacking energy: -163.084
Base-Backbone interact. energy: -0.004
local terms energy: -162.779335
where:
bonds (distance) C4'-P energy: -28.506
bonds (distance) P-C4' energy: -34.109
flat angles C4'-P-C4' energy: -25.217
flat angles P-C4'-P energy: -24.332
tors. eta vs tors. theta energy: -50.616
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -563.652485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.652485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.392974 (E_RNA)
where:
Base-Base interactions energy: -398.676
where: short stacking energy: -164.148
Base-Backbone interact. energy: -0.016
local terms energy: -165.701023
where:
bonds (distance) C4'-P energy: -29.214
bonds (distance) P-C4' energy: -31.090
flat angles C4'-P-C4' energy: -30.635
flat angles P-C4'-P energy: -24.974
tors. eta vs tors. theta energy: -49.787
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -566.722241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.722241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.931421 (E_RNA)
where:
Base-Base interactions energy: -407.160
where: short stacking energy: -159.118
Base-Backbone interact. energy: -0.124
local terms energy: -159.647247
where:
bonds (distance) C4'-P energy: -32.846
bonds (distance) P-C4' energy: -23.104
flat angles C4'-P-C4' energy: -32.649
flat angles P-C4'-P energy: -24.717
tors. eta vs tors. theta energy: -46.332
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: 4
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -555.081513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.081513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.367939 (E_RNA)
where:
Base-Base interactions energy: -396.111
where: short stacking energy: -158.610
Base-Backbone interact. energy: -0.015
local terms energy: -159.242007
where:
bonds (distance) C4'-P energy: -30.607
bonds (distance) P-C4' energy: -25.579
flat angles C4'-P-C4' energy: -30.594
flat angles P-C4'-P energy: -24.804
tors. eta vs tors. theta energy: -47.658
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: 1
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -537.670807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.670807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.818813 (E_RNA)
where:
Base-Base interactions energy: -389.701
where: short stacking energy: -149.075
Base-Backbone interact. energy: -0.044
local terms energy: -148.074085
where:
bonds (distance) C4'-P energy: -24.931
bonds (distance) P-C4' energy: -23.589
flat angles C4'-P-C4' energy: -30.656
flat angles P-C4'-P energy: -24.739
tors. eta vs tors. theta energy: -44.158
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: 6, replica: 7
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -537.407498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.407498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.508591 (E_RNA)
where:
Base-Base interactions energy: -396.145
where: short stacking energy: -155.478
Base-Backbone interact. energy: -0.029
local terms energy: -141.334200
where:
bonds (distance) C4'-P energy: -18.366
bonds (distance) P-C4' energy: -23.584
flat angles C4'-P-C4' energy: -30.246
flat angles P-C4'-P energy: -22.233
tors. eta vs tors. theta energy: -46.905
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: 9
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -518.202515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.202515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.383397 (E_RNA)
where:
Base-Base interactions energy: -367.195
where: short stacking energy: -141.331
Base-Backbone interact. energy: -0.199
local terms energy: -150.990039
where:
bonds (distance) C4'-P energy: -31.964
bonds (distance) P-C4' energy: -23.566
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -20.961
tors. eta vs tors. theta energy: -43.165
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: 108
Temperature: 1.250000
Total energy: -447.476483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.476483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.417495 (E_RNA)
where:
Base-Base interactions energy: -338.481
where: short stacking energy: -121.740
Base-Backbone interact. energy: 1.282
local terms energy: -116.219086
where:
bonds (distance) C4'-P energy: -23.494
bonds (distance) P-C4' energy: -21.152
flat angles C4'-P-C4' energy: -23.336
flat angles P-C4'-P energy: -12.502
tors. eta vs tors. theta energy: -35.735
Dist. restrs. and SS energy: 5.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -456.936615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.936615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.757097 (E_RNA)
where:
Base-Base interactions energy: -334.010
where: short stacking energy: -127.227
Base-Backbone interact. energy: -0.523
local terms energy: -128.224047
where:
bonds (distance) C4'-P energy: -20.419
bonds (distance) P-C4' energy: -21.130
flat angles C4'-P-C4' energy: -32.009
flat angles P-C4'-P energy: -17.981
tors. eta vs tors. theta energy: -36.686
Dist. restrs. and SS energy: 5.820 (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: 8
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -453.452491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.452491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.803253 (E_RNA)
where:
Base-Base interactions energy: -333.109
where: short stacking energy: -129.131
Base-Backbone interact. energy: -0.932
local terms energy: -121.762855
where:
bonds (distance) C4'-P energy: -17.990
bonds (distance) P-C4' energy: -22.681
flat angles C4'-P-C4' energy: -28.040
flat angles P-C4'-P energy: -19.581
tors. eta vs tors. theta energy: -33.471
Dist. restrs. and SS energy: 2.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -570.966692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.966692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.029425 (E_RNA)
where:
Base-Base interactions energy: -415.240
where: short stacking energy: -166.009
Base-Backbone interact. energy: -0.014
local terms energy: -155.775757
where:
bonds (distance) C4'-P energy: -26.343
bonds (distance) P-C4' energy: -28.033
flat angles C4'-P-C4' energy: -30.643
flat angles P-C4'-P energy: -22.423
tors. eta vs tors. theta energy: -48.335
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: 10
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -566.526927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.526927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.891209 (E_RNA)
where:
Base-Base interactions energy: -408.244
where: short stacking energy: -163.259
Base-Backbone interact. energy: -0.081
local terms energy: -158.566526
where:
bonds (distance) C4'-P energy: -24.614
bonds (distance) P-C4' energy: -34.361
flat angles C4'-P-C4' energy: -31.794
flat angles P-C4'-P energy: -19.112
tors. eta vs tors. theta energy: -48.685
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -552.770777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.770777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.253836 (E_RNA)
where:
Base-Base interactions energy: -394.765
where: short stacking energy: -159.654
Base-Backbone interact. energy: -0.589
local terms energy: -157.900459
where:
bonds (distance) C4'-P energy: -28.153
bonds (distance) P-C4' energy: -27.448
flat angles C4'-P-C4' energy: -32.124
flat angles P-C4'-P energy: -21.915
tors. eta vs tors. theta energy: -48.261
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -554.501294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.501294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.835219 (E_RNA)
where:
Base-Base interactions energy: -394.530
where: short stacking energy: -158.064
Base-Backbone interact. energy: -0.001
local terms energy: -160.304213
where:
bonds (distance) C4'-P energy: -24.235
bonds (distance) P-C4' energy: -30.385
flat angles C4'-P-C4' energy: -30.109
flat angles P-C4'-P energy: -27.108
tors. eta vs tors. theta energy: -48.467
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -535.262050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.262050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.963140 (E_RNA)
where:
Base-Base interactions energy: -386.318
where: short stacking energy: -151.612
Base-Backbone interact. energy: -0.018
local terms energy: -149.627684
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -21.762
flat angles C4'-P-C4' energy: -31.161
flat angles P-C4'-P energy: -24.773
tors. eta vs tors. theta energy: -46.567
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -535.273970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.273970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.593202 (E_RNA)
where:
Base-Base interactions energy: -391.670
where: short stacking energy: -155.079
Base-Backbone interact. energy: -0.004
local terms energy: -143.919800
where:
bonds (distance) C4'-P energy: -25.327
bonds (distance) P-C4' energy: -20.622
flat angles C4'-P-C4' energy: -25.724
flat angles P-C4'-P energy: -23.453
tors. eta vs tors. theta energy: -48.794
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: 7
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -529.160769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.160769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.530791 (E_RNA)
where:
Base-Base interactions energy: -387.572
where: short stacking energy: -147.367
Base-Backbone interact. energy: -0.322
local terms energy: -141.636111
where:
bonds (distance) C4'-P energy: -27.405
bonds (distance) P-C4' energy: -29.457
flat angles C4'-P-C4' energy: -19.379
flat angles P-C4'-P energy: -19.799
tors. eta vs tors. theta energy: -45.597
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: 6
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -482.039272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.039272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.005844 (E_RNA)
where:
Base-Base interactions energy: -344.619
where: short stacking energy: -130.829
Base-Backbone interact. energy: 2.902
local terms energy: -144.288861
where:
bonds (distance) C4'-P energy: -25.588
bonds (distance) P-C4' energy: -21.080
flat angles C4'-P-C4' energy: -31.880
flat angles P-C4'-P energy: -24.530
tors. eta vs tors. theta energy: -41.210
Dist. restrs. and SS energy: 3.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -454.029350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.029350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.638502 (E_RNA)
where:
Base-Base interactions energy: -337.304
where: short stacking energy: -128.852
Base-Backbone interact. energy: 0.429
local terms energy: -117.763445
where:
bonds (distance) C4'-P energy: -20.475
bonds (distance) P-C4' energy: -25.045
flat angles C4'-P-C4' energy: -25.537
flat angles P-C4'-P energy: -16.444
tors. eta vs tors. theta energy: -30.262
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: 10, replica: 8
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -442.780117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.780117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.509714 (E_RNA)
where:
Base-Base interactions energy: -316.766
where: short stacking energy: -110.374
Base-Backbone interact. energy: -0.146
local terms energy: -131.617920
where:
bonds (distance) C4'-P energy: -22.855
bonds (distance) P-C4' energy: -26.250
flat angles C4'-P-C4' energy: -27.404
flat angles P-C4'-P energy: -24.041
tors. eta vs tors. theta energy: -31.068
Dist. restrs. and SS energy: 2.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.021 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -570.534323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.534323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.822094 (E_RNA)
where:
Base-Base interactions energy: -407.527
where: short stacking energy: -166.388
Base-Backbone interact. energy: -0.026
local terms energy: -167.226452
where:
bonds (distance) C4'-P energy: -26.775
bonds (distance) P-C4' energy: -31.667
flat angles C4'-P-C4' energy: -33.231
flat angles P-C4'-P energy: -26.687
tors. eta vs tors. theta energy: -48.865
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.958 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -566.327258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.327258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.458506 (E_RNA)
where:
Base-Base interactions energy: -403.905
where: short stacking energy: -163.838
Base-Backbone interact. energy: -0.206
local terms energy: -162.347733
where:
bonds (distance) C4'-P energy: -26.745
bonds (distance) P-C4' energy: -32.245
flat angles C4'-P-C4' energy: -29.101
flat angles P-C4'-P energy: -26.836
tors. eta vs tors. theta energy: -47.421
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: 3, replica: 4
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -562.812192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.812192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.114538 (E_RNA)
where:
Base-Base interactions energy: -406.204
where: short stacking energy: -161.206
Base-Backbone interact. energy: -0.002
local terms energy: -156.908684
where:
bonds (distance) C4'-P energy: -28.156
bonds (distance) P-C4' energy: -25.089
flat angles C4'-P-C4' energy: -33.092
flat angles P-C4'-P energy: -21.299
tors. eta vs tors. theta energy: -49.272
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -540.227040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.227040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.660282 (E_RNA)
where:
Base-Base interactions energy: -398.181
where: short stacking energy: -157.865
Base-Backbone interact. energy: -0.125
local terms energy: -142.354225
where:
bonds (distance) C4'-P energy: -22.321
bonds (distance) P-C4' energy: -24.601
flat angles C4'-P-C4' energy: -27.697
flat angles P-C4'-P energy: -19.042
tors. eta vs tors. theta energy: -48.692
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: 5, replica: 9
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -549.533605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.533605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.859092 (E_RNA)
where:
Base-Base interactions energy: -403.185
where: short stacking energy: -160.807
Base-Backbone interact. energy: -0.157
local terms energy: -148.004339
where:
bonds (distance) C4'-P energy: -22.307
bonds (distance) P-C4' energy: -25.899
flat angles C4'-P-C4' energy: -28.692
flat angles P-C4'-P energy: -21.656
tors. eta vs tors. theta energy: -49.450
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -529.830752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.830752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.466298 (E_RNA)
where:
Base-Base interactions energy: -384.617
where: short stacking energy: -156.550
Base-Backbone interact. energy: -0.005
local terms energy: -145.844399
where:
bonds (distance) C4'-P energy: -27.783
bonds (distance) P-C4' energy: -18.733
flat angles C4'-P-C4' energy: -31.772
flat angles P-C4'-P energy: -20.583
tors. eta vs tors. theta energy: -46.972
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: 7, replica: 6
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -475.621276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.621276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.032838 (E_RNA)
where:
Base-Base interactions energy: -344.229
where: short stacking energy: -138.990
Base-Backbone interact. energy: -2.060
local terms energy: -130.743758
where:
bonds (distance) C4'-P energy: -25.692
bonds (distance) P-C4' energy: -22.869
flat angles C4'-P-C4' energy: -23.590
flat angles P-C4'-P energy: -20.032
tors. eta vs tors. theta energy: -38.561
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -518.934305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.934305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.332107 (E_RNA)
where:
Base-Base interactions energy: -381.850
where: short stacking energy: -150.393
Base-Backbone interact. energy: -0.311
local terms energy: -137.171526
where:
bonds (distance) C4'-P energy: -23.630
bonds (distance) P-C4' energy: -18.210
flat angles C4'-P-C4' energy: -34.128
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -42.025
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: 9, replica: 8
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -471.196898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.196898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.444717 (E_RNA)
where:
Base-Base interactions energy: -347.925
where: short stacking energy: -126.872
Base-Backbone interact. energy: 1.379
local terms energy: -124.961270
where:
bonds (distance) C4'-P energy: -21.033
bonds (distance) P-C4' energy: -21.502
flat angles C4'-P-C4' energy: -29.526
flat angles P-C4'-P energy: -19.281
tors. eta vs tors. theta energy: -33.618
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -433.198395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.198395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.665798 (E_RNA)
where:
Base-Base interactions energy: -316.602
where: short stacking energy: -112.150
Base-Backbone interact. energy: 0.291
local terms energy: -118.354769
where:
bonds (distance) C4'-P energy: -15.612
bonds (distance) P-C4' energy: -28.526
flat angles C4'-P-C4' energy: -27.950
flat angles P-C4'-P energy: -19.659
tors. eta vs tors. theta energy: -26.609
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -566.450579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.450579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.557589 (E_RNA)
where:
Base-Base interactions energy: -407.739
where: short stacking energy: -155.985
Base-Backbone interact. energy: -0.009
local terms energy: -158.809879
where:
bonds (distance) C4'-P energy: -23.195
bonds (distance) P-C4' energy: -27.545
flat angles C4'-P-C4' energy: -35.186
flat angles P-C4'-P energy: -26.334
tors. eta vs tors. theta energy: -46.549
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -563.598405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.598405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.728668 (E_RNA)
where:
Base-Base interactions energy: -402.403
where: short stacking energy: -161.129
Base-Backbone interact. energy: -0.001
local terms energy: -161.633686
where:
bonds (distance) C4'-P energy: -30.156
bonds (distance) P-C4' energy: -24.715
flat angles C4'-P-C4' energy: -35.428
flat angles P-C4'-P energy: -23.875
tors. eta vs tors. theta energy: -47.461
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -558.536095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.536095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.172615 (E_RNA)
where:
Base-Base interactions energy: -414.896
where: short stacking energy: -166.609
Base-Backbone interact. energy: -0.046
local terms energy: -144.230234
where:
bonds (distance) C4'-P energy: -17.009
bonds (distance) P-C4' energy: -28.518
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -20.786
tors. eta vs tors. theta energy: -46.720
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -564.951371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.951371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.302561 (E_RNA)
where:
Base-Base interactions energy: -402.567
where: short stacking energy: -163.938
Base-Backbone interact. energy: -0.293
local terms energy: -162.442931
where:
bonds (distance) C4'-P energy: -33.939
bonds (distance) P-C4' energy: -28.049
flat angles C4'-P-C4' energy: -32.959
flat angles P-C4'-P energy: -19.796
tors. eta vs tors. theta energy: -47.700
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -532.685849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.685849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.835352 (E_RNA)
where:
Base-Base interactions energy: -385.512
where: short stacking energy: -145.314
Base-Backbone interact. energy: -0.042
local terms energy: -147.280922
where:
bonds (distance) C4'-P energy: -21.777
bonds (distance) P-C4' energy: -27.394
flat angles C4'-P-C4' energy: -28.687
flat angles P-C4'-P energy: -23.350
tors. eta vs tors. theta energy: -46.072
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: 6, replica: 1
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -539.997755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.997755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.967521 (E_RNA)
where:
Base-Base interactions energy: -396.082
where: short stacking energy: -165.275
Base-Backbone interact. energy: -0.007
local terms energy: -144.878295
where:
bonds (distance) C4'-P energy: -25.923
bonds (distance) P-C4' energy: -27.288
flat angles C4'-P-C4' energy: -31.281
flat angles P-C4'-P energy: -15.027
tors. eta vs tors. theta energy: -45.358
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: 7, replica: 6
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -485.795726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.795726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.942914 (E_RNA)
where:
Base-Base interactions energy: -347.849
where: short stacking energy: -129.865
Base-Backbone interact. energy: -0.414
local terms energy: -138.733098
where:
bonds (distance) C4'-P energy: -25.871
bonds (distance) P-C4' energy: -22.801
flat angles C4'-P-C4' energy: -26.894
flat angles P-C4'-P energy: -25.838
tors. eta vs tors. theta energy: -37.329
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -479.269053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.269053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.854597 (E_RNA)
where:
Base-Base interactions energy: -351.220
where: short stacking energy: -129.530
Base-Backbone interact. energy: -0.529
local terms energy: -128.465017
where:
bonds (distance) C4'-P energy: -22.558
bonds (distance) P-C4' energy: -22.905
flat angles C4'-P-C4' energy: -28.851
flat angles P-C4'-P energy: -17.068
tors. eta vs tors. theta energy: -37.082
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -507.229734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.229734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.260655 (E_RNA)
where:
Base-Base interactions energy: -371.669
where: short stacking energy: -138.512
Base-Backbone interact. energy: -0.114
local terms energy: -136.477161
where:
bonds (distance) C4'-P energy: -21.900
bonds (distance) P-C4' energy: -24.942
flat angles C4'-P-C4' energy: -23.371
flat angles P-C4'-P energy: -21.655
tors. eta vs tors. theta energy: -44.609
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -439.004695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.004695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.371527 (E_RNA)
where:
Base-Base interactions energy: -320.210
where: short stacking energy: -120.653
Base-Backbone interact. energy: 0.042
local terms energy: -122.203880
where:
bonds (distance) C4'-P energy: -24.579
bonds (distance) P-C4' energy: -18.926
flat angles C4'-P-C4' energy: -25.819
flat angles P-C4'-P energy: -19.042
tors. eta vs tors. theta energy: -33.837
Dist. restrs. and SS energy: 3.367 (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: 4
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -582.689351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.689351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.946300 (E_RNA)
where:
Base-Base interactions energy: -418.378
where: short stacking energy: -172.392
Base-Backbone interact. energy: -0.004
local terms energy: -164.564474
where:
bonds (distance) C4'-P energy: -27.105
bonds (distance) P-C4' energy: -29.344
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -25.633
tors. eta vs tors. theta energy: -50.007
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: 10
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -553.591494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.591494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.058331 (E_RNA)
where:
Base-Base interactions energy: -396.197
where: short stacking energy: -150.280
Base-Backbone interact. energy: -0.005
local terms energy: -157.856912
where:
bonds (distance) C4'-P energy: -29.620
bonds (distance) P-C4' energy: -25.899
flat angles C4'-P-C4' energy: -32.759
flat angles P-C4'-P energy: -22.160
tors. eta vs tors. theta energy: -47.419
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: 3, replica: 9
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -569.986490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.986490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.163749 (E_RNA)
where:
Base-Base interactions energy: -405.338
where: short stacking energy: -164.079
Base-Backbone interact. energy: -0.579
local terms energy: -164.246223
where:
bonds (distance) C4'-P energy: -28.201
bonds (distance) P-C4' energy: -25.472
flat angles C4'-P-C4' energy: -34.641
flat angles P-C4'-P energy: -23.788
tors. eta vs tors. theta energy: -52.144
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: 4, replica: 5
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -544.089949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.089949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.394407 (E_RNA)
where:
Base-Base interactions energy: -397.048
where: short stacking energy: -157.162
Base-Backbone interact. energy: -0.009
local terms energy: -147.338150
where:
bonds (distance) C4'-P energy: -23.813
bonds (distance) P-C4' energy: -20.588
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -26.152
tors. eta vs tors. theta energy: -45.956
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -545.926138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.926138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.468387 (E_RNA)
where:
Base-Base interactions energy: -391.554
where: short stacking energy: -154.181
Base-Backbone interact. energy: -0.128
local terms energy: -154.786314
where:
bonds (distance) C4'-P energy: -27.341
bonds (distance) P-C4' energy: -32.084
flat angles C4'-P-C4' energy: -33.390
flat angles P-C4'-P energy: -17.884
tors. eta vs tors. theta energy: -44.088
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: 2
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -530.396449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.396449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.975846 (E_RNA)
where:
Base-Base interactions energy: -385.629
where: short stacking energy: -148.423
Base-Backbone interact. energy: -0.066
local terms energy: -145.801786
where:
bonds (distance) C4'-P energy: -23.470
bonds (distance) P-C4' energy: -25.995
flat angles C4'-P-C4' energy: -29.696
flat angles P-C4'-P energy: -20.796
tors. eta vs tors. theta energy: -45.844
Dist. restrs. and SS energy: 0.579 (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: 8
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -481.240060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.240060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.646646 (E_RNA)
where:
Base-Base interactions energy: -351.880
where: short stacking energy: -137.605
Base-Backbone interact. energy: -0.177
local terms energy: -129.589573
where:
bonds (distance) C4'-P energy: -24.656
bonds (distance) P-C4' energy: -25.835
flat angles C4'-P-C4' energy: -23.722
flat angles P-C4'-P energy: -20.785
tors. eta vs tors. theta energy: -34.591
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -474.411510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.411510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.041878 (E_RNA)
where:
Base-Base interactions energy: -341.610
where: short stacking energy: -128.639
Base-Backbone interact. energy: 1.419
local terms energy: -135.850803
where:
bonds (distance) C4'-P energy: -22.895
bonds (distance) P-C4' energy: -27.470
flat angles C4'-P-C4' energy: -29.670
flat angles P-C4'-P energy: -21.419
tors. eta vs tors. theta energy: -34.397
Dist. restrs. and SS energy: 1.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -508.546492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.546492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.495233 (E_RNA)
where:
Base-Base interactions energy: -384.511
where: short stacking energy: -145.922
Base-Backbone interact. energy: -0.039
local terms energy: -124.945597
where:
bonds (distance) C4'-P energy: -14.762
bonds (distance) P-C4' energy: -23.620
flat angles C4'-P-C4' energy: -26.298
flat angles P-C4'-P energy: -13.420
tors. eta vs tors. theta energy: -46.844
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -428.656910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.656910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.149210 (E_RNA)
where:
Base-Base interactions energy: -309.683
where: short stacking energy: -118.666
Base-Backbone interact. energy: -0.680
local terms energy: -121.785951
where:
bonds (distance) C4'-P energy: -18.556
bonds (distance) P-C4' energy: -28.587
flat angles C4'-P-C4' energy: -23.566
flat angles P-C4'-P energy: -17.375
tors. eta vs tors. theta energy: -33.702
Dist. restrs. and SS energy: 3.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -574.598536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.598536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.654037 (E_RNA)
where:
Base-Base interactions energy: -415.623
where: short stacking energy: -169.652
Base-Backbone interact. energy: -0.250
local terms energy: -158.781321
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -26.625
flat angles C4'-P-C4' energy: -32.584
flat angles P-C4'-P energy: -24.345
tors. eta vs tors. theta energy: -49.830
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: 9
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -563.356002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.356002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.955882 (E_RNA)
where:
Base-Base interactions energy: -409.159
where: short stacking energy: -164.323
Base-Backbone interact. energy: -0.240
local terms energy: -154.556560
where:
bonds (distance) C4'-P energy: -30.135
bonds (distance) P-C4' energy: -24.448
flat angles C4'-P-C4' energy: -32.963
flat angles P-C4'-P energy: -18.674
tors. eta vs tors. theta energy: -48.337
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -558.629116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.629116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.725913 (E_RNA)
where:
Base-Base interactions energy: -396.546
where: short stacking energy: -156.658
Base-Backbone interact. energy: -0.043
local terms energy: -163.436375
where:
bonds (distance) C4'-P energy: -25.669
bonds (distance) P-C4' energy: -32.018
flat angles C4'-P-C4' energy: -31.596
flat angles P-C4'-P energy: -25.698
tors. eta vs tors. theta energy: -48.455
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -534.258134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.258134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.844646 (E_RNA)
where:
Base-Base interactions energy: -386.566
where: short stacking energy: -156.076
Base-Backbone interact. energy: -0.089
local terms energy: -151.345944
where:
bonds (distance) C4'-P energy: -23.456
bonds (distance) P-C4' energy: -25.481
flat angles C4'-P-C4' energy: -30.624
flat angles P-C4'-P energy: -24.498
tors. eta vs tors. theta energy: -47.287
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.156 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -546.203246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.203246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.432074 (E_RNA)
where:
Base-Base interactions energy: -390.242
where: short stacking energy: -156.218
Base-Backbone interact. energy: -0.198
local terms energy: -155.991854
where:
bonds (distance) C4'-P energy: -30.048
bonds (distance) P-C4' energy: -25.577
flat angles C4'-P-C4' energy: -29.548
flat angles P-C4'-P energy: -24.324
tors. eta vs tors. theta energy: -46.495
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: 6, replica: 8
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -490.756762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.756762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.482451 (E_RNA)
where:
Base-Base interactions energy: -365.093
where: short stacking energy: -139.202
Base-Backbone interact. energy: 0.609
local terms energy: -128.046649
where:
bonds (distance) C4'-P energy: -17.164
bonds (distance) P-C4' energy: -24.026
flat angles C4'-P-C4' energy: -26.428
flat angles P-C4'-P energy: -23.258
tors. eta vs tors. theta energy: -37.171
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -522.036205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.036205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.295127 (E_RNA)
where:
Base-Base interactions energy: -395.844
where: short stacking energy: -154.548
Base-Backbone interact. energy: -0.065
local terms energy: -126.386811
where:
bonds (distance) C4'-P energy: -14.773
bonds (distance) P-C4' energy: -24.240
flat angles C4'-P-C4' energy: -27.621
flat angles P-C4'-P energy: -16.314
tors. eta vs tors. theta energy: -43.439
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: 7
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -509.959987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.959987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.451966 (E_RNA)
where:
Base-Base interactions energy: -381.011
where: short stacking energy: -148.758
Base-Backbone interact. energy: -0.158
local terms energy: -129.283149
where:
bonds (distance) C4'-P energy: -24.255
bonds (distance) P-C4' energy: -18.330
flat angles C4'-P-C4' energy: -25.553
flat angles P-C4'-P energy: -16.895
tors. eta vs tors. theta energy: -44.250
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -466.747485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.747485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.854218 (E_RNA)
where:
Base-Base interactions energy: -342.500
where: short stacking energy: -137.354
Base-Backbone interact. energy: -0.621
local terms energy: -125.733964
where:
bonds (distance) C4'-P energy: -22.888
bonds (distance) P-C4' energy: -20.274
flat angles C4'-P-C4' energy: -29.271
flat angles P-C4'-P energy: -16.885
tors. eta vs tors. theta energy: -36.415
Dist. restrs. and SS energy: 2.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -427.487792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.487792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.937289 (E_RNA)
where:
Base-Base interactions energy: -320.873
where: short stacking energy: -125.440
Base-Backbone interact. energy: -0.440
local terms energy: -113.624209
where:
bonds (distance) C4'-P energy: -17.862
bonds (distance) P-C4' energy: -17.107
flat angles C4'-P-C4' energy: -24.534
flat angles P-C4'-P energy: -18.513
tors. eta vs tors. theta energy: -35.609
Dist. restrs. and SS energy: 7.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -575.109539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.109539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.295171 (E_RNA)
where:
Base-Base interactions energy: -407.424
where: short stacking energy: -163.748
Base-Backbone interact. energy: -0.000
local terms energy: -167.870334
where:
bonds (distance) C4'-P energy: -29.756
bonds (distance) P-C4' energy: -32.752
flat angles C4'-P-C4' energy: -31.994
flat angles P-C4'-P energy: -25.087
tors. eta vs tors. theta energy: -48.281
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: 4
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -566.427565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.427565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.717635 (E_RNA)
where:
Base-Base interactions energy: -398.508
where: short stacking energy: -159.562
Base-Backbone interact. energy: -0.024
local terms energy: -168.556470
where:
bonds (distance) C4'-P energy: -31.794
bonds (distance) P-C4' energy: -30.619
flat angles C4'-P-C4' energy: -33.649
flat angles P-C4'-P energy: -22.846
tors. eta vs tors. theta energy: -49.648
Dist. restrs. and SS energy: 0.290 (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: 5
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -570.275748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.275748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.465954 (E_RNA)
where:
Base-Base interactions energy: -411.372
where: short stacking energy: -162.083
Base-Backbone interact. energy: -0.043
local terms energy: -159.203890
where:
bonds (distance) C4'-P energy: -32.304
bonds (distance) P-C4' energy: -24.241
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -19.480
tors. eta vs tors. theta energy: -51.192
Dist. restrs. and SS energy: 0.190 (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: 10
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -539.812577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.812577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.396197 (E_RNA)
where:
Base-Base interactions energy: -385.399
where: short stacking energy: -157.083
Base-Backbone interact. energy: -0.007
local terms energy: -154.990021
where:
bonds (distance) C4'-P energy: -26.240
bonds (distance) P-C4' energy: -25.978
flat angles C4'-P-C4' energy: -31.251
flat angles P-C4'-P energy: -22.754
tors. eta vs tors. theta energy: -48.768
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -528.577224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.577224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.824781 (E_RNA)
where:
Base-Base interactions energy: -397.206
where: short stacking energy: -151.539
Base-Backbone interact. energy: 1.787
local terms energy: -133.405387
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -21.147
flat angles C4'-P-C4' energy: -31.806
flat angles P-C4'-P energy: -16.305
tors. eta vs tors. theta energy: -45.628
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -488.966329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.966329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.133401 (E_RNA)
where:
Base-Base interactions energy: -366.089
where: short stacking energy: -135.116
Base-Backbone interact. energy: 0.721
local terms energy: -124.765156
where:
bonds (distance) C4'-P energy: -19.766
bonds (distance) P-C4' energy: -24.025
flat angles C4'-P-C4' energy: -24.322
flat angles P-C4'-P energy: -22.388
tors. eta vs tors. theta energy: -34.264
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -535.214484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.214484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.376359 (E_RNA)
where:
Base-Base interactions energy: -393.520
where: short stacking energy: -153.594
Base-Backbone interact. energy: -0.159
local terms energy: -141.697226
where:
bonds (distance) C4'-P energy: -24.905
bonds (distance) P-C4' energy: -27.532
flat angles C4'-P-C4' energy: -29.455
flat angles P-C4'-P energy: -13.543
tors. eta vs tors. theta energy: -46.263
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: 8, replica: 7
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -503.423264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.423264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.926474 (E_RNA)
where:
Base-Base interactions energy: -364.998
where: short stacking energy: -148.477
Base-Backbone interact. energy: -0.008
local terms energy: -138.920601
where:
bonds (distance) C4'-P energy: -19.207
bonds (distance) P-C4' energy: -27.069
flat angles C4'-P-C4' energy: -30.361
flat angles P-C4'-P energy: -18.207
tors. eta vs tors. theta energy: -44.076
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -469.339447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.339447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.251864 (E_RNA)
where:
Base-Base interactions energy: -336.072
where: short stacking energy: -120.993
Base-Backbone interact. energy: 3.522
local terms energy: -138.194407
where:
bonds (distance) C4'-P energy: -21.576
bonds (distance) P-C4' energy: -32.217
flat angles C4'-P-C4' energy: -28.937
flat angles P-C4'-P energy: -18.350
tors. eta vs tors. theta energy: -37.114
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -453.379165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.379165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.376082 (E_RNA)
where:
Base-Base interactions energy: -320.596
where: short stacking energy: -130.104
Base-Backbone interact. energy: 1.161
local terms energy: -135.940515
where:
bonds (distance) C4'-P energy: -22.219
bonds (distance) P-C4' energy: -24.102
flat angles C4'-P-C4' energy: -32.338
flat angles P-C4'-P energy: -20.207
tors. eta vs tors. theta energy: -37.074
Dist. restrs. and SS energy: 1.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -575.407386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.407386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.380353 (E_RNA)
where:
Base-Base interactions energy: -410.111
where: short stacking energy: -169.986
Base-Backbone interact. energy: -0.020
local terms energy: -166.249552
where:
bonds (distance) C4'-P energy: -28.882
bonds (distance) P-C4' energy: -29.865
flat angles C4'-P-C4' energy: -33.060
flat angles P-C4'-P energy: -23.770
tors. eta vs tors. theta energy: -50.671
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -572.169207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.169207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.390965 (E_RNA)
where:
Base-Base interactions energy: -409.271
where: short stacking energy: -164.490
Base-Backbone interact. energy: -0.007
local terms energy: -163.256667
where:
bonds (distance) C4'-P energy: -23.348
bonds (distance) P-C4' energy: -31.747
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -26.602
tors. eta vs tors. theta energy: -49.602
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -566.846062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.846062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.315705 (E_RNA)
where:
Base-Base interactions energy: -404.453
where: short stacking energy: -160.881
Base-Backbone interact. energy: -0.057
local terms energy: -162.966601
where:
bonds (distance) C4'-P energy: -29.393
bonds (distance) P-C4' energy: -31.047
flat angles C4'-P-C4' energy: -30.113
flat angles P-C4'-P energy: -21.547
tors. eta vs tors. theta energy: -50.866
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -538.118074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.118074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.429974 (E_RNA)
where:
Base-Base interactions energy: -385.241
where: short stacking energy: -147.121
Base-Backbone interact. energy: -0.004
local terms energy: -153.185734
where:
bonds (distance) C4'-P energy: -27.911
bonds (distance) P-C4' energy: -26.329
flat angles C4'-P-C4' energy: -28.299
flat angles P-C4'-P energy: -26.637
tors. eta vs tors. theta energy: -44.010
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -539.144502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.144502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.641065 (E_RNA)
where:
Base-Base interactions energy: -388.404
where: short stacking energy: -149.616
Base-Backbone interact. energy: -0.002
local terms energy: -151.234361
where:
bonds (distance) C4'-P energy: -24.477
bonds (distance) P-C4' energy: -25.434
flat angles C4'-P-C4' energy: -31.352
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -49.451
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -522.335557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.335557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.909452 (E_RNA)
where:
Base-Base interactions energy: -383.682
where: short stacking energy: -151.024
Base-Backbone interact. energy: -0.007
local terms energy: -140.220351
where:
bonds (distance) C4'-P energy: -24.530
bonds (distance) P-C4' energy: -26.597
flat angles C4'-P-C4' energy: -27.073
flat angles P-C4'-P energy: -15.478
tors. eta vs tors. theta energy: -46.541
Dist. restrs. and SS energy: 1.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -495.881998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.881998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.566339 (E_RNA)
where:
Base-Base interactions energy: -346.617
where: short stacking energy: -130.282
Base-Backbone interact. energy: 0.229
local terms energy: -151.177914
where:
bonds (distance) C4'-P energy: -27.473
bonds (distance) P-C4' energy: -24.768
flat angles C4'-P-C4' energy: -32.203
flat angles P-C4'-P energy: -26.286
tors. eta vs tors. theta energy: -40.448
Dist. restrs. and SS energy: 1.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -519.526555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.526555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.753898 (E_RNA)
where:
Base-Base interactions energy: -379.858
where: short stacking energy: -148.190
Base-Backbone interact. energy: 0.745
local terms energy: -141.640769
where:
bonds (distance) C4'-P energy: -20.308
bonds (distance) P-C4' energy: -22.384
flat angles C4'-P-C4' energy: -30.767
flat angles P-C4'-P energy: -22.896
tors. eta vs tors. theta energy: -45.286
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -477.618884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.618884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.080500 (E_RNA)
where:
Base-Base interactions energy: -340.859
where: short stacking energy: -129.974
Base-Backbone interact. energy: -0.567
local terms energy: -141.653776
where:
bonds (distance) C4'-P energy: -28.209
bonds (distance) P-C4' energy: -28.565
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -16.353
tors. eta vs tors. theta energy: -39.357
Dist. restrs. and SS energy: 5.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -417.088583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.088583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.532819 (E_RNA)
where:
Base-Base interactions energy: -306.063
where: short stacking energy: -112.181
Base-Backbone interact. energy: 0.299
local terms energy: -116.768263
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -18.713
flat angles C4'-P-C4' energy: -23.119
flat angles P-C4'-P energy: -21.874
tors. eta vs tors. theta energy: -26.521
Dist. restrs. and SS energy: 5.444 (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: 4
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -571.406426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.406426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.545232 (E_RNA)
where:
Base-Base interactions energy: -415.494
where: short stacking energy: -167.166
Base-Backbone interact. energy: -0.202
local terms energy: -155.849066
where:
bonds (distance) C4'-P energy: -25.538
bonds (distance) P-C4' energy: -26.702
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -20.483
tors. eta vs tors. theta energy: -50.976
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: 9
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -568.782976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.782976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.879264 (E_RNA)
where:
Base-Base interactions energy: -409.319
where: short stacking energy: -159.355
Base-Backbone interact. energy: -0.002
local terms energy: -159.558894
where:
bonds (distance) C4'-P energy: -27.153
bonds (distance) P-C4' energy: -27.191
flat angles C4'-P-C4' energy: -35.659
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -47.968
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: 3, replica: 1
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -534.411234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.411234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.670324 (E_RNA)
where:
Base-Base interactions energy: -394.581
where: short stacking energy: -151.091
Base-Backbone interact. energy: -0.103
local terms energy: -139.986399
where:
bonds (distance) C4'-P energy: -25.043
bonds (distance) P-C4' energy: -25.602
flat angles C4'-P-C4' energy: -22.000
flat angles P-C4'-P energy: -23.814
tors. eta vs tors. theta energy: -43.527
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -543.869026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.869026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.430015 (E_RNA)
where:
Base-Base interactions energy: -401.346
where: short stacking energy: -156.946
Base-Backbone interact. energy: -0.078
local terms energy: -143.006721
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -25.885
flat angles C4'-P-C4' energy: -24.223
flat angles P-C4'-P energy: -22.423
tors. eta vs tors. theta energy: -46.065
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: 5, replica: 2
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -534.510236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.510236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.822764 (E_RNA)
where:
Base-Base interactions energy: -390.470
where: short stacking energy: -152.226
Base-Backbone interact. energy: -0.047
local terms energy: -144.305612
where:
bonds (distance) C4'-P energy: -26.894
bonds (distance) P-C4' energy: -24.674
flat angles C4'-P-C4' energy: -27.313
flat angles P-C4'-P energy: -22.722
tors. eta vs tors. theta energy: -42.702
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: 10
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -542.250828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.250828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.394775 (E_RNA)
where:
Base-Base interactions energy: -381.514
where: short stacking energy: -150.762
Base-Backbone interact. energy: -0.046
local terms energy: -160.834387
where:
bonds (distance) C4'-P energy: -33.172
bonds (distance) P-C4' energy: -25.433
flat angles C4'-P-C4' energy: -29.345
flat angles P-C4'-P energy: -24.178
tors. eta vs tors. theta energy: -48.705
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: 116
Temperature: 1.200000
Total energy: -528.969993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.969993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.443519 (E_RNA)
where:
Base-Base interactions energy: -386.638
where: short stacking energy: -157.828
Base-Backbone interact. energy: -0.001
local terms energy: -142.804772
where:
bonds (distance) C4'-P energy: -17.105
bonds (distance) P-C4' energy: -19.417
flat angles C4'-P-C4' energy: -35.145
flat angles P-C4'-P energy: -24.583
tors. eta vs tors. theta energy: -46.556
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -469.291419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.291419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.175973 (E_RNA)
where:
Base-Base interactions energy: -342.621
where: short stacking energy: -132.783
Base-Backbone interact. energy: 2.356
local terms energy: -129.911667
where:
bonds (distance) C4'-P energy: -20.568
bonds (distance) P-C4' energy: -25.528
flat angles C4'-P-C4' energy: -29.965
flat angles P-C4'-P energy: -18.916
tors. eta vs tors. theta energy: -34.935
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -452.186919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.186919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.881897 (E_RNA)
where:
Base-Base interactions energy: -330.591
where: short stacking energy: -114.646
Base-Backbone interact. energy: 0.421
local terms energy: -126.712253
where:
bonds (distance) C4'-P energy: -28.529
bonds (distance) P-C4' energy: -19.174
flat angles C4'-P-C4' energy: -26.719
flat angles P-C4'-P energy: -16.009
tors. eta vs tors. theta energy: -36.281
Dist. restrs. and SS energy: 4.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -388.021814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.021814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.508456 (E_RNA)
where:
Base-Base interactions energy: -265.276
where: short stacking energy: -99.052
Base-Backbone interact. energy: -0.839
local terms energy: -127.393847
where:
bonds (distance) C4'-P energy: -21.283
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -29.839
flat angles P-C4'-P energy: -17.129
tors. eta vs tors. theta energy: -29.447
Dist. restrs. and SS energy: 5.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -569.179889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.179889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.673570 (E_RNA)
where:
Base-Base interactions energy: -405.347
where: short stacking energy: -159.072
Base-Backbone interact. energy: -0.017
local terms energy: -164.772874
where:
bonds (distance) C4'-P energy: -25.446
bonds (distance) P-C4' energy: -31.223
flat angles C4'-P-C4' energy: -33.109
flat angles P-C4'-P energy: -26.572
tors. eta vs tors. theta energy: -48.423
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -572.726803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.726803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.050563 (E_RNA)
where:
Base-Base interactions energy: -410.316
where: short stacking energy: -159.985
Base-Backbone interact. energy: -0.492
local terms energy: -162.242276
where:
bonds (distance) C4'-P energy: -27.895
bonds (distance) P-C4' energy: -28.723
flat angles C4'-P-C4' energy: -31.069
flat angles P-C4'-P energy: -24.842
tors. eta vs tors. theta energy: -49.713
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -551.495982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.495982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.768106 (E_RNA)
where:
Base-Base interactions energy: -400.242
where: short stacking energy: -161.256
Base-Backbone interact. energy: -0.003
local terms energy: -151.523041
where:
bonds (distance) C4'-P energy: -26.343
bonds (distance) P-C4' energy: -30.037
flat angles C4'-P-C4' energy: -27.533
flat angles P-C4'-P energy: -22.477
tors. eta vs tors. theta energy: -45.133
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: 5
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -549.378949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.378949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.820097 (E_RNA)
where:
Base-Base interactions energy: -389.631
where: short stacking energy: -156.286
Base-Backbone interact. energy: -0.000
local terms energy: -160.189068
where:
bonds (distance) C4'-P energy: -29.373
bonds (distance) P-C4' energy: -29.798
flat angles C4'-P-C4' energy: -30.868
flat angles P-C4'-P energy: -24.324
tors. eta vs tors. theta energy: -45.826
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: 5, replica: 2
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -533.374164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.374164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.795870 (E_RNA)
where:
Base-Base interactions energy: -381.889
where: short stacking energy: -150.453
Base-Backbone interact. energy: -0.010
local terms energy: -151.896946
where:
bonds (distance) C4'-P energy: -21.642
bonds (distance) P-C4' energy: -31.534
flat angles C4'-P-C4' energy: -29.817
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -47.862
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: 6, replica: 7
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -524.301245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.301245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.236802 (E_RNA)
where:
Base-Base interactions energy: -385.507
where: short stacking energy: -147.989
Base-Backbone interact. energy: -0.002
local terms energy: -139.727978
where:
bonds (distance) C4'-P energy: -20.605
bonds (distance) P-C4' energy: -24.007
flat angles C4'-P-C4' energy: -29.793
flat angles P-C4'-P energy: -19.681
tors. eta vs tors. theta energy: -45.642
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -533.237149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.237149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.349236 (E_RNA)
where:
Base-Base interactions energy: -380.395
where: short stacking energy: -149.385
Base-Backbone interact. energy: -0.019
local terms energy: -152.934519
where:
bonds (distance) C4'-P energy: -23.321
bonds (distance) P-C4' energy: -27.130
flat angles C4'-P-C4' energy: -31.292
flat angles P-C4'-P energy: -24.657
tors. eta vs tors. theta energy: -46.534
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: 8
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -469.742682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.742682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.135741 (E_RNA)
where:
Base-Base interactions energy: -333.693
where: short stacking energy: -130.033
Base-Backbone interact. energy: -1.311
local terms energy: -137.131894
where:
bonds (distance) C4'-P energy: -24.422
bonds (distance) P-C4' energy: -24.644
flat angles C4'-P-C4' energy: -30.677
flat angles P-C4'-P energy: -16.023
tors. eta vs tors. theta energy: -41.365
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -481.303656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.303656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.468582 (E_RNA)
where:
Base-Base interactions energy: -355.210
where: short stacking energy: -138.445
Base-Backbone interact. energy: 3.405
local terms energy: -133.663187
where:
bonds (distance) C4'-P energy: -20.682
bonds (distance) P-C4' energy: -25.172
flat angles C4'-P-C4' energy: -29.368
flat angles P-C4'-P energy: -16.854
tors. eta vs tors. theta energy: -41.587
Dist. restrs. and SS energy: 4.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -409.472494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.472494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.908483 (E_RNA)
where:
Base-Base interactions energy: -296.691
where: short stacking energy: -124.687
Base-Backbone interact. energy: -0.298
local terms energy: -116.919964
where:
bonds (distance) C4'-P energy: -15.899
bonds (distance) P-C4' energy: -23.558
flat angles C4'-P-C4' energy: -27.342
flat angles P-C4'-P energy: -12.751
tors. eta vs tors. theta energy: -37.370
Dist. restrs. and SS energy: 4.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -576.677452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.677452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.883032 (E_RNA)
where:
Base-Base interactions energy: -402.121
where: short stacking energy: -160.955
Base-Backbone interact. energy: -0.002
local terms energy: -174.760143
where:
bonds (distance) C4'-P energy: -29.290
bonds (distance) P-C4' energy: -31.221
flat angles C4'-P-C4' energy: -37.670
flat angles P-C4'-P energy: -24.558
tors. eta vs tors. theta energy: -52.021
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -554.216007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.216007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.440970 (E_RNA)
where:
Base-Base interactions energy: -397.732
where: short stacking energy: -161.575
Base-Backbone interact. energy: -0.013
local terms energy: -157.388537
where:
bonds (distance) C4'-P energy: -26.669
bonds (distance) P-C4' energy: -29.567
flat angles C4'-P-C4' energy: -31.106
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -49.152
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -555.365019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.365019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.615166 (E_RNA)
where:
Base-Base interactions energy: -391.927
where: short stacking energy: -153.406
Base-Backbone interact. energy: -0.001
local terms energy: -163.687740
where:
bonds (distance) C4'-P energy: -31.781
bonds (distance) P-C4' energy: -30.943
flat angles C4'-P-C4' energy: -25.563
flat angles P-C4'-P energy: -27.062
tors. eta vs tors. theta energy: -48.338
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: 5
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -544.429687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.429687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.830477 (E_RNA)
where:
Base-Base interactions energy: -385.883
where: short stacking energy: -158.608
Base-Backbone interact. energy: -0.015
local terms energy: -158.932313
where:
bonds (distance) C4'-P energy: -22.885
bonds (distance) P-C4' energy: -30.202
flat angles C4'-P-C4' energy: -34.120
flat angles P-C4'-P energy: -24.419
tors. eta vs tors. theta energy: -47.306
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: 7
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -534.686384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.686384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.011095 (E_RNA)
where:
Base-Base interactions energy: -390.532
where: short stacking energy: -152.117
Base-Backbone interact. energy: -0.016
local terms energy: -144.463141
where:
bonds (distance) C4'-P energy: -20.413
bonds (distance) P-C4' energy: -25.393
flat angles C4'-P-C4' energy: -25.626
flat angles P-C4'-P energy: -26.402
tors. eta vs tors. theta energy: -46.630
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: 6, replica: 2
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -512.786107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.786107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.830164 (E_RNA)
where:
Base-Base interactions energy: -375.127
where: short stacking energy: -136.138
Base-Backbone interact. energy: -0.007
local terms energy: -137.696313
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -18.533
flat angles C4'-P-C4' energy: -28.018
flat angles P-C4'-P energy: -22.307
tors. eta vs tors. theta energy: -42.944
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: 7, replica: 10
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -521.455994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.455994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.894622 (E_RNA)
where:
Base-Base interactions energy: -375.406
where: short stacking energy: -146.171
Base-Backbone interact. energy: -0.209
local terms energy: -149.376319
where:
bonds (distance) C4'-P energy: -29.594
bonds (distance) P-C4' energy: -27.894
flat angles C4'-P-C4' energy: -29.593
flat angles P-C4'-P energy: -18.099
tors. eta vs tors. theta energy: -44.196
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.096 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -479.830683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.830683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.117774 (E_RNA)
where:
Base-Base interactions energy: -342.044
where: short stacking energy: -134.179
Base-Backbone interact. energy: -0.663
local terms energy: -139.410073
where:
bonds (distance) C4'-P energy: -21.722
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -30.876
flat angles P-C4'-P energy: -20.553
tors. eta vs tors. theta energy: -37.978
Dist. restrs. and SS energy: 2.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -464.200482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.200482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.852621 (E_RNA)
where:
Base-Base interactions energy: -345.391
where: short stacking energy: -134.766
Base-Backbone interact. energy: 1.420
local terms energy: -122.881906
where:
bonds (distance) C4'-P energy: -19.290
bonds (distance) P-C4' energy: -17.656
flat angles C4'-P-C4' energy: -28.885
flat angles P-C4'-P energy: -18.060
tors. eta vs tors. theta energy: -38.991
Dist. restrs. and SS energy: 2.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -368.604835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.604835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.045919 (E_RNA)
where:
Base-Base interactions energy: -264.119
where: short stacking energy: -90.734
Base-Backbone interact. energy: -1.955
local terms energy: -108.972668
where:
bonds (distance) C4'-P energy: -25.372
bonds (distance) P-C4' energy: -18.717
flat angles C4'-P-C4' energy: -21.898
flat angles P-C4'-P energy: -11.704
tors. eta vs tors. theta energy: -31.281
Dist. restrs. and SS energy: 6.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -577.486281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.486281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.733044 (E_RNA)
where:
Base-Base interactions energy: -411.468
where: short stacking energy: -167.302
Base-Backbone interact. energy: -0.001
local terms energy: -166.264969
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -27.862
flat angles C4'-P-C4' energy: -32.486
flat angles P-C4'-P energy: -27.589
tors. eta vs tors. theta energy: -51.869
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: 1
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -563.045519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.045519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.259656 (E_RNA)
where:
Base-Base interactions energy: -402.635
where: short stacking energy: -162.739
Base-Backbone interact. energy: -0.281
local terms energy: -160.344303
where:
bonds (distance) C4'-P energy: -29.500
bonds (distance) P-C4' energy: -32.105
flat angles C4'-P-C4' energy: -29.159
flat angles P-C4'-P energy: -21.759
tors. eta vs tors. theta energy: -47.820
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -554.919601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.919601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.314641 (E_RNA)
where:
Base-Base interactions energy: -400.077
where: short stacking energy: -165.267
Base-Backbone interact. energy: -0.076
local terms energy: -157.506798
where:
bonds (distance) C4'-P energy: -26.815
bonds (distance) P-C4' energy: -27.567
flat angles C4'-P-C4' energy: -34.683
flat angles P-C4'-P energy: -21.238
tors. eta vs tors. theta energy: -47.205
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.345 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -544.198018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.198018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.412186 (E_RNA)
where:
Base-Base interactions energy: -405.491
where: short stacking energy: -156.693
Base-Backbone interact. energy: -0.004
local terms energy: -138.917240
where:
bonds (distance) C4'-P energy: -21.312
bonds (distance) P-C4' energy: -19.672
flat angles C4'-P-C4' energy: -32.731
flat angles P-C4'-P energy: -17.101
tors. eta vs tors. theta energy: -48.101
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: 7
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -534.663824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.663824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.089424 (E_RNA)
where:
Base-Base interactions energy: -384.618
where: short stacking energy: -154.493
Base-Backbone interact. energy: -0.005
local terms energy: -150.466884
where:
bonds (distance) C4'-P energy: -25.893
bonds (distance) P-C4' energy: -29.886
flat angles C4'-P-C4' energy: -26.571
flat angles P-C4'-P energy: -23.488
tors. eta vs tors. theta energy: -44.629
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -530.790330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.790330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.913406 (E_RNA)
where:
Base-Base interactions energy: -377.390
where: short stacking energy: -145.063
Base-Backbone interact. energy: -0.006
local terms energy: -153.517664
where:
bonds (distance) C4'-P energy: -27.391
bonds (distance) P-C4' energy: -25.748
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -19.038
tors. eta vs tors. theta energy: -48.499
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: 2
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -522.946898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.946898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.474280 (E_RNA)
where:
Base-Base interactions energy: -379.481
where: short stacking energy: -148.677
Base-Backbone interact. energy: -0.100
local terms energy: -143.893003
where:
bonds (distance) C4'-P energy: -25.961
bonds (distance) P-C4' energy: -27.117
flat angles C4'-P-C4' energy: -24.253
flat angles P-C4'-P energy: -18.686
tors. eta vs tors. theta energy: -47.875
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: 8, replica: 8
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -467.391439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.391439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.820608 (E_RNA)
where:
Base-Base interactions energy: -341.939
where: short stacking energy: -123.922
Base-Backbone interact. energy: -0.326
local terms energy: -125.555671
where:
bonds (distance) C4'-P energy: -22.998
bonds (distance) P-C4' energy: -24.047
flat angles C4'-P-C4' energy: -28.941
flat angles P-C4'-P energy: -17.305
tors. eta vs tors. theta energy: -32.265
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: 9, replica: 6
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -456.163106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.163106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.872074 (E_RNA)
where:
Base-Base interactions energy: -339.311
where: short stacking energy: -129.850
Base-Backbone interact. energy: 0.573
local terms energy: -125.134024
where:
bonds (distance) C4'-P energy: -15.121
bonds (distance) P-C4' energy: -25.838
flat angles C4'-P-C4' energy: -31.062
flat angles P-C4'-P energy: -15.756
tors. eta vs tors. theta energy: -37.357
Dist. restrs. and SS energy: 7.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -388.425947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.425947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.524521 (E_RNA)
where:
Base-Base interactions energy: -276.054
where: short stacking energy: -110.701
Base-Backbone interact. energy: -0.467
local terms energy: -117.003898
where:
bonds (distance) C4'-P energy: -19.765
bonds (distance) P-C4' energy: -23.018
flat angles C4'-P-C4' energy: -24.631
flat angles P-C4'-P energy: -16.073
tors. eta vs tors. theta energy: -33.517
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: 1
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -569.573315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.573315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.828469 (E_RNA)
where:
Base-Base interactions energy: -409.580
where: short stacking energy: -165.109
Base-Backbone interact. energy: -0.001
local terms energy: -161.387554
where:
bonds (distance) C4'-P energy: -30.240
bonds (distance) P-C4' energy: -26.212
flat angles C4'-P-C4' energy: -31.058
flat angles P-C4'-P energy: -24.379
tors. eta vs tors. theta energy: -49.499
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -568.877900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.877900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.044112 (E_RNA)
where:
Base-Base interactions energy: -410.503
where: short stacking energy: -160.990
Base-Backbone interact. energy: -0.001
local terms energy: -158.540138
where:
bonds (distance) C4'-P energy: -24.798
bonds (distance) P-C4' energy: -25.066
flat angles C4'-P-C4' energy: -36.592
flat angles P-C4'-P energy: -23.348
tors. eta vs tors. theta energy: -48.736
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: 5
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -567.387321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.387321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.530285 (E_RNA)
where:
Base-Base interactions energy: -409.365
where: short stacking energy: -162.316
Base-Backbone interact. energy: -0.008
local terms energy: -158.157328
where:
bonds (distance) C4'-P energy: -26.321
bonds (distance) P-C4' energy: -24.320
flat angles C4'-P-C4' energy: -31.976
flat angles P-C4'-P energy: -25.561
tors. eta vs tors. theta energy: -49.978
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: 4
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -547.334493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.334493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.558626 (E_RNA)
where:
Base-Base interactions energy: -392.052
where: short stacking energy: -150.936
Base-Backbone interact. energy: -0.003
local terms energy: -158.037590
where:
bonds (distance) C4'-P energy: -29.513
bonds (distance) P-C4' energy: -31.903
flat angles C4'-P-C4' energy: -28.163
flat angles P-C4'-P energy: -23.595
tors. eta vs tors. theta energy: -44.864
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.535 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -553.622439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.622439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.164206 (E_RNA)
where:
Base-Base interactions energy: -394.910
where: short stacking energy: -155.885
Base-Backbone interact. energy: -0.010
local terms energy: -159.243726
where:
bonds (distance) C4'-P energy: -23.760
bonds (distance) P-C4' energy: -27.873
flat angles C4'-P-C4' energy: -32.731
flat angles P-C4'-P energy: -24.596
tors. eta vs tors. theta energy: -50.283
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: 7
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -539.125423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.125423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.458885 (E_RNA)
where:
Base-Base interactions energy: -391.425
where: short stacking energy: -160.020
Base-Backbone interact. energy: -0.302
local terms energy: -147.731583
where:
bonds (distance) C4'-P energy: -22.536
bonds (distance) P-C4' energy: -25.086
flat angles C4'-P-C4' energy: -27.594
flat angles P-C4'-P energy: -24.046
tors. eta vs tors. theta energy: -48.469
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -521.816016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.816016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.330631 (E_RNA)
where:
Base-Base interactions energy: -385.958
where: short stacking energy: -152.394
Base-Backbone interact. energy: -0.048
local terms energy: -136.324916
where:
bonds (distance) C4'-P energy: -24.302
bonds (distance) P-C4' energy: -19.747
flat angles C4'-P-C4' energy: -30.162
flat angles P-C4'-P energy: -18.616
tors. eta vs tors. theta energy: -43.497
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: 8
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -477.983699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.983699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.669463 (E_RNA)
where:
Base-Base interactions energy: -345.522
where: short stacking energy: -134.996
Base-Backbone interact. energy: -0.307
local terms energy: -132.840586
where:
bonds (distance) C4'-P energy: -24.610
bonds (distance) P-C4' energy: -19.812
flat angles C4'-P-C4' energy: -33.098
flat angles P-C4'-P energy: -18.576
tors. eta vs tors. theta energy: -36.745
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: 9, replica: 6
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -451.048831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.048831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.558530 (E_RNA)
where:
Base-Base interactions energy: -334.281
where: short stacking energy: -124.403
Base-Backbone interact. energy: 0.137
local terms energy: -119.414993
where:
bonds (distance) C4'-P energy: -21.994
bonds (distance) P-C4' energy: -18.599
flat angles C4'-P-C4' energy: -26.737
flat angles P-C4'-P energy: -15.090
tors. eta vs tors. theta energy: -36.996
Dist. restrs. and SS energy: 2.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -428.988776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.988776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.569169 (E_RNA)
where:
Base-Base interactions energy: -317.609
where: short stacking energy: -111.437
Base-Backbone interact. energy: 4.158
local terms energy: -117.118763
where:
bonds (distance) C4'-P energy: -24.106
bonds (distance) P-C4' energy: -19.925
flat angles C4'-P-C4' energy: -28.087
flat angles P-C4'-P energy: -18.627
tors. eta vs tors. theta energy: -26.375
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -564.608824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.608824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.849072 (E_RNA)
where:
Base-Base interactions energy: -412.621
where: short stacking energy: -167.017
Base-Backbone interact. energy: -0.003
local terms energy: -152.225373
where:
bonds (distance) C4'-P energy: -21.305
bonds (distance) P-C4' energy: -33.057
flat angles C4'-P-C4' energy: -27.178
flat angles P-C4'-P energy: -24.303
tors. eta vs tors. theta energy: -46.382
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: 5
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -558.845519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.845519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.179620 (E_RNA)
where:
Base-Base interactions energy: -407.471
where: short stacking energy: -168.224
Base-Backbone interact. energy: -0.125
local terms energy: -151.583134
where:
bonds (distance) C4'-P energy: -30.241
bonds (distance) P-C4' energy: -22.609
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -17.251
tors. eta vs tors. theta energy: -48.544
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: 3, replica: 9
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -564.867284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.867284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.340134 (E_RNA)
where:
Base-Base interactions energy: -408.176
where: short stacking energy: -157.775
Base-Backbone interact. energy: -0.052
local terms energy: -157.111822
where:
bonds (distance) C4'-P energy: -25.568
bonds (distance) P-C4' energy: -26.956
flat angles C4'-P-C4' energy: -31.668
flat angles P-C4'-P energy: -23.736
tors. eta vs tors. theta energy: -49.183
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -556.353702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.353702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.484643 (E_RNA)
where:
Base-Base interactions energy: -397.920
where: short stacking energy: -155.275
Base-Backbone interact. energy: -0.085
local terms energy: -158.765232
where:
bonds (distance) C4'-P energy: -23.067
bonds (distance) P-C4' energy: -32.077
flat angles C4'-P-C4' energy: -31.484
flat angles P-C4'-P energy: -23.022
tors. eta vs tors. theta energy: -49.114
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -543.323096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.323096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.483058 (E_RNA)
where:
Base-Base interactions energy: -403.713
where: short stacking energy: -158.349
Base-Backbone interact. energy: 1.077
local terms energy: -141.652347
where:
bonds (distance) C4'-P energy: -20.977
bonds (distance) P-C4' energy: -25.730
flat angles C4'-P-C4' energy: -30.430
flat angles P-C4'-P energy: -15.224
tors. eta vs tors. theta energy: -49.291
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -547.661654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.661654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.693709 (E_RNA)
where:
Base-Base interactions energy: -398.893
where: short stacking energy: -160.634
Base-Backbone interact. energy: -0.018
local terms energy: -148.782448
where:
bonds (distance) C4'-P energy: -27.588
bonds (distance) P-C4' energy: -24.787
flat angles C4'-P-C4' energy: -25.961
flat angles P-C4'-P energy: -23.042
tors. eta vs tors. theta energy: -47.404
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: 7, replica: 2
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -537.658908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.658908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.211169 (E_RNA)
where:
Base-Base interactions energy: -384.354
where: short stacking energy: -150.959
Base-Backbone interact. energy: -0.316
local terms energy: -153.541273
where:
bonds (distance) C4'-P energy: -24.035
bonds (distance) P-C4' energy: -29.250
flat angles C4'-P-C4' energy: -26.167
flat angles P-C4'-P energy: -24.412
tors. eta vs tors. theta energy: -49.678
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -461.160424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.160424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.375152 (E_RNA)
where:
Base-Base interactions energy: -330.630
where: short stacking energy: -129.195
Base-Backbone interact. energy: -0.496
local terms energy: -134.249887
where:
bonds (distance) C4'-P energy: -26.441
bonds (distance) P-C4' energy: -21.256
flat angles C4'-P-C4' energy: -33.559
flat angles P-C4'-P energy: -15.262
tors. eta vs tors. theta energy: -37.732
Dist. restrs. and SS energy: 4.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -440.424214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.424214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.225114 (E_RNA)
where:
Base-Base interactions energy: -325.587
where: short stacking energy: -121.866
Base-Backbone interact. energy: 0.679
local terms energy: -118.893698
where:
bonds (distance) C4'-P energy: -21.332
bonds (distance) P-C4' energy: -13.892
flat angles C4'-P-C4' energy: -28.721
flat angles P-C4'-P energy: -20.058
tors. eta vs tors. theta energy: -34.891
Dist. restrs. and SS energy: 2.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -423.781897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.781897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.479678 (E_RNA)
where:
Base-Base interactions energy: -317.099
where: short stacking energy: -124.501
Base-Backbone interact. energy: 3.038
local terms energy: -111.418325
where:
bonds (distance) C4'-P energy: -16.750
bonds (distance) P-C4' energy: -18.056
flat angles C4'-P-C4' energy: -27.600
flat angles P-C4'-P energy: -13.760
tors. eta vs tors. theta energy: -35.253
Dist. restrs. and SS energy: 1.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -568.909743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.909743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.938021 (E_RNA)
where:
Base-Base interactions energy: -403.369
where: short stacking energy: -163.659
Base-Backbone interact. energy: -0.134
local terms energy: -165.435614
where:
bonds (distance) C4'-P energy: -27.267
bonds (distance) P-C4' energy: -30.461
flat angles C4'-P-C4' energy: -32.461
flat angles P-C4'-P energy: -24.727
tors. eta vs tors. theta energy: -50.520
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: 1
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -574.299888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.299888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.554595 (E_RNA)
where:
Base-Base interactions energy: -407.856
where: short stacking energy: -163.164
Base-Backbone interact. energy: -0.003
local terms energy: -166.695948
where:
bonds (distance) C4'-P energy: -24.265
bonds (distance) P-C4' energy: -31.175
flat angles C4'-P-C4' energy: -32.953
flat angles P-C4'-P energy: -26.012
tors. eta vs tors. theta energy: -52.291
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: 9
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -565.179153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.179153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.474726 (E_RNA)
where:
Base-Base interactions energy: -399.505
where: short stacking energy: -153.580
Base-Backbone interact. energy: -0.444
local terms energy: -165.525497
where:
bonds (distance) C4'-P energy: -29.828
bonds (distance) P-C4' energy: -30.360
flat angles C4'-P-C4' energy: -35.444
flat angles P-C4'-P energy: -24.205
tors. eta vs tors. theta energy: -45.689
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: 10
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -564.006232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.006232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.296798 (E_RNA)
where:
Base-Base interactions energy: -395.857
where: short stacking energy: -158.985
Base-Backbone interact. energy: -0.424
local terms energy: -168.016334
where:
bonds (distance) C4'-P energy: -34.212
bonds (distance) P-C4' energy: -29.404
flat angles C4'-P-C4' energy: -31.628
flat angles P-C4'-P energy: -22.957
tors. eta vs tors. theta energy: -49.816
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: 5, replica: 7
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -540.210647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.210647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.652824 (E_RNA)
where:
Base-Base interactions energy: -394.845
where: short stacking energy: -162.716
Base-Backbone interact. energy: -0.530
local terms energy: -145.278340
where:
bonds (distance) C4'-P energy: -27.919
bonds (distance) P-C4' energy: -21.787
flat angles C4'-P-C4' energy: -27.387
flat angles P-C4'-P energy: -18.822
tors. eta vs tors. theta energy: -49.363
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: 4
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -536.561351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.561351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.039689 (E_RNA)
where:
Base-Base interactions energy: -392.175
where: short stacking energy: -156.538
Base-Backbone interact. energy: -0.002
local terms energy: -144.863111
where:
bonds (distance) C4'-P energy: -25.331
bonds (distance) P-C4' energy: -26.048
flat angles C4'-P-C4' energy: -29.003
flat angles P-C4'-P energy: -18.997
tors. eta vs tors. theta energy: -45.483
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: 2
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -544.551578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.551578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.177445 (E_RNA)
where:
Base-Base interactions energy: -395.110
where: short stacking energy: -161.099
Base-Backbone interact. energy: -0.003
local terms energy: -150.064596
where:
bonds (distance) C4'-P energy: -19.034
bonds (distance) P-C4' energy: -27.588
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -21.301
tors. eta vs tors. theta energy: -49.590
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -484.290237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.290237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.194761 (E_RNA)
where:
Base-Base interactions energy: -356.540
where: short stacking energy: -131.830
Base-Backbone interact. energy: 0.977
local terms energy: -130.631646
where:
bonds (distance) C4'-P energy: -24.486
bonds (distance) P-C4' energy: -25.020
flat angles C4'-P-C4' energy: -31.938
flat angles P-C4'-P energy: -15.793
tors. eta vs tors. theta energy: -33.395
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -440.063137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.063137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.086852 (E_RNA)
where:
Base-Base interactions energy: -313.780
where: short stacking energy: -110.132
Base-Backbone interact. energy: 3.737
local terms energy: -136.042995
where:
bonds (distance) C4'-P energy: -27.788
bonds (distance) P-C4' energy: -27.929
flat angles C4'-P-C4' energy: -29.870
flat angles P-C4'-P energy: -19.991
tors. eta vs tors. theta energy: -30.464
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: 10, replica: 8
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -428.101475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.101475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.300792 (E_RNA)
where:
Base-Base interactions energy: -306.582
where: short stacking energy: -117.546
Base-Backbone interact. energy: -0.144
local terms energy: -123.627109
where:
bonds (distance) C4'-P energy: -24.678
bonds (distance) P-C4' energy: -19.493
flat angles C4'-P-C4' energy: -24.051
flat angles P-C4'-P energy: -20.898
tors. eta vs tors. theta energy: -34.508
Dist. restrs. and SS energy: 2.199 (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: 5
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -561.996201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.996201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.079611 (E_RNA)
where:
Base-Base interactions energy: -397.616
where: short stacking energy: -156.501
Base-Backbone interact. energy: -0.020
local terms energy: -164.443278
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -32.507
flat angles C4'-P-C4' energy: -32.853
flat angles P-C4'-P energy: -21.846
tors. eta vs tors. theta energy: -48.743
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: 1
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -560.580473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.580473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.827880 (E_RNA)
where:
Base-Base interactions energy: -398.739
where: short stacking energy: -160.913
Base-Backbone interact. energy: -0.295
local terms energy: -161.793696
where:
bonds (distance) C4'-P energy: -28.815
bonds (distance) P-C4' energy: -31.084
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -18.955
tors. eta vs tors. theta energy: -50.802
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: 3, replica: 9
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -566.306114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.306114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.719036 (E_RNA)
where:
Base-Base interactions energy: -404.803
where: short stacking energy: -165.620
Base-Backbone interact. energy: -0.002
local terms energy: -161.913205
where:
bonds (distance) C4'-P energy: -26.305
bonds (distance) P-C4' energy: -24.188
flat angles C4'-P-C4' energy: -36.326
flat angles P-C4'-P energy: -23.546
tors. eta vs tors. theta energy: -51.550
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -545.698249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.698249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.097629 (E_RNA)
where:
Base-Base interactions energy: -406.997
where: short stacking energy: -164.487
Base-Backbone interact. energy: -0.003
local terms energy: -139.098321
where:
bonds (distance) C4'-P energy: -24.093
bonds (distance) P-C4' energy: -18.243
flat angles C4'-P-C4' energy: -24.942
flat angles P-C4'-P energy: -26.553
tors. eta vs tors. theta energy: -45.267
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -550.267169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.267169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.542020 (E_RNA)
where:
Base-Base interactions energy: -406.770
where: short stacking energy: -161.171
Base-Backbone interact. energy: -0.005
local terms energy: -143.779862
where:
bonds (distance) C4'-P energy: -29.974
bonds (distance) P-C4' energy: -24.511
flat angles C4'-P-C4' energy: -27.035
flat angles P-C4'-P energy: -14.827
tors. eta vs tors. theta energy: -47.432
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -545.597861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.597861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.814331 (E_RNA)
where:
Base-Base interactions energy: -396.089
where: short stacking energy: -159.050
Base-Backbone interact. energy: -0.017
local terms energy: -149.708000
where:
bonds (distance) C4'-P energy: -25.710
bonds (distance) P-C4' energy: -19.621
flat angles C4'-P-C4' energy: -32.422
flat angles P-C4'-P energy: -22.104
tors. eta vs tors. theta energy: -49.851
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -534.792769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.792769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.160998 (E_RNA)
where:
Base-Base interactions energy: -372.402
where: short stacking energy: -146.572
Base-Backbone interact. energy: -0.591
local terms energy: -162.168290
where:
bonds (distance) C4'-P energy: -25.846
bonds (distance) P-C4' energy: -28.497
flat angles C4'-P-C4' energy: -33.828
flat angles P-C4'-P energy: -27.455
tors. eta vs tors. theta energy: -46.543
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: 8, replica: 3
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -446.446075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.446075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.967576 (E_RNA)
where:
Base-Base interactions energy: -326.911
where: short stacking energy: -123.710
Base-Backbone interact. energy: 0.344
local terms energy: -122.991239
where:
bonds (distance) C4'-P energy: -18.103
bonds (distance) P-C4' energy: -27.547
flat angles C4'-P-C4' energy: -28.131
flat angles P-C4'-P energy: -18.634
tors. eta vs tors. theta energy: -30.577
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -451.656516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.656516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.026491 (E_RNA)
where:
Base-Base interactions energy: -334.904
where: short stacking energy: -131.653
Base-Backbone interact. energy: -0.385
local terms energy: -118.737465
where:
bonds (distance) C4'-P energy: -20.691
bonds (distance) P-C4' energy: -22.614
flat angles C4'-P-C4' energy: -22.822
flat angles P-C4'-P energy: -14.795
tors. eta vs tors. theta energy: -37.815
Dist. restrs. and SS energy: 2.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -442.913011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.913011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.381261 (E_RNA)
where:
Base-Base interactions energy: -325.903
where: short stacking energy: -121.732
Base-Backbone interact. energy: 0.861
local terms energy: -120.339090
where:
bonds (distance) C4'-P energy: -23.171
bonds (distance) P-C4' energy: -26.653
flat angles C4'-P-C4' energy: -24.108
flat angles P-C4'-P energy: -14.712
tors. eta vs tors. theta energy: -31.695
Dist. restrs. and SS energy: 2.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -565.191282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.191282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.446963 (E_RNA)
where:
Base-Base interactions energy: -404.997
where: short stacking energy: -157.266
Base-Backbone interact. energy: -0.043
local terms energy: -160.407168
where:
bonds (distance) C4'-P energy: -23.947
bonds (distance) P-C4' energy: -26.443
flat angles C4'-P-C4' energy: -32.691
flat angles P-C4'-P energy: -28.198
tors. eta vs tors. theta energy: -49.128
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -569.790586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.790586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.905385 (E_RNA)
where:
Base-Base interactions energy: -400.271
where: short stacking energy: -163.604
Base-Backbone interact. energy: -0.136
local terms energy: -169.498678
where:
bonds (distance) C4'-P energy: -29.493
bonds (distance) P-C4' energy: -30.970
flat angles C4'-P-C4' energy: -32.606
flat angles P-C4'-P energy: -25.404
tors. eta vs tors. theta energy: -51.025
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: 3, replica: 7
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -557.461992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.461992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.712856 (E_RNA)
where:
Base-Base interactions energy: -398.685
where: short stacking energy: -157.363
Base-Backbone interact. energy: -0.001
local terms energy: -159.027221
where:
bonds (distance) C4'-P energy: -21.713
bonds (distance) P-C4' energy: -28.906
flat angles C4'-P-C4' energy: -31.074
flat angles P-C4'-P energy: -27.922
tors. eta vs tors. theta energy: -49.412
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -551.122983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.122983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.315083 (E_RNA)
where:
Base-Base interactions energy: -395.935
where: short stacking energy: -150.680
Base-Backbone interact. energy: -0.280
local terms energy: -155.100374
where:
bonds (distance) C4'-P energy: -25.506
bonds (distance) P-C4' energy: -24.072
flat angles C4'-P-C4' energy: -32.678
flat angles P-C4'-P energy: -25.442
tors. eta vs tors. theta energy: -47.403
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: 5, replica: 2
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -537.711776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.711776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.834653 (E_RNA)
where:
Base-Base interactions energy: -402.912
where: short stacking energy: -160.536
Base-Backbone interact. energy: -0.168
local terms energy: -134.755216
where:
bonds (distance) C4'-P energy: -21.753
bonds (distance) P-C4' energy: -15.597
flat angles C4'-P-C4' energy: -33.079
flat angles P-C4'-P energy: -18.989
tors. eta vs tors. theta energy: -45.338
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: 6, replica: 10
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -537.088847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.088847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.442141 (E_RNA)
where:
Base-Base interactions energy: -382.260
where: short stacking energy: -149.659
Base-Backbone interact. energy: -0.165
local terms energy: -155.668011
where:
bonds (distance) C4'-P energy: -19.019
bonds (distance) P-C4' energy: -27.185
flat angles C4'-P-C4' energy: -32.150
flat angles P-C4'-P energy: -29.151
tors. eta vs tors. theta energy: -48.162
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -530.250936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.250936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.541237 (E_RNA)
where:
Base-Base interactions energy: -388.475
where: short stacking energy: -155.865
Base-Backbone interact. energy: -0.005
local terms energy: -142.060492
where:
bonds (distance) C4'-P energy: -22.791
bonds (distance) P-C4' energy: -19.022
flat angles C4'-P-C4' energy: -32.105
flat angles P-C4'-P energy: -22.810
tors. eta vs tors. theta energy: -45.332
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -446.692048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.692048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.231031 (E_RNA)
where:
Base-Base interactions energy: -339.727
where: short stacking energy: -130.988
Base-Backbone interact. energy: 0.814
local terms energy: -109.318532
where:
bonds (distance) C4'-P energy: -22.504
bonds (distance) P-C4' energy: -16.397
flat angles C4'-P-C4' energy: -27.351
flat angles P-C4'-P energy: -10.674
tors. eta vs tors. theta energy: -32.393
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: 9, replica: 8
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -426.740955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.740955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.050418 (E_RNA)
where:
Base-Base interactions energy: -306.600
where: short stacking energy: -116.518
Base-Backbone interact. energy: -0.540
local terms energy: -122.911193
where:
bonds (distance) C4'-P energy: -17.575
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -26.088
flat angles P-C4'-P energy: -14.705
tors. eta vs tors. theta energy: -36.695
Dist. restrs. and SS energy: 3.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -450.231560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.231560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.546952 (E_RNA)
where:
Base-Base interactions energy: -334.082
where: short stacking energy: -123.991
Base-Backbone interact. energy: -0.846
local terms energy: -118.205380
where:
bonds (distance) C4'-P energy: -19.772
bonds (distance) P-C4' energy: -19.654
flat angles C4'-P-C4' energy: -27.098
flat angles P-C4'-P energy: -20.347
tors. eta vs tors. theta energy: -31.335
Dist. restrs. and SS energy: 2.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -568.364426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.364426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.544316 (E_RNA)
where:
Base-Base interactions energy: -403.996
where: short stacking energy: -160.071
Base-Backbone interact. energy: -0.295
local terms energy: -164.253622
where:
bonds (distance) C4'-P energy: -29.757
bonds (distance) P-C4' energy: -29.277
flat angles C4'-P-C4' energy: -32.595
flat angles P-C4'-P energy: -25.951
tors. eta vs tors. theta energy: -46.673
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: 1
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -569.880736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.880736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.031130 (E_RNA)
where:
Base-Base interactions energy: -410.746
where: short stacking energy: -166.445
Base-Backbone interact. energy: -0.001
local terms energy: -159.547094
where:
bonds (distance) C4'-P energy: -26.657
bonds (distance) P-C4' energy: -32.226
flat angles C4'-P-C4' energy: -27.721
flat angles P-C4'-P energy: -24.736
tors. eta vs tors. theta energy: -48.206
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -551.548330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.548330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.968909 (E_RNA)
where:
Base-Base interactions energy: -397.717
where: short stacking energy: -154.007
Base-Backbone interact. energy: -0.002
local terms energy: -154.249438
where:
bonds (distance) C4'-P energy: -23.305
bonds (distance) P-C4' energy: -26.894
flat angles C4'-P-C4' energy: -28.182
flat angles P-C4'-P energy: -25.507
tors. eta vs tors. theta energy: -50.361
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -551.346172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.346172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.736264 (E_RNA)
where:
Base-Base interactions energy: -396.956
where: short stacking energy: -158.260
Base-Backbone interact. energy: -0.004
local terms energy: -154.776662
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -21.118
flat angles C4'-P-C4' energy: -32.940
flat angles P-C4'-P energy: -26.148
tors. eta vs tors. theta energy: -47.835
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: 2
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -542.489436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.489436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.999946 (E_RNA)
where:
Base-Base interactions energy: -388.615
where: short stacking energy: -151.160
Base-Backbone interact. energy: -0.629
local terms energy: -153.756155
where:
bonds (distance) C4'-P energy: -23.735
bonds (distance) P-C4' energy: -28.856
flat angles C4'-P-C4' energy: -33.053
flat angles P-C4'-P energy: -20.170
tors. eta vs tors. theta energy: -47.943
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: 4
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -548.794156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.794156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.295714 (E_RNA)
where:
Base-Base interactions energy: -395.343
where: short stacking energy: -158.014
Base-Backbone interact. energy: -0.332
local terms energy: -153.620144
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -26.951
flat angles C4'-P-C4' energy: -32.993
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -44.617
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -522.782418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.782418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.838856 (E_RNA)
where:
Base-Base interactions energy: -386.955
where: short stacking energy: -150.144
Base-Backbone interact. energy: -0.003
local terms energy: -135.881481
where:
bonds (distance) C4'-P energy: -17.070
bonds (distance) P-C4' energy: -22.681
flat angles C4'-P-C4' energy: -30.308
flat angles P-C4'-P energy: -21.624
tors. eta vs tors. theta energy: -44.199
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: 8, replica: 8
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -449.189315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.189315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.138770 (E_RNA)
where:
Base-Base interactions energy: -342.048
where: short stacking energy: -128.244
Base-Backbone interact. energy: 2.550
local terms energy: -111.640313
where:
bonds (distance) C4'-P energy: -12.320
bonds (distance) P-C4' energy: -24.643
flat angles C4'-P-C4' energy: -29.812
flat angles P-C4'-P energy: -12.301
tors. eta vs tors. theta energy: -32.563
Dist. restrs. and SS energy: 1.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -437.630717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.630717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.915403 (E_RNA)
where:
Base-Base interactions energy: -320.230
where: short stacking energy: -113.718
Base-Backbone interact. energy: -0.587
local terms energy: -120.098080
where:
bonds (distance) C4'-P energy: -21.046
bonds (distance) P-C4' energy: -19.304
flat angles C4'-P-C4' energy: -29.053
flat angles P-C4'-P energy: -20.811
tors. eta vs tors. theta energy: -29.883
Dist. restrs. and SS energy: 3.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -446.480437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.480437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.539596 (E_RNA)
where:
Base-Base interactions energy: -331.968
where: short stacking energy: -124.756
Base-Backbone interact. energy: 1.614
local terms energy: -119.940028
where:
bonds (distance) C4'-P energy: -28.027
bonds (distance) P-C4' energy: -20.864
flat angles C4'-P-C4' energy: -23.550
flat angles P-C4'-P energy: -12.674
tors. eta vs tors. theta energy: -34.826
Dist. restrs. and SS energy: 3.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -574.932079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.932079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.106854 (E_RNA)
where:
Base-Base interactions energy: -414.058
where: short stacking energy: -167.905
Base-Backbone interact. energy: -0.294
local terms energy: -160.755383
where:
bonds (distance) C4'-P energy: -27.942
bonds (distance) P-C4' energy: -27.626
flat angles C4'-P-C4' energy: -27.705
flat angles P-C4'-P energy: -25.835
tors. eta vs tors. theta energy: -51.647
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: 126
Temperature: 0.950000
Total energy: -561.817860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.817860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.024712 (E_RNA)
where:
Base-Base interactions energy: -398.749
where: short stacking energy: -157.925
Base-Backbone interact. energy: -0.078
local terms energy: -163.197909
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -33.599
flat angles C4'-P-C4' energy: -34.470
flat angles P-C4'-P energy: -24.507
tors. eta vs tors. theta energy: -45.522
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: 9
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -559.835612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.835612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.139240 (E_RNA)
where:
Base-Base interactions energy: -399.062
where: short stacking energy: -160.727
Base-Backbone interact. energy: -0.001
local terms energy: -161.076448
where:
bonds (distance) C4'-P energy: -26.366
bonds (distance) P-C4' energy: -30.842
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -49.616
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: 7
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -544.878711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.878711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.196996 (E_RNA)
where:
Base-Base interactions energy: -392.036
where: short stacking energy: -158.316
Base-Backbone interact. energy: -0.009
local terms energy: -153.152076
where:
bonds (distance) C4'-P energy: -22.728
bonds (distance) P-C4' energy: -22.755
flat angles C4'-P-C4' energy: -32.410
flat angles P-C4'-P energy: -24.976
tors. eta vs tors. theta energy: -50.283
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: 5, replica: 4
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -528.460083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.460083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.936547 (E_RNA)
where:
Base-Base interactions energy: -379.832
where: short stacking energy: -152.977
Base-Backbone interact. energy: -0.001
local terms energy: -150.637807
where:
bonds (distance) C4'-P energy: -22.145
bonds (distance) P-C4' energy: -29.936
flat angles C4'-P-C4' energy: -31.960
flat angles P-C4'-P energy: -21.175
tors. eta vs tors. theta energy: -45.422
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -536.562289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.562289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.695733 (E_RNA)
where:
Base-Base interactions energy: -389.589
where: short stacking energy: -153.462
Base-Backbone interact. energy: -0.026
local terms energy: -147.080174
where:
bonds (distance) C4'-P energy: -23.389
bonds (distance) P-C4' energy: -30.318
flat angles C4'-P-C4' energy: -24.310
flat angles P-C4'-P energy: -22.243
tors. eta vs tors. theta energy: -46.821
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: 7, replica: 8
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -463.402522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.402522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.979305 (E_RNA)
where:
Base-Base interactions energy: -345.032
where: short stacking energy: -125.951
Base-Backbone interact. energy: -0.149
local terms energy: -118.798155
where:
bonds (distance) C4'-P energy: -13.876
bonds (distance) P-C4' energy: -24.947
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -19.530
tors. eta vs tors. theta energy: -30.796
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -519.816090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.816090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.180444 (E_RNA)
where:
Base-Base interactions energy: -379.831
where: short stacking energy: -153.243
Base-Backbone interact. energy: -0.042
local terms energy: -140.307041
where:
bonds (distance) C4'-P energy: -19.497
bonds (distance) P-C4' energy: -24.559
flat angles C4'-P-C4' energy: -28.537
flat angles P-C4'-P energy: -19.986
tors. eta vs tors. theta energy: -47.729
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: 6
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -461.136843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.136843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.364121 (E_RNA)
where:
Base-Base interactions energy: -339.685
where: short stacking energy: -128.625
Base-Backbone interact. energy: -0.528
local terms energy: -122.375665
where:
bonds (distance) C4'-P energy: -19.537
bonds (distance) P-C4' energy: -18.698
flat angles C4'-P-C4' energy: -25.606
flat angles P-C4'-P energy: -22.254
tors. eta vs tors. theta energy: -36.282
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -451.303555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.303555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.766328 (E_RNA)
where:
Base-Base interactions energy: -338.206
where: short stacking energy: -119.355
Base-Backbone interact. energy: 3.547
local terms energy: -119.107170
where:
bonds (distance) C4'-P energy: -16.716
bonds (distance) P-C4' energy: -22.528
flat angles C4'-P-C4' energy: -28.008
flat angles P-C4'-P energy: -15.264
tors. eta vs tors. theta energy: -36.591
Dist. restrs. and SS energy: 2.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -575.244513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.244513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.348502 (E_RNA)
where:
Base-Base interactions energy: -403.657
where: short stacking energy: -162.117
Base-Backbone interact. energy: -0.122
local terms energy: -171.569123
where:
bonds (distance) C4'-P energy: -29.086
bonds (distance) P-C4' energy: -34.282
flat angles C4'-P-C4' energy: -34.365
flat angles P-C4'-P energy: -25.039
tors. eta vs tors. theta energy: -48.797
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -562.120269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.120269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.158209 (E_RNA)
where:
Base-Base interactions energy: -400.029
where: short stacking energy: -150.929
Base-Backbone interact. energy: -0.001
local terms energy: -162.129150
where:
bonds (distance) C4'-P energy: -23.971
bonds (distance) P-C4' energy: -32.672
flat angles C4'-P-C4' energy: -33.715
flat angles P-C4'-P energy: -23.594
tors. eta vs tors. theta energy: -48.177
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: 127
Temperature: 1.000000
Total energy: -558.556192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.556192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.625705 (E_RNA)
where:
Base-Base interactions energy: -402.998
where: short stacking energy: -162.617
Base-Backbone interact. energy: -0.160
local terms energy: -155.468227
where:
bonds (distance) C4'-P energy: -31.874
bonds (distance) P-C4' energy: -24.701
flat angles C4'-P-C4' energy: -30.088
flat angles P-C4'-P energy: -20.315
tors. eta vs tors. theta energy: -48.491
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: 4, replica: 4
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -544.859974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.859974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.216161 (E_RNA)
where:
Base-Base interactions energy: -391.960
where: short stacking energy: -156.750
Base-Backbone interact. energy: -0.072
local terms energy: -153.183825
where:
bonds (distance) C4'-P energy: -28.367
bonds (distance) P-C4' energy: -25.981
flat angles C4'-P-C4' energy: -31.730
flat angles P-C4'-P energy: -20.977
tors. eta vs tors. theta energy: -46.129
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: 5, replica: 7
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -551.182252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.182252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.674702 (E_RNA)
where:
Base-Base interactions energy: -398.126
where: short stacking energy: -159.719
Base-Backbone interact. energy: -0.001
local terms energy: -153.547741
where:
bonds (distance) C4'-P energy: -25.734
bonds (distance) P-C4' energy: -27.879
flat angles C4'-P-C4' energy: -28.170
flat angles P-C4'-P energy: -22.688
tors. eta vs tors. theta energy: -49.076
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: 8
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -478.838417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.838417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.017483 (E_RNA)
where:
Base-Base interactions energy: -349.369
where: short stacking energy: -128.040
Base-Backbone interact. energy: 6.327
local terms energy: -135.975733
where:
bonds (distance) C4'-P energy: -19.911
bonds (distance) P-C4' energy: -23.775
flat angles C4'-P-C4' energy: -31.058
flat angles P-C4'-P energy: -22.131
tors. eta vs tors. theta energy: -39.100
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: 7, replica: 2
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -532.293296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.293296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.832329 (E_RNA)
where:
Base-Base interactions energy: -379.305
where: short stacking energy: -153.063
Base-Backbone interact. energy: -0.001
local terms energy: -153.957799
where:
bonds (distance) C4'-P energy: -26.543
bonds (distance) P-C4' energy: -28.941
flat angles C4'-P-C4' energy: -28.294
flat angles P-C4'-P energy: -23.116
tors. eta vs tors. theta energy: -47.064
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -501.673391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.673391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.729638 (E_RNA)
where:
Base-Base interactions energy: -369.348
where: short stacking energy: -147.752
Base-Backbone interact. energy: -0.017
local terms energy: -133.364773
where:
bonds (distance) C4'-P energy: -20.520
bonds (distance) P-C4' energy: -16.654
flat angles C4'-P-C4' energy: -29.583
flat angles P-C4'-P energy: -18.126
tors. eta vs tors. theta energy: -48.482
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -473.972518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.972518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.442520 (E_RNA)
where:
Base-Base interactions energy: -334.167
where: short stacking energy: -137.399
Base-Backbone interact. energy: 1.480
local terms energy: -142.755594
where:
bonds (distance) C4'-P energy: -21.853
bonds (distance) P-C4' energy: -25.614
flat angles C4'-P-C4' energy: -33.374
flat angles P-C4'-P energy: -25.889
tors. eta vs tors. theta energy: -36.026
Dist. restrs. and SS energy: 1.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -431.426400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.426400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.032268 (E_RNA)
where:
Base-Base interactions energy: -304.474
where: short stacking energy: -116.993
Base-Backbone interact. energy: -0.965
local terms energy: -129.564071
where:
bonds (distance) C4'-P energy: -15.456
bonds (distance) P-C4' energy: -29.829
flat angles C4'-P-C4' energy: -28.267
flat angles P-C4'-P energy: -22.497
tors. eta vs tors. theta energy: -33.514
Dist. restrs. and SS energy: 2.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -572.074150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.074150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.107260 (E_RNA)
where:
Base-Base interactions energy: -413.016
where: short stacking energy: -160.936
Base-Backbone interact. energy: -0.002
local terms energy: -159.088590
where:
bonds (distance) C4'-P energy: -24.280
bonds (distance) P-C4' energy: -32.521
flat angles C4'-P-C4' energy: -29.737
flat angles P-C4'-P energy: -24.170
tors. eta vs tors. theta energy: -48.381
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -564.350512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.350512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.481999 (E_RNA)
where:
Base-Base interactions energy: -403.444
where: short stacking energy: -160.360
Base-Backbone interact. energy: -0.006
local terms energy: -161.228044
where:
bonds (distance) C4'-P energy: -28.503
bonds (distance) P-C4' energy: -26.667
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -25.743
tors. eta vs tors. theta energy: -48.087
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -558.694716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.694716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.926458 (E_RNA)
where:
Base-Base interactions energy: -404.706
where: short stacking energy: -164.247
Base-Backbone interact. energy: -0.239
local terms energy: -153.980708
where:
bonds (distance) C4'-P energy: -26.153
bonds (distance) P-C4' energy: -27.843
flat angles C4'-P-C4' energy: -27.174
flat angles P-C4'-P energy: -23.288
tors. eta vs tors. theta energy: -49.522
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -546.849063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.849063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.163330 (E_RNA)
where:
Base-Base interactions energy: -391.252
where: short stacking energy: -155.723
Base-Backbone interact. energy: -0.168
local terms energy: -155.744032
where:
bonds (distance) C4'-P energy: -28.387
bonds (distance) P-C4' energy: -30.004
flat angles C4'-P-C4' energy: -34.455
flat angles P-C4'-P energy: -16.381
tors. eta vs tors. theta energy: -46.518
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: 7
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -551.567004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.567004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.438385 (E_RNA)
where:
Base-Base interactions energy: -390.671
where: short stacking energy: -154.490
Base-Backbone interact. energy: -0.633
local terms energy: -161.134627
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -31.840
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -20.661
tors. eta vs tors. theta energy: -48.214
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -468.028568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.028568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.429345 (E_RNA)
where:
Base-Base interactions energy: -340.064
where: short stacking energy: -127.690
Base-Backbone interact. energy: -0.295
local terms energy: -129.069810
where:
bonds (distance) C4'-P energy: -22.786
bonds (distance) P-C4' energy: -24.914
flat angles C4'-P-C4' energy: -31.329
flat angles P-C4'-P energy: -14.422
tors. eta vs tors. theta energy: -35.618
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -525.543395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.543395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.118715 (E_RNA)
where:
Base-Base interactions energy: -378.913
where: short stacking energy: -151.928
Base-Backbone interact. energy: -0.171
local terms energy: -147.035179
where:
bonds (distance) C4'-P energy: -26.843
bonds (distance) P-C4' energy: -25.782
flat angles C4'-P-C4' energy: -28.819
flat angles P-C4'-P energy: -18.977
tors. eta vs tors. theta energy: -46.614
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: 8, replica: 2
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -521.468926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.468926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.604492 (E_RNA)
where:
Base-Base interactions energy: -379.604
where: short stacking energy: -147.440
Base-Backbone interact. energy: -0.002
local terms energy: -141.998257
where:
bonds (distance) C4'-P energy: -23.981
bonds (distance) P-C4' energy: -25.909
flat angles C4'-P-C4' energy: -27.038
flat angles P-C4'-P energy: -21.809
tors. eta vs tors. theta energy: -43.260
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: 6
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -462.520472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.520472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.558551 (E_RNA)
where:
Base-Base interactions energy: -346.045
where: short stacking energy: -129.144
Base-Backbone interact. energy: -0.143
local terms energy: -120.370544
where:
bonds (distance) C4'-P energy: -13.391
bonds (distance) P-C4' energy: -26.339
flat angles C4'-P-C4' energy: -29.548
flat angles P-C4'-P energy: -15.871
tors. eta vs tors. theta energy: -35.221
Dist. restrs. and SS energy: 4.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -450.268727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.268727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.841895 (E_RNA)
where:
Base-Base interactions energy: -334.800
where: short stacking energy: -114.856
Base-Backbone interact. energy: -0.130
local terms energy: -116.912084
where:
bonds (distance) C4'-P energy: -24.342
bonds (distance) P-C4' energy: -25.257
flat angles C4'-P-C4' energy: -25.391
flat angles P-C4'-P energy: -12.735
tors. eta vs tors. theta energy: -29.187
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: 1, replica: 9
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -562.526354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.526354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.715647 (E_RNA)
where:
Base-Base interactions energy: -398.856
where: short stacking energy: -162.379
Base-Backbone interact. energy: -0.057
local terms energy: -163.802662
where:
bonds (distance) C4'-P energy: -28.132
bonds (distance) P-C4' energy: -30.465
flat angles C4'-P-C4' energy: -30.138
flat angles P-C4'-P energy: -28.408
tors. eta vs tors. theta energy: -46.659
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: 1
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -568.150427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.150427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.370403 (E_RNA)
where:
Base-Base interactions energy: -407.108
where: short stacking energy: -164.768
Base-Backbone interact. energy: -0.290
local terms energy: -160.971956
where:
bonds (distance) C4'-P energy: -25.575
bonds (distance) P-C4' energy: -27.503
flat angles C4'-P-C4' energy: -31.922
flat angles P-C4'-P energy: -24.948
tors. eta vs tors. theta energy: -51.024
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: 3, replica: 4
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -554.621923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.621923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.741335 (E_RNA)
where:
Base-Base interactions energy: -393.766
where: short stacking energy: -155.362
Base-Backbone interact. energy: -0.454
local terms energy: -160.522020
where:
bonds (distance) C4'-P energy: -30.913
bonds (distance) P-C4' energy: -23.759
flat angles C4'-P-C4' energy: -32.942
flat angles P-C4'-P energy: -26.557
tors. eta vs tors. theta energy: -46.351
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -555.983956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.983956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.403428 (E_RNA)
where:
Base-Base interactions energy: -390.236
where: short stacking energy: -154.601
Base-Backbone interact. energy: -0.283
local terms energy: -165.883954
where:
bonds (distance) C4'-P energy: -32.283
bonds (distance) P-C4' energy: -27.553
flat angles C4'-P-C4' energy: -30.732
flat angles P-C4'-P energy: -24.866
tors. eta vs tors. theta energy: -50.450
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: 5
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -538.883422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.883422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.238565 (E_RNA)
where:
Base-Base interactions energy: -385.705
where: short stacking energy: -150.380
Base-Backbone interact. energy: -0.003
local terms energy: -154.731405
where:
bonds (distance) C4'-P energy: -22.349
bonds (distance) P-C4' energy: -32.636
flat angles C4'-P-C4' energy: -31.728
flat angles P-C4'-P energy: -25.525
tors. eta vs tors. theta energy: -42.493
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -529.468904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.468904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.829062 (E_RNA)
where:
Base-Base interactions energy: -390.218
where: short stacking energy: -155.620
Base-Backbone interact. energy: -0.005
local terms energy: -139.606020
where:
bonds (distance) C4'-P energy: -17.677
bonds (distance) P-C4' energy: -25.121
flat angles C4'-P-C4' energy: -29.911
flat angles P-C4'-P energy: -23.485
tors. eta vs tors. theta energy: -43.412
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: 7, replica: 8
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -459.824418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.824418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.587122 (E_RNA)
where:
Base-Base interactions energy: -342.906
where: short stacking energy: -126.006
Base-Backbone interact. energy: -0.189
local terms energy: -117.492294
where:
bonds (distance) C4'-P energy: -21.635
bonds (distance) P-C4' energy: -30.784
flat angles C4'-P-C4' energy: -22.104
flat angles P-C4'-P energy: -10.352
tors. eta vs tors. theta energy: -32.617
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -454.795921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.795921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.113959 (E_RNA)
where:
Base-Base interactions energy: -327.091
where: short stacking energy: -121.474
Base-Backbone interact. energy: -0.422
local terms energy: -128.600578
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -22.959
flat angles C4'-P-C4' energy: -24.123
flat angles P-C4'-P energy: -22.049
tors. eta vs tors. theta energy: -34.522
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: 2
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -511.470001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.470001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.109858 (E_RNA)
where:
Base-Base interactions energy: -370.923
where: short stacking energy: -146.070
Base-Backbone interact. energy: -0.005
local terms energy: -141.181181
where:
bonds (distance) C4'-P energy: -22.924
bonds (distance) P-C4' energy: -25.435
flat angles C4'-P-C4' energy: -28.132
flat angles P-C4'-P energy: -19.074
tors. eta vs tors. theta energy: -45.616
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -441.904698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.904698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.314188 (E_RNA)
where:
Base-Base interactions energy: -331.707
where: short stacking energy: -112.010
Base-Backbone interact. energy: 0.274
local terms energy: -110.881000
where:
bonds (distance) C4'-P energy: -18.807
bonds (distance) P-C4' energy: -21.093
flat angles C4'-P-C4' energy: -14.373
flat angles P-C4'-P energy: -22.159
tors. eta vs tors. theta energy: -34.449
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: 1, replica: 1
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -574.565111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.565111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.878423 (E_RNA)
where:
Base-Base interactions energy: -409.416
where: short stacking energy: -162.930
Base-Backbone interact. energy: -0.592
local terms energy: -164.871249
where:
bonds (distance) C4'-P energy: -24.194
bonds (distance) P-C4' energy: -27.917
flat angles C4'-P-C4' energy: -32.749
flat angles P-C4'-P energy: -28.303
tors. eta vs tors. theta energy: -51.709
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -554.947459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.947459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.084496 (E_RNA)
where:
Base-Base interactions energy: -400.211
where: short stacking energy: -159.754
Base-Backbone interact. energy: -0.003
local terms energy: -154.869667
where:
bonds (distance) C4'-P energy: -24.650
bonds (distance) P-C4' energy: -29.927
flat angles C4'-P-C4' energy: -28.916
flat angles P-C4'-P energy: -24.619
tors. eta vs tors. theta energy: -46.757
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: 3, replica: 4
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -548.546265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.546265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.780829 (E_RNA)
where:
Base-Base interactions energy: -393.322
where: short stacking energy: -161.657
Base-Backbone interact. energy: -0.012
local terms energy: -155.446445
where:
bonds (distance) C4'-P energy: -27.985
bonds (distance) P-C4' energy: -26.411
flat angles C4'-P-C4' energy: -31.411
flat angles P-C4'-P energy: -22.304
tors. eta vs tors. theta energy: -47.335
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: 4, replica: 7
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -561.937679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.937679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.282403 (E_RNA)
where:
Base-Base interactions energy: -394.398
where: short stacking energy: -159.897
Base-Backbone interact. energy: -0.417
local terms energy: -167.468313
where:
bonds (distance) C4'-P energy: -29.707
bonds (distance) P-C4' energy: -31.272
flat angles C4'-P-C4' energy: -32.135
flat angles P-C4'-P energy: -24.484
tors. eta vs tors. theta energy: -49.869
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: 10
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -540.413247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.413247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.303041 (E_RNA)
where:
Base-Base interactions energy: -385.826
where: short stacking energy: -152.743
Base-Backbone interact. energy: -0.018
local terms energy: -155.459118
where:
bonds (distance) C4'-P energy: -25.419
bonds (distance) P-C4' energy: -30.562
flat angles C4'-P-C4' energy: -34.296
flat angles P-C4'-P energy: -17.862
tors. eta vs tors. theta energy: -47.321
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: 6, replica: 5
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -537.703961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.703961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.733503 (E_RNA)
where:
Base-Base interactions energy: -385.315
where: short stacking energy: -152.149
Base-Backbone interact. energy: -0.036
local terms energy: -153.382446
where:
bonds (distance) C4'-P energy: -28.794
bonds (distance) P-C4' energy: -28.161
flat angles C4'-P-C4' energy: -28.509
flat angles P-C4'-P energy: -22.710
tors. eta vs tors. theta energy: -45.209
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -474.025651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.025651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.442138 (E_RNA)
where:
Base-Base interactions energy: -350.075
where: short stacking energy: -136.241
Base-Backbone interact. energy: 0.330
local terms energy: -124.696982
where:
bonds (distance) C4'-P energy: -22.931
bonds (distance) P-C4' energy: -19.953
flat angles C4'-P-C4' energy: -27.115
flat angles P-C4'-P energy: -19.327
tors. eta vs tors. theta energy: -35.371
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: 8, replica: 8
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -461.496451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.496451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.395435 (E_RNA)
where:
Base-Base interactions energy: -324.470
where: short stacking energy: -122.787
Base-Backbone interact. energy: -2.219
local terms energy: -135.706646
where:
bonds (distance) C4'-P energy: -25.709
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -23.395
flat angles P-C4'-P energy: -21.026
tors. eta vs tors. theta energy: -37.429
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -521.194417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.194417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.487686 (E_RNA)
where:
Base-Base interactions energy: -386.873
where: short stacking energy: -152.583
Base-Backbone interact. energy: -0.002
local terms energy: -134.612094
where:
bonds (distance) C4'-P energy: -26.042
bonds (distance) P-C4' energy: -18.273
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -12.410
tors. eta vs tors. theta energy: -47.068
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: 3
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -446.353292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.353292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.312754 (E_RNA)
where:
Base-Base interactions energy: -336.400
where: short stacking energy: -124.350
Base-Backbone interact. energy: 0.965
local terms energy: -113.877590
where:
bonds (distance) C4'-P energy: -24.539
bonds (distance) P-C4' energy: -22.088
flat angles C4'-P-C4' energy: -21.860
flat angles P-C4'-P energy: -10.029
tors. eta vs tors. theta energy: -35.362
Dist. restrs. and SS energy: 2.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -570.944321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.944321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.142975 (E_RNA)
where:
Base-Base interactions energy: -407.081
where: short stacking energy: -164.702
Base-Backbone interact. energy: -0.002
local terms energy: -164.059418
where:
bonds (distance) C4'-P energy: -30.743
bonds (distance) P-C4' energy: -24.057
flat angles C4'-P-C4' energy: -34.205
flat angles P-C4'-P energy: -24.260
tors. eta vs tors. theta energy: -50.795
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: 4
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -564.339897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.339897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.586962 (E_RNA)
where:
Base-Base interactions energy: -409.347
where: short stacking energy: -161.777
Base-Backbone interact. energy: -0.009
local terms energy: -155.231500
where:
bonds (distance) C4'-P energy: -21.706
bonds (distance) P-C4' energy: -24.730
flat angles C4'-P-C4' energy: -32.310
flat angles P-C4'-P energy: -24.614
tors. eta vs tors. theta energy: -51.871
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: 3, replica: 9
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -548.579255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.579255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.898549 (E_RNA)
where:
Base-Base interactions energy: -405.648
where: short stacking energy: -158.021
Base-Backbone interact. energy: -0.041
local terms energy: -143.209175
where:
bonds (distance) C4'-P energy: -22.285
bonds (distance) P-C4' energy: -25.355
flat angles C4'-P-C4' energy: -30.717
flat angles P-C4'-P energy: -16.892
tors. eta vs tors. theta energy: -47.961
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -556.350776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.350776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.614752 (E_RNA)
where:
Base-Base interactions energy: -402.041
where: short stacking energy: -158.486
Base-Backbone interact. energy: -0.003
local terms energy: -154.571370
where:
bonds (distance) C4'-P energy: -26.303
bonds (distance) P-C4' energy: -23.787
flat angles C4'-P-C4' energy: -30.336
flat angles P-C4'-P energy: -22.729
tors. eta vs tors. theta energy: -51.416
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: 10
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -538.390119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.390119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.511383 (E_RNA)
where:
Base-Base interactions energy: -386.008
where: short stacking energy: -153.260
Base-Backbone interact. energy: -0.023
local terms energy: -152.782498
where:
bonds (distance) C4'-P energy: -27.978
bonds (distance) P-C4' energy: -23.895
flat angles C4'-P-C4' energy: -30.146
flat angles P-C4'-P energy: -20.655
tors. eta vs tors. theta energy: -50.109
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -522.461650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.461650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.201072 (E_RNA)
where:
Base-Base interactions energy: -386.286
where: short stacking energy: -137.924
Base-Backbone interact. energy: 1.541
local terms energy: -138.456225
where:
bonds (distance) C4'-P energy: -18.088
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -27.306
flat angles P-C4'-P energy: -20.236
tors. eta vs tors. theta energy: -44.734
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: 7, replica: 6
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -451.941814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.941814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.060102 (E_RNA)
where:
Base-Base interactions energy: -338.526
where: short stacking energy: -130.672
Base-Backbone interact. energy: -1.755
local terms energy: -117.434889
where:
bonds (distance) C4'-P energy: -16.494
bonds (distance) P-C4' energy: -18.731
flat angles C4'-P-C4' energy: -27.111
flat angles P-C4'-P energy: -18.669
tors. eta vs tors. theta energy: -36.428
Dist. restrs. and SS energy: 4.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.656 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -515.450851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.450851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.322137 (E_RNA)
where:
Base-Base interactions energy: -374.574
where: short stacking energy: -144.549
Base-Backbone interact. energy: -0.010
local terms energy: -141.738404
where:
bonds (distance) C4'-P energy: -24.733
bonds (distance) P-C4' energy: -25.286
flat angles C4'-P-C4' energy: -29.843
flat angles P-C4'-P energy: -18.629
tors. eta vs tors. theta energy: -43.247
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -421.082564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.082564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.356316 (E_RNA)
where:
Base-Base interactions energy: -311.148
where: short stacking energy: -116.296
Base-Backbone interact. energy: -1.027
local terms energy: -116.181773
where:
bonds (distance) C4'-P energy: -21.682
bonds (distance) P-C4' energy: -21.480
flat angles C4'-P-C4' energy: -29.852
flat angles P-C4'-P energy: -15.424
tors. eta vs tors. theta energy: -27.743
Dist. restrs. and SS energy: 7.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -428.047783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.047783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.608446 (E_RNA)
where:
Base-Base interactions energy: -310.837
where: short stacking energy: -120.442
Base-Backbone interact. energy: -0.715
local terms energy: -120.055647
where:
bonds (distance) C4'-P energy: -10.965
bonds (distance) P-C4' energy: -24.546
flat angles C4'-P-C4' energy: -28.973
flat angles P-C4'-P energy: -16.918
tors. eta vs tors. theta energy: -38.653
Dist. restrs. and SS energy: 3.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -573.925874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.925874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.025683 (E_RNA)
where:
Base-Base interactions energy: -413.861
where: short stacking energy: -167.225
Base-Backbone interact. energy: -0.008
local terms energy: -160.156472
where:
bonds (distance) C4'-P energy: -27.390
bonds (distance) P-C4' energy: -23.713
flat angles C4'-P-C4' energy: -32.087
flat angles P-C4'-P energy: -26.402
tors. eta vs tors. theta energy: -50.565
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -560.513328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.513328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.832334 (E_RNA)
where:
Base-Base interactions energy: -397.051
where: short stacking energy: -153.459
Base-Backbone interact. energy: -0.002
local terms energy: -163.779294
where:
bonds (distance) C4'-P energy: -28.209
bonds (distance) P-C4' energy: -33.198
flat angles C4'-P-C4' energy: -30.736
flat angles P-C4'-P energy: -24.047
tors. eta vs tors. theta energy: -47.589
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: 132
Temperature: 1.000000
Total energy: -561.103420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.103420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.572394 (E_RNA)
where:
Base-Base interactions energy: -400.622
where: short stacking energy: -158.094
Base-Backbone interact. energy: -0.474
local terms energy: -160.476219
where:
bonds (distance) C4'-P energy: -31.244
bonds (distance) P-C4' energy: -25.030
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -22.212
tors. eta vs tors. theta energy: -48.542
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -552.041776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.041776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.528361 (E_RNA)
where:
Base-Base interactions energy: -395.463
where: short stacking energy: -156.322
Base-Backbone interact. energy: -0.024
local terms energy: -157.041304
where:
bonds (distance) C4'-P energy: -26.761
bonds (distance) P-C4' energy: -26.903
flat angles C4'-P-C4' energy: -30.492
flat angles P-C4'-P energy: -22.776
tors. eta vs tors. theta energy: -50.109
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: 5, replica: 5
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -526.761949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.761949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.368401 (E_RNA)
where:
Base-Base interactions energy: -380.934
where: short stacking energy: -148.804
Base-Backbone interact. energy: -0.048
local terms energy: -146.386788
where:
bonds (distance) C4'-P energy: -25.761
bonds (distance) P-C4' energy: -25.596
flat angles C4'-P-C4' energy: -32.810
flat angles P-C4'-P energy: -15.308
tors. eta vs tors. theta energy: -46.912
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -527.885623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.885623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.068659 (E_RNA)
where:
Base-Base interactions energy: -381.545
where: short stacking energy: -144.694
Base-Backbone interact. energy: -0.002
local terms energy: -146.521252
where:
bonds (distance) C4'-P energy: -23.660
bonds (distance) P-C4' energy: -30.501
flat angles C4'-P-C4' energy: -28.918
flat angles P-C4'-P energy: -18.699
tors. eta vs tors. theta energy: -44.743
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: 7, replica: 2
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -527.686489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.686489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.816877 (E_RNA)
where:
Base-Base interactions energy: -368.914
where: short stacking energy: -142.774
Base-Backbone interact. energy: -0.006
local terms energy: -159.534607
where:
bonds (distance) C4'-P energy: -28.714
bonds (distance) P-C4' energy: -33.157
flat angles C4'-P-C4' energy: -29.496
flat angles P-C4'-P energy: -21.802
tors. eta vs tors. theta energy: -46.367
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -474.466467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.466467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.470731 (E_RNA)
where:
Base-Base interactions energy: -357.604
where: short stacking energy: -131.119
Base-Backbone interact. energy: 0.053
local terms energy: -118.919822
where:
bonds (distance) C4'-P energy: -18.200
bonds (distance) P-C4' energy: -24.319
flat angles C4'-P-C4' energy: -26.415
flat angles P-C4'-P energy: -17.150
tors. eta vs tors. theta energy: -32.836
Dist. restrs. and SS energy: 2.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -475.632335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.632335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.226934 (E_RNA)
where:
Base-Base interactions energy: -362.631
where: short stacking energy: -132.429
Base-Backbone interact. energy: 0.302
local terms energy: -117.898788
where:
bonds (distance) C4'-P energy: -22.285
bonds (distance) P-C4' energy: -8.852
flat angles C4'-P-C4' energy: -27.830
flat angles P-C4'-P energy: -16.093
tors. eta vs tors. theta energy: -42.838
Dist. restrs. and SS energy: 4.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -415.846106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.846106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.500883 (E_RNA)
where:
Base-Base interactions energy: -306.358
where: short stacking energy: -113.206
Base-Backbone interact. energy: -0.493
local terms energy: -111.649698
where:
bonds (distance) C4'-P energy: -14.945
bonds (distance) P-C4' energy: -27.348
flat angles C4'-P-C4' energy: -23.462
flat angles P-C4'-P energy: -14.709
tors. eta vs tors. theta energy: -31.187
Dist. restrs. and SS energy: 2.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -572.036254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.036254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.362908 (E_RNA)
where:
Base-Base interactions energy: -410.603
where: short stacking energy: -167.103
Base-Backbone interact. energy: -0.280
local terms energy: -161.479935
where:
bonds (distance) C4'-P energy: -26.401
bonds (distance) P-C4' energy: -27.404
flat angles C4'-P-C4' energy: -33.531
flat angles P-C4'-P energy: -22.748
tors. eta vs tors. theta energy: -51.396
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -562.702520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.702520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.111809 (E_RNA)
where:
Base-Base interactions energy: -401.961
where: short stacking energy: -160.702
Base-Backbone interact. energy: -0.143
local terms energy: -161.007300
where:
bonds (distance) C4'-P energy: -28.388
bonds (distance) P-C4' energy: -31.769
flat angles C4'-P-C4' energy: -33.315
flat angles P-C4'-P energy: -19.845
tors. eta vs tors. theta energy: -47.690
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: 7
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -556.039900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.039900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.357020 (E_RNA)
where:
Base-Base interactions energy: -394.959
where: short stacking energy: -157.571
Base-Backbone interact. energy: -0.158
local terms energy: -161.239915
where:
bonds (distance) C4'-P energy: -29.533
bonds (distance) P-C4' energy: -29.604
flat angles C4'-P-C4' energy: -28.958
flat angles P-C4'-P energy: -27.531
tors. eta vs tors. theta energy: -45.615
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: 9
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -555.566252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.566252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.126630 (E_RNA)
where:
Base-Base interactions energy: -397.505
where: short stacking energy: -159.493
Base-Backbone interact. energy: -0.173
local terms energy: -158.448541
where:
bonds (distance) C4'-P energy: -27.221
bonds (distance) P-C4' energy: -30.539
flat angles C4'-P-C4' energy: -29.293
flat angles P-C4'-P energy: -22.778
tors. eta vs tors. theta energy: -48.618
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -539.625702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.625702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.899708 (E_RNA)
where:
Base-Base interactions energy: -380.695
where: short stacking energy: -150.585
Base-Backbone interact. energy: -0.188
local terms energy: -159.016378
where:
bonds (distance) C4'-P energy: -27.491
bonds (distance) P-C4' energy: -32.221
flat angles C4'-P-C4' energy: -30.577
flat angles P-C4'-P energy: -22.056
tors. eta vs tors. theta energy: -46.671
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: 6, replica: 2
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -528.857701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.857701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.146806 (E_RNA)
where:
Base-Base interactions energy: -385.013
where: short stacking energy: -143.640
Base-Backbone interact. energy: 0.577
local terms energy: -144.710279
where:
bonds (distance) C4'-P energy: -25.540
bonds (distance) P-C4' energy: -27.075
flat angles C4'-P-C4' energy: -26.968
flat angles P-C4'-P energy: -19.048
tors. eta vs tors. theta energy: -46.080
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: 10
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -532.047861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.047861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.474006 (E_RNA)
where:
Base-Base interactions energy: -385.245
where: short stacking energy: -149.872
Base-Backbone interact. energy: -0.016
local terms energy: -147.283936
where:
bonds (distance) C4'-P energy: -23.457
bonds (distance) P-C4' energy: -31.562
flat angles C4'-P-C4' energy: -26.240
flat angles P-C4'-P energy: -18.390
tors. eta vs tors. theta energy: -47.635
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -515.955838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.955838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.956854 (E_RNA)
where:
Base-Base interactions energy: -377.054
where: short stacking energy: -145.368
Base-Backbone interact. energy: -0.198
local terms energy: -141.489036
where:
bonds (distance) C4'-P energy: -19.723
bonds (distance) P-C4' energy: -24.123
flat angles C4'-P-C4' energy: -28.400
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -46.055
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -461.232677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.232677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.291322 (E_RNA)
where:
Base-Base interactions energy: -316.723
where: short stacking energy: -115.931
Base-Backbone interact. energy: -0.413
local terms energy: -148.155406
where:
bonds (distance) C4'-P energy: -29.434
bonds (distance) P-C4' energy: -28.292
flat angles C4'-P-C4' energy: -30.557
flat angles P-C4'-P energy: -23.683
tors. eta vs tors. theta energy: -36.189
Dist. restrs. and SS energy: 4.059 (S_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: 133
Temperature: 1.350000
Total energy: -437.332935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.332935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.397960 (E_RNA)
where:
Base-Base interactions energy: -319.965
where: short stacking energy: -120.336
Base-Backbone interact. energy: 0.241
local terms energy: -122.673846
where:
bonds (distance) C4'-P energy: -15.935
bonds (distance) P-C4' energy: -27.296
flat angles C4'-P-C4' energy: -28.008
flat angles P-C4'-P energy: -16.251
tors. eta vs tors. theta energy: -35.183
Dist. restrs. and SS energy: 5.065 (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: 1
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -571.163794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.163794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.389929 (E_RNA)
where:
Base-Base interactions energy: -407.550
where: short stacking energy: -158.412
Base-Backbone interact. energy: -0.213
local terms energy: -163.626450
where:
bonds (distance) C4'-P energy: -25.784
bonds (distance) P-C4' energy: -30.800
flat angles C4'-P-C4' energy: -33.719
flat angles P-C4'-P energy: -23.909
tors. eta vs tors. theta energy: -49.415
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: 2, replica: 4
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -569.310412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.310412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.666338 (E_RNA)
where:
Base-Base interactions energy: -401.495
where: short stacking energy: -163.216
Base-Backbone interact. energy: -0.002
local terms energy: -168.169453
where:
bonds (distance) C4'-P energy: -29.120
bonds (distance) P-C4' energy: -29.136
flat angles C4'-P-C4' energy: -33.430
flat angles P-C4'-P energy: -25.780
tors. eta vs tors. theta energy: -50.703
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: 3, replica: 9
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -563.695535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.695535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.247282 (E_RNA)
where:
Base-Base interactions energy: -395.820
where: short stacking energy: -161.693
Base-Backbone interact. energy: -0.015
local terms energy: -168.412215
where:
bonds (distance) C4'-P energy: -27.693
bonds (distance) P-C4' energy: -25.717
flat angles C4'-P-C4' energy: -35.594
flat angles P-C4'-P energy: -27.947
tors. eta vs tors. theta energy: -51.460
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: 4, replica: 7
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -546.312824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.312824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.680914 (E_RNA)
where:
Base-Base interactions energy: -391.400
where: short stacking energy: -154.698
Base-Backbone interact. energy: -0.002
local terms energy: -155.278821
where:
bonds (distance) C4'-P energy: -23.015
bonds (distance) P-C4' energy: -30.776
flat angles C4'-P-C4' energy: -27.938
flat angles P-C4'-P energy: -25.213
tors. eta vs tors. theta energy: -48.339
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -539.043692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.043692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.380554 (E_RNA)
where:
Base-Base interactions energy: -393.108
where: short stacking energy: -148.227
Base-Backbone interact. energy: -0.005
local terms energy: -146.267322
where:
bonds (distance) C4'-P energy: -20.895
bonds (distance) P-C4' energy: -27.529
flat angles C4'-P-C4' energy: -30.818
flat angles P-C4'-P energy: -20.765
tors. eta vs tors. theta energy: -46.260
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: 5
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -532.147778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.147778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.759562 (E_RNA)
where:
Base-Base interactions energy: -387.499
where: short stacking energy: -151.475
Base-Backbone interact. energy: -0.719
local terms energy: -144.541890
where:
bonds (distance) C4'-P energy: -24.831
bonds (distance) P-C4' energy: -24.447
flat angles C4'-P-C4' energy: -25.216
flat angles P-C4'-P energy: -21.908
tors. eta vs tors. theta energy: -48.140
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: 3
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -515.024232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.024232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.317371 (E_RNA)
where:
Base-Base interactions energy: -388.084
where: short stacking energy: -149.549
Base-Backbone interact. energy: -0.007
local terms energy: -127.226778
where:
bonds (distance) C4'-P energy: -20.962
bonds (distance) P-C4' energy: -21.592
flat angles C4'-P-C4' energy: -24.536
flat angles P-C4'-P energy: -15.745
tors. eta vs tors. theta energy: -44.392
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: 10
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -523.611040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.611040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.615707 (E_RNA)
where:
Base-Base interactions energy: -382.862
where: short stacking energy: -145.201
Base-Backbone interact. energy: -0.003
local terms energy: -141.751385
where:
bonds (distance) C4'-P energy: -20.482
bonds (distance) P-C4' energy: -26.211
flat angles C4'-P-C4' energy: -29.481
flat angles P-C4'-P energy: -18.691
tors. eta vs tors. theta energy: -46.887
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -462.978515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.978515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.618409 (E_RNA)
where:
Base-Base interactions energy: -347.338
where: short stacking energy: -130.875
Base-Backbone interact. energy: -0.937
local terms energy: -119.343016
where:
bonds (distance) C4'-P energy: -23.507
bonds (distance) P-C4' energy: -16.740
flat angles C4'-P-C4' energy: -26.827
flat angles P-C4'-P energy: -21.664
tors. eta vs tors. theta energy: -30.605
Dist. restrs. and SS energy: 4.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -451.588739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.588739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.805388 (E_RNA)
where:
Base-Base interactions energy: -325.245
where: short stacking energy: -116.602
Base-Backbone interact. energy: -0.964
local terms energy: -126.595857
where:
bonds (distance) C4'-P energy: -20.712
bonds (distance) P-C4' energy: -23.346
flat angles C4'-P-C4' energy: -26.890
flat angles P-C4'-P energy: -22.040
tors. eta vs tors. theta energy: -33.607
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -582.671437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.671437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.958513 (E_RNA)
where:
Base-Base interactions energy: -414.454
where: short stacking energy: -164.891
Base-Backbone interact. energy: -0.002
local terms energy: -168.502569
where:
bonds (distance) C4'-P energy: -29.501
bonds (distance) P-C4' energy: -28.834
flat angles C4'-P-C4' energy: -34.303
flat angles P-C4'-P energy: -26.140
tors. eta vs tors. theta energy: -49.725
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -566.518456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.518456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.662577 (E_RNA)
where:
Base-Base interactions energy: -404.190
where: short stacking energy: -161.715
Base-Backbone interact. energy: -0.001
local terms energy: -162.470630
where:
bonds (distance) C4'-P energy: -25.471
bonds (distance) P-C4' energy: -28.578
flat angles C4'-P-C4' energy: -31.342
flat angles P-C4'-P energy: -26.132
tors. eta vs tors. theta energy: -50.948
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: 9
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -558.843788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.843788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.227051 (E_RNA)
where:
Base-Base interactions energy: -413.973
where: short stacking energy: -165.615
Base-Backbone interact. energy: -0.224
local terms energy: -146.765682
where:
bonds (distance) C4'-P energy: -26.803
bonds (distance) P-C4' energy: -23.082
flat angles C4'-P-C4' energy: -30.340
flat angles P-C4'-P energy: -17.527
tors. eta vs tors. theta energy: -49.014
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -545.436730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.436730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.663564 (E_RNA)
where:
Base-Base interactions energy: -398.713
where: short stacking energy: -163.166
Base-Backbone interact. energy: -0.002
local terms energy: -146.948124
where:
bonds (distance) C4'-P energy: -20.923
bonds (distance) P-C4' energy: -27.369
flat angles C4'-P-C4' energy: -28.100
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -49.309
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: 5, replica: 7
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -547.522948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.522948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.842613 (E_RNA)
where:
Base-Base interactions energy: -401.138
where: short stacking energy: -161.218
Base-Backbone interact. energy: -0.168
local terms energy: -146.536534
where:
bonds (distance) C4'-P energy: -21.832
bonds (distance) P-C4' energy: -21.704
flat angles C4'-P-C4' energy: -32.058
flat angles P-C4'-P energy: -20.144
tors. eta vs tors. theta energy: -50.798
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -530.849511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.849511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.943076 (E_RNA)
where:
Base-Base interactions energy: -385.129
where: short stacking energy: -152.187
Base-Backbone interact. energy: -0.004
local terms energy: -145.810303
where:
bonds (distance) C4'-P energy: -23.795
bonds (distance) P-C4' energy: -23.503
flat angles C4'-P-C4' energy: -30.375
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -46.227
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: 7, replica: 5
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -523.620546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.620546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.772896 (E_RNA)
where:
Base-Base interactions energy: -388.760
where: short stacking energy: -156.470
Base-Backbone interact. energy: -0.272
local terms energy: -134.740634
where:
bonds (distance) C4'-P energy: -23.775
bonds (distance) P-C4' energy: -19.778
flat angles C4'-P-C4' energy: -28.836
flat angles P-C4'-P energy: -15.421
tors. eta vs tors. theta energy: -46.930
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: 8, replica: 10
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -528.607766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.607766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.416491 (E_RNA)
where:
Base-Base interactions energy: -387.041
where: short stacking energy: -156.166
Base-Backbone interact. energy: 0.682
local terms energy: -143.057763
where:
bonds (distance) C4'-P energy: -24.612
bonds (distance) P-C4' energy: -23.528
flat angles C4'-P-C4' energy: -33.032
flat angles P-C4'-P energy: -15.413
tors. eta vs tors. theta energy: -46.474
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -445.740434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.740434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.878810 (E_RNA)
where:
Base-Base interactions energy: -327.915
where: short stacking energy: -123.235
Base-Backbone interact. energy: 1.188
local terms energy: -124.151467
where:
bonds (distance) C4'-P energy: -18.664
bonds (distance) P-C4' energy: -30.456
flat angles C4'-P-C4' energy: -21.145
flat angles P-C4'-P energy: -21.119
tors. eta vs tors. theta energy: -32.767
Dist. restrs. and SS energy: 5.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -457.812844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.812844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.030563 (E_RNA)
where:
Base-Base interactions energy: -327.991
where: short stacking energy: -124.792
Base-Backbone interact. energy: -1.004
local terms energy: -131.035254
where:
bonds (distance) C4'-P energy: -20.625
bonds (distance) P-C4' energy: -26.504
flat angles C4'-P-C4' energy: -31.561
flat angles P-C4'-P energy: -21.271
tors. eta vs tors. theta energy: -31.075
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -574.697099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.697099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.152860 (E_RNA)
where:
Base-Base interactions energy: -409.234
where: short stacking energy: -163.334
Base-Backbone interact. energy: -0.001
local terms energy: -165.917763
where:
bonds (distance) C4'-P energy: -30.242
bonds (distance) P-C4' energy: -26.051
flat angles C4'-P-C4' energy: -34.181
flat angles P-C4'-P energy: -27.842
tors. eta vs tors. theta energy: -47.602
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: 4
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -566.357641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.357641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.782799 (E_RNA)
where:
Base-Base interactions energy: -411.284
where: short stacking energy: -164.137
Base-Backbone interact. energy: -0.001
local terms energy: -155.497322
where:
bonds (distance) C4'-P energy: -28.359
bonds (distance) P-C4' energy: -23.195
flat angles C4'-P-C4' energy: -28.642
flat angles P-C4'-P energy: -26.570
tors. eta vs tors. theta energy: -48.732
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -554.201608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.201608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.393983 (E_RNA)
where:
Base-Base interactions energy: -399.044
where: short stacking energy: -161.329
Base-Backbone interact. energy: -0.003
local terms energy: -155.711453
where:
bonds (distance) C4'-P energy: -23.900
bonds (distance) P-C4' energy: -26.484
flat angles C4'-P-C4' energy: -31.513
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -51.574
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -555.296850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.296850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.635364 (E_RNA)
where:
Base-Base interactions energy: -394.440
where: short stacking energy: -155.598
Base-Backbone interact. energy: -0.013
local terms energy: -161.182194
where:
bonds (distance) C4'-P energy: -28.434
bonds (distance) P-C4' energy: -32.407
flat angles C4'-P-C4' energy: -29.806
flat angles P-C4'-P energy: -23.081
tors. eta vs tors. theta energy: -47.455
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: 3
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -528.327864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.327864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.549448 (E_RNA)
where:
Base-Base interactions energy: -390.807
where: short stacking energy: -152.277
Base-Backbone interact. energy: -0.341
local terms energy: -137.400955
where:
bonds (distance) C4'-P energy: -13.351
bonds (distance) P-C4' energy: -28.370
flat angles C4'-P-C4' energy: -30.749
flat angles P-C4'-P energy: -22.640
tors. eta vs tors. theta energy: -42.291
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: 7
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -541.819218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.819218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.248379 (E_RNA)
where:
Base-Base interactions energy: -393.532
where: short stacking energy: -155.957
Base-Backbone interact. energy: -0.001
local terms energy: -148.715515
where:
bonds (distance) C4'-P energy: -22.160
bonds (distance) P-C4' energy: -26.516
flat angles C4'-P-C4' energy: -30.381
flat angles P-C4'-P energy: -21.386
tors. eta vs tors. theta energy: -48.272
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: 7, replica: 5
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -523.092934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.092934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.597143 (E_RNA)
where:
Base-Base interactions energy: -391.505
where: short stacking energy: -157.022
Base-Backbone interact. energy: -0.086
local terms energy: -132.005650
where:
bonds (distance) C4'-P energy: -21.154
bonds (distance) P-C4' energy: -21.861
flat angles C4'-P-C4' energy: -28.789
flat angles P-C4'-P energy: -16.412
tors. eta vs tors. theta energy: -43.790
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -512.086286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.086286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.598126 (E_RNA)
where:
Base-Base interactions energy: -368.870
where: short stacking energy: -142.711
Base-Backbone interact. energy: -0.044
local terms energy: -144.630607
where:
bonds (distance) C4'-P energy: -28.996
bonds (distance) P-C4' energy: -22.467
flat angles C4'-P-C4' energy: -26.710
flat angles P-C4'-P energy: -20.621
tors. eta vs tors. theta energy: -45.837
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -459.775092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.775092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.795803 (E_RNA)
where:
Base-Base interactions energy: -337.612
where: short stacking energy: -123.688
Base-Backbone interact. energy: -0.906
local terms energy: -123.278118
where:
bonds (distance) C4'-P energy: -20.564
bonds (distance) P-C4' energy: -30.627
flat angles C4'-P-C4' energy: -23.485
flat angles P-C4'-P energy: -15.540
tors. eta vs tors. theta energy: -33.062
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -443.367064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.367064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.785933 (E_RNA)
where:
Base-Base interactions energy: -322.111
where: short stacking energy: -117.338
Base-Backbone interact. energy: -0.732
local terms energy: -122.942487
where:
bonds (distance) C4'-P energy: -26.539
bonds (distance) P-C4' energy: -24.356
flat angles C4'-P-C4' energy: -23.565
flat angles P-C4'-P energy: -11.584
tors. eta vs tors. theta energy: -36.898
Dist. restrs. and SS energy: 2.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -574.259449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.259449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.526323 (E_RNA)
where:
Base-Base interactions energy: -411.493
where: short stacking energy: -164.036
Base-Backbone interact. energy: -0.001
local terms energy: -163.032571
where:
bonds (distance) C4'-P energy: -29.320
bonds (distance) P-C4' energy: -29.532
flat angles C4'-P-C4' energy: -30.956
flat angles P-C4'-P energy: -25.018
tors. eta vs tors. theta energy: -48.207
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -565.149697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.149697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.215140 (E_RNA)
where:
Base-Base interactions energy: -408.813
where: short stacking energy: -162.197
Base-Backbone interact. energy: -0.002
local terms energy: -156.400451
where:
bonds (distance) C4'-P energy: -31.765
bonds (distance) P-C4' energy: -17.578
flat angles C4'-P-C4' energy: -29.060
flat angles P-C4'-P energy: -27.755
tors. eta vs tors. theta energy: -50.242
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: 137
Temperature: 1.000000
Total energy: -555.199678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.199678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.491856 (E_RNA)
where:
Base-Base interactions energy: -397.697
where: short stacking energy: -155.174
Base-Backbone interact. energy: -0.001
local terms energy: -158.589334
where:
bonds (distance) C4'-P energy: -28.102
bonds (distance) P-C4' energy: -28.608
flat angles C4'-P-C4' energy: -29.138
flat angles P-C4'-P energy: -25.888
tors. eta vs tors. theta energy: -46.853
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -551.697748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.697748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.318561 (E_RNA)
where:
Base-Base interactions energy: -392.936
where: short stacking energy: -159.997
Base-Backbone interact. energy: -0.001
local terms energy: -159.381125
where:
bonds (distance) C4'-P energy: -30.648
bonds (distance) P-C4' energy: -28.212
flat angles C4'-P-C4' energy: -35.771
flat angles P-C4'-P energy: -17.103
tors. eta vs tors. theta energy: -47.647
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: 3
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -536.143937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.143937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.382206 (E_RNA)
where:
Base-Base interactions energy: -386.770
where: short stacking energy: -148.802
Base-Backbone interact. energy: -0.211
local terms energy: -150.273812
where:
bonds (distance) C4'-P energy: -22.227
bonds (distance) P-C4' energy: -28.964
flat angles C4'-P-C4' energy: -33.671
flat angles P-C4'-P energy: -23.208
tors. eta vs tors. theta energy: -42.203
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -543.936419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.936419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.145519 (E_RNA)
where:
Base-Base interactions energy: -397.764
where: short stacking energy: -153.407
Base-Backbone interact. energy: -0.015
local terms energy: -146.366370
where:
bonds (distance) C4'-P energy: -25.016
bonds (distance) P-C4' energy: -27.764
flat angles C4'-P-C4' energy: -25.720
flat angles P-C4'-P energy: -22.010
tors. eta vs tors. theta energy: -45.857
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: 7, replica: 5
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -543.088962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.088962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.539036 (E_RNA)
where:
Base-Base interactions energy: -384.795
where: short stacking energy: -151.894
Base-Backbone interact. energy: -0.002
local terms energy: -158.741820
where:
bonds (distance) C4'-P energy: -27.365
bonds (distance) P-C4' energy: -28.352
flat angles C4'-P-C4' energy: -31.157
flat angles P-C4'-P energy: -24.553
tors. eta vs tors. theta energy: -47.315
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: 10
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -513.612224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.612224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.091101 (E_RNA)
where:
Base-Base interactions energy: -378.007
where: short stacking energy: -144.251
Base-Backbone interact. energy: -0.051
local terms energy: -136.102946
where:
bonds (distance) C4'-P energy: -21.014
bonds (distance) P-C4' energy: -25.450
flat angles C4'-P-C4' energy: -27.829
flat angles P-C4'-P energy: -20.012
tors. eta vs tors. theta energy: -41.799
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -454.274171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.274171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.898668 (E_RNA)
where:
Base-Base interactions energy: -335.510
where: short stacking energy: -120.568
Base-Backbone interact. energy: -0.160
local terms energy: -123.587107
where:
bonds (distance) C4'-P energy: -23.122
bonds (distance) P-C4' energy: -20.246
flat angles C4'-P-C4' energy: -25.347
flat angles P-C4'-P energy: -20.173
tors. eta vs tors. theta energy: -34.700
Dist. restrs. and SS energy: 4.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -447.959754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.959754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.439949 (E_RNA)
where:
Base-Base interactions energy: -328.942
where: short stacking energy: -124.262
Base-Backbone interact. energy: -0.504
local terms energy: -123.994347
where:
bonds (distance) C4'-P energy: -23.060
bonds (distance) P-C4' energy: -22.439
flat angles C4'-P-C4' energy: -25.454
flat angles P-C4'-P energy: -20.536
tors. eta vs tors. theta energy: -32.507
Dist. restrs. and SS energy: 5.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -575.828081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.828081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.166058 (E_RNA)
where:
Base-Base interactions energy: -413.383
where: short stacking energy: -165.316
Base-Backbone interact. energy: -0.001
local terms energy: -162.781282
where:
bonds (distance) C4'-P energy: -25.956
bonds (distance) P-C4' energy: -26.641
flat angles C4'-P-C4' energy: -34.952
flat angles P-C4'-P energy: -27.225
tors. eta vs tors. theta energy: -48.007
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -578.547980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.547980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.906152 (E_RNA)
where:
Base-Base interactions energy: -403.155
where: short stacking energy: -160.420
Base-Backbone interact. energy: -0.213
local terms energy: -175.537831
where:
bonds (distance) C4'-P energy: -31.516
bonds (distance) P-C4' energy: -30.929
flat angles C4'-P-C4' energy: -34.203
flat angles P-C4'-P energy: -27.951
tors. eta vs tors. theta energy: -50.938
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -569.060375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.060375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.163656 (E_RNA)
where:
Base-Base interactions energy: -406.940
where: short stacking energy: -164.999
Base-Backbone interact. energy: -0.012
local terms energy: -162.211930
where:
bonds (distance) C4'-P energy: -28.992
bonds (distance) P-C4' energy: -28.428
flat angles C4'-P-C4' energy: -31.638
flat angles P-C4'-P energy: -24.620
tors. eta vs tors. theta energy: -48.534
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: 9
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -555.060397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.060397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.643543 (E_RNA)
where:
Base-Base interactions energy: -396.923
where: short stacking energy: -159.999
Base-Backbone interact. energy: -0.437
local terms energy: -158.283984
where:
bonds (distance) C4'-P energy: -29.270
bonds (distance) P-C4' energy: -30.394
flat angles C4'-P-C4' energy: -28.944
flat angles P-C4'-P energy: -21.698
tors. eta vs tors. theta energy: -47.979
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: 5, replica: 3
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -546.827315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.827315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.341706 (E_RNA)
where:
Base-Base interactions energy: -393.397
where: short stacking energy: -153.897
Base-Backbone interact. energy: -0.221
local terms energy: -155.066034
where:
bonds (distance) C4'-P energy: -28.490
bonds (distance) P-C4' energy: -27.046
flat angles C4'-P-C4' energy: -31.927
flat angles P-C4'-P energy: -19.496
tors. eta vs tors. theta energy: -48.107
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -524.511425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.511425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.838643 (E_RNA)
where:
Base-Base interactions energy: -385.666
where: short stacking energy: -145.197
Base-Backbone interact. energy: -0.104
local terms energy: -139.068365
where:
bonds (distance) C4'-P energy: -17.015
bonds (distance) P-C4' energy: -28.566
flat angles C4'-P-C4' energy: -26.432
flat angles P-C4'-P energy: -24.370
tors. eta vs tors. theta energy: -42.684
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -521.926269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.926269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.368006 (E_RNA)
where:
Base-Base interactions energy: -380.952
where: short stacking energy: -147.230
Base-Backbone interact. energy: -0.021
local terms energy: -141.394270
where:
bonds (distance) C4'-P energy: -20.646
bonds (distance) P-C4' energy: -23.649
flat angles C4'-P-C4' energy: -27.059
flat angles P-C4'-P energy: -22.068
tors. eta vs tors. theta energy: -47.972
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: 138
Temperature: 1.250000
Total energy: -518.306884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.306884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.554219 (E_RNA)
where:
Base-Base interactions energy: -375.895
where: short stacking energy: -147.724
Base-Backbone interact. energy: 0.564
local terms energy: -143.223026
where:
bonds (distance) C4'-P energy: -25.581
bonds (distance) P-C4' energy: -27.516
flat angles C4'-P-C4' energy: -30.145
flat angles P-C4'-P energy: -15.399
tors. eta vs tors. theta energy: -44.581
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -452.892737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.892737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.767413 (E_RNA)
where:
Base-Base interactions energy: -336.354
where: short stacking energy: -129.464
Base-Backbone interact. energy: -0.243
local terms energy: -118.170224
where:
bonds (distance) C4'-P energy: -18.560
bonds (distance) P-C4' energy: -17.940
flat angles C4'-P-C4' energy: -27.831
flat angles P-C4'-P energy: -19.346
tors. eta vs tors. theta energy: -34.494
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -452.452966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.452966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.362836 (E_RNA)
where:
Base-Base interactions energy: -323.833
where: short stacking energy: -125.248
Base-Backbone interact. energy: -0.276
local terms energy: -131.253474
where:
bonds (distance) C4'-P energy: -21.565
bonds (distance) P-C4' energy: -24.669
flat angles C4'-P-C4' energy: -28.130
flat angles P-C4'-P energy: -20.982
tors. eta vs tors. theta energy: -35.907
Dist. restrs. and SS energy: 2.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -573.474131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.474131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.598168 (E_RNA)
where:
Base-Base interactions energy: -407.547
where: short stacking energy: -166.054
Base-Backbone interact. energy: -0.290
local terms energy: -165.761171
where:
bonds (distance) C4'-P energy: -26.450
bonds (distance) P-C4' energy: -34.663
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -25.562
tors. eta vs tors. theta energy: -49.686
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: 1
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -570.577477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.577477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.779369 (E_RNA)
where:
Base-Base interactions energy: -408.282
where: short stacking energy: -160.553
Base-Backbone interact. energy: -0.001
local terms energy: -162.496058
where:
bonds (distance) C4'-P energy: -23.424
bonds (distance) P-C4' energy: -33.479
flat angles C4'-P-C4' energy: -33.929
flat angles P-C4'-P energy: -23.393
tors. eta vs tors. theta energy: -48.271
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: 2
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -568.012745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.012745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.466770 (E_RNA)
where:
Base-Base interactions energy: -406.118
where: short stacking energy: -169.764
Base-Backbone interact. energy: -0.001
local terms energy: -162.347934
where:
bonds (distance) C4'-P energy: -24.871
bonds (distance) P-C4' energy: -23.683
flat angles C4'-P-C4' energy: -34.104
flat angles P-C4'-P energy: -27.499
tors. eta vs tors. theta energy: -52.191
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: 3
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -532.553441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.553441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.956290 (E_RNA)
where:
Base-Base interactions energy: -382.346
where: short stacking energy: -149.988
Base-Backbone interact. energy: -0.377
local terms energy: -150.233759
where:
bonds (distance) C4'-P energy: -30.483
bonds (distance) P-C4' energy: -28.988
flat angles C4'-P-C4' energy: -25.842
flat angles P-C4'-P energy: -24.363
tors. eta vs tors. theta energy: -40.558
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -535.927188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.927188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.365610 (E_RNA)
where:
Base-Base interactions energy: -385.257
where: short stacking energy: -147.058
Base-Backbone interact. energy: -0.109
local terms energy: -151.000177
where:
bonds (distance) C4'-P energy: -29.055
bonds (distance) P-C4' energy: -27.378
flat angles C4'-P-C4' energy: -30.312
flat angles P-C4'-P energy: -19.214
tors. eta vs tors. theta energy: -45.041
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: 10
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -534.407059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.407059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.958466 (E_RNA)
where:
Base-Base interactions energy: -392.709
where: short stacking energy: -155.646
Base-Backbone interact. energy: -0.156
local terms energy: -142.408254
where:
bonds (distance) C4'-P energy: -21.426
bonds (distance) P-C4' energy: -20.667
flat angles C4'-P-C4' energy: -28.934
flat angles P-C4'-P energy: -24.839
tors. eta vs tors. theta energy: -46.543
Dist. restrs. and SS energy: 0.551 (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: 7
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -523.222048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.222048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.430632 (E_RNA)
where:
Base-Base interactions energy: -378.071
where: short stacking energy: -151.244
Base-Backbone interact. energy: -0.296
local terms energy: -145.063426
where:
bonds (distance) C4'-P energy: -18.111
bonds (distance) P-C4' energy: -28.744
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -22.605
tors. eta vs tors. theta energy: -45.478
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -521.533777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.533777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.611374 (E_RNA)
where:
Base-Base interactions energy: -377.011
where: short stacking energy: -142.337
Base-Backbone interact. energy: -0.002
local terms energy: -144.598448
where:
bonds (distance) C4'-P energy: -22.773
bonds (distance) P-C4' energy: -26.636
flat angles C4'-P-C4' energy: -30.990
flat angles P-C4'-P energy: -18.865
tors. eta vs tors. theta energy: -45.335
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: 9, replica: 8
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -448.312423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.312423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.070367 (E_RNA)
where:
Base-Base interactions energy: -329.459
where: short stacking energy: -120.087
Base-Backbone interact. energy: 4.175
local terms energy: -123.786566
where:
bonds (distance) C4'-P energy: -23.389
bonds (distance) P-C4' energy: -31.335
flat angles C4'-P-C4' energy: -23.868
flat angles P-C4'-P energy: -13.446
tors. eta vs tors. theta energy: -31.749
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -440.383284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.383284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.687770 (E_RNA)
where:
Base-Base interactions energy: -313.683
where: short stacking energy: -108.362
Base-Backbone interact. energy: -0.471
local terms energy: -127.533766
where:
bonds (distance) C4'-P energy: -23.260
bonds (distance) P-C4' energy: -25.107
flat angles C4'-P-C4' energy: -29.792
flat angles P-C4'-P energy: -17.557
tors. eta vs tors. theta energy: -31.817
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -570.421870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.421870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.680650 (E_RNA)
where:
Base-Base interactions energy: -413.906
where: short stacking energy: -159.853
Base-Backbone interact. energy: -0.008
local terms energy: -156.766061
where:
bonds (distance) C4'-P energy: -29.646
bonds (distance) P-C4' energy: -29.456
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -21.994
tors. eta vs tors. theta energy: -48.977
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: 1
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -572.789203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.789203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.853089 (E_RNA)
where:
Base-Base interactions energy: -416.356
where: short stacking energy: -169.445
Base-Backbone interact. energy: -0.005
local terms energy: -156.492778
where:
bonds (distance) C4'-P energy: -25.238
bonds (distance) P-C4' energy: -24.806
flat angles C4'-P-C4' energy: -34.770
flat angles P-C4'-P energy: -21.909
tors. eta vs tors. theta energy: -49.769
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: 3, replica: 2
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -555.247905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.247905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.458789 (E_RNA)
where:
Base-Base interactions energy: -406.142
where: short stacking energy: -163.522
Base-Backbone interact. energy: -0.816
local terms energy: -148.501291
where:
bonds (distance) C4'-P energy: -28.240
bonds (distance) P-C4' energy: -19.140
flat angles C4'-P-C4' energy: -31.501
flat angles P-C4'-P energy: -19.954
tors. eta vs tors. theta energy: -49.667
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -544.078480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.078480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.611972 (E_RNA)
where:
Base-Base interactions energy: -388.335
where: short stacking energy: -153.633
Base-Backbone interact. energy: -0.010
local terms energy: -156.267067
where:
bonds (distance) C4'-P energy: -28.313
bonds (distance) P-C4' energy: -29.071
flat angles C4'-P-C4' energy: -27.070
flat angles P-C4'-P energy: -25.002
tors. eta vs tors. theta energy: -46.812
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: 5, replica: 10
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -555.266757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.266757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.507900 (E_RNA)
where:
Base-Base interactions energy: -398.183
where: short stacking energy: -157.159
Base-Backbone interact. energy: -0.046
local terms energy: -157.278214
where:
bonds (distance) C4'-P energy: -24.877
bonds (distance) P-C4' energy: -30.352
flat angles C4'-P-C4' energy: -29.054
flat angles P-C4'-P energy: -22.427
tors. eta vs tors. theta energy: -50.569
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -538.002413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.002413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.445707 (E_RNA)
where:
Base-Base interactions energy: -391.012
where: short stacking energy: -158.006
Base-Backbone interact. energy: -0.407
local terms energy: -147.027029
where:
bonds (distance) C4'-P energy: -24.361
bonds (distance) P-C4' energy: -24.212
flat angles C4'-P-C4' energy: -26.296
flat angles P-C4'-P energy: -27.261
tors. eta vs tors. theta energy: -44.895
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: 140
Temperature: 1.200000
Total energy: -541.324289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.324289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.800700 (E_RNA)
where:
Base-Base interactions energy: -396.848
where: short stacking energy: -156.093
Base-Backbone interact. energy: -0.012
local terms energy: -144.941516
where:
bonds (distance) C4'-P energy: -22.787
bonds (distance) P-C4' energy: -24.791
flat angles C4'-P-C4' energy: -28.707
flat angles P-C4'-P energy: -20.765
tors. eta vs tors. theta energy: -47.891
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: 7
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -531.740794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.740794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.272462 (E_RNA)
where:
Base-Base interactions energy: -391.544
where: short stacking energy: -151.230
Base-Backbone interact. energy: -0.008
local terms energy: -142.700851
where:
bonds (distance) C4'-P energy: -24.176
bonds (distance) P-C4' energy: -26.746
flat angles C4'-P-C4' energy: -30.607
flat angles P-C4'-P energy: -14.691
tors. eta vs tors. theta energy: -46.481
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -430.027128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.027128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.288621 (E_RNA)
where:
Base-Base interactions energy: -317.911
where: short stacking energy: -114.891
Base-Backbone interact. energy: 0.224
local terms energy: -114.601551
where:
bonds (distance) C4'-P energy: -21.106
bonds (distance) P-C4' energy: -20.166
flat angles C4'-P-C4' energy: -22.089
flat angles P-C4'-P energy: -19.036
tors. eta vs tors. theta energy: -32.204
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: 10, replica: 6
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -416.686156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.686156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.633436 (E_RNA)
where:
Base-Base interactions energy: -300.543
where: short stacking energy: -116.452
Base-Backbone interact. energy: -0.068
local terms energy: -120.041869
where:
bonds (distance) C4'-P energy: -21.044
bonds (distance) P-C4' energy: -29.360
flat angles C4'-P-C4' energy: -24.450
flat angles P-C4'-P energy: -13.713
tors. eta vs tors. theta energy: -31.475
Dist. restrs. and SS energy: 3.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -567.613449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.613449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.202091 (E_RNA)
where:
Base-Base interactions energy: -404.909
where: short stacking energy: -166.672
Base-Backbone interact. energy: -0.008
local terms energy: -163.285383
where:
bonds (distance) C4'-P energy: -29.180
bonds (distance) P-C4' energy: -30.298
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -22.143
tors. eta vs tors. theta energy: -50.702
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: 1
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -568.408089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.408089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.720975 (E_RNA)
where:
Base-Base interactions energy: -401.018
where: short stacking energy: -161.694
Base-Backbone interact. energy: -0.173
local terms energy: -167.530355
where:
bonds (distance) C4'-P energy: -29.431
bonds (distance) P-C4' energy: -31.383
flat angles C4'-P-C4' energy: -33.509
flat angles P-C4'-P energy: -25.351
tors. eta vs tors. theta energy: -47.857
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -556.342030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.342030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.630357 (E_RNA)
where:
Base-Base interactions energy: -403.071
where: short stacking energy: -157.153
Base-Backbone interact. energy: -0.058
local terms energy: -153.501485
where:
bonds (distance) C4'-P energy: -27.688
bonds (distance) P-C4' energy: -27.596
flat angles C4'-P-C4' energy: -29.677
flat angles P-C4'-P energy: -22.686
tors. eta vs tors. theta energy: -45.856
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: 10
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -555.595505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.595505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.019022 (E_RNA)
where:
Base-Base interactions energy: -395.353
where: short stacking energy: -157.474
Base-Backbone interact. energy: -0.045
local terms energy: -160.621344
where:
bonds (distance) C4'-P energy: -30.482
bonds (distance) P-C4' energy: -26.311
flat angles C4'-P-C4' energy: -32.775
flat angles P-C4'-P energy: -21.017
tors. eta vs tors. theta energy: -50.037
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -538.277793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.277793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.658482 (E_RNA)
where:
Base-Base interactions energy: -392.878
where: short stacking energy: -160.233
Base-Backbone interact. energy: -0.612
local terms energy: -145.168705
where:
bonds (distance) C4'-P energy: -23.967
bonds (distance) P-C4' energy: -27.962
flat angles C4'-P-C4' energy: -27.522
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -44.331
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: 5
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -542.869029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.869029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.037462 (E_RNA)
where:
Base-Base interactions energy: -393.492
where: short stacking energy: -153.083
Base-Backbone interact. energy: 0.402
local terms energy: -149.946793
where:
bonds (distance) C4'-P energy: -24.537
bonds (distance) P-C4' energy: -25.878
flat angles C4'-P-C4' energy: -33.233
flat angles P-C4'-P energy: -18.576
tors. eta vs tors. theta energy: -47.722
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: 7, replica: 9
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -523.583443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.583443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.004615 (E_RNA)
where:
Base-Base interactions energy: -385.803
where: short stacking energy: -151.510
Base-Backbone interact. energy: -0.007
local terms energy: -138.195113
where:
bonds (distance) C4'-P energy: -26.740
bonds (distance) P-C4' energy: -20.712
flat angles C4'-P-C4' energy: -26.201
flat angles P-C4'-P energy: -19.217
tors. eta vs tors. theta energy: -45.325
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: 7
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -526.370536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.370536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.976039 (E_RNA)
where:
Base-Base interactions energy: -385.597
where: short stacking energy: -149.444
Base-Backbone interact. energy: -0.022
local terms energy: -142.446672
where:
bonds (distance) C4'-P energy: -20.625
bonds (distance) P-C4' energy: -21.204
flat angles C4'-P-C4' energy: -31.330
flat angles P-C4'-P energy: -23.753
tors. eta vs tors. theta energy: -45.535
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -448.816944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.816944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.703997 (E_RNA)
where:
Base-Base interactions energy: -322.897
where: short stacking energy: -125.104
Base-Backbone interact. energy: -0.219
local terms energy: -127.587625
where:
bonds (distance) C4'-P energy: -27.280
bonds (distance) P-C4' energy: -20.091
flat angles C4'-P-C4' energy: -28.433
flat angles P-C4'-P energy: -18.386
tors. eta vs tors. theta energy: -33.398
Dist. restrs. and SS energy: 1.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -445.800491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.800491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.114622 (E_RNA)
where:
Base-Base interactions energy: -327.740
where: short stacking energy: -114.144
Base-Backbone interact. energy: -0.183
local terms energy: -119.192322
where:
bonds (distance) C4'-P energy: -17.255
bonds (distance) P-C4' energy: -18.825
flat angles C4'-P-C4' energy: -26.607
flat angles P-C4'-P energy: -23.196
tors. eta vs tors. theta energy: -33.310
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -571.069938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.069938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.406685 (E_RNA)
where:
Base-Base interactions energy: -415.042
where: short stacking energy: -164.487
Base-Backbone interact. energy: -0.562
local terms energy: -155.802404
where:
bonds (distance) C4'-P energy: -22.741
bonds (distance) P-C4' energy: -27.266
flat angles C4'-P-C4' energy: -34.854
flat angles P-C4'-P energy: -21.803
tors. eta vs tors. theta energy: -49.139
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: 4
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -567.228044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.228044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.493549 (E_RNA)
where:
Base-Base interactions energy: -412.841
where: short stacking energy: -162.902
Base-Backbone interact. energy: -0.001
local terms energy: -154.651886
where:
bonds (distance) C4'-P energy: -24.526
bonds (distance) P-C4' energy: -25.991
flat angles C4'-P-C4' energy: -32.858
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -49.328
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -552.977361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.977361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.077345 (E_RNA)
where:
Base-Base interactions energy: -396.630
where: short stacking energy: -159.176
Base-Backbone interact. energy: -0.002
local terms energy: -156.444853
where:
bonds (distance) C4'-P energy: -29.203
bonds (distance) P-C4' energy: -30.194
flat angles C4'-P-C4' energy: -32.089
flat angles P-C4'-P energy: -20.479
tors. eta vs tors. theta energy: -44.480
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: 10
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -557.487255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.487255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.590431 (E_RNA)
where:
Base-Base interactions energy: -403.050
where: short stacking energy: -156.034
Base-Backbone interact. energy: -0.001
local terms energy: -155.027496
where:
bonds (distance) C4'-P energy: -20.512
bonds (distance) P-C4' energy: -27.643
flat angles C4'-P-C4' energy: -33.276
flat angles P-C4'-P energy: -24.649
tors. eta vs tors. theta energy: -48.947
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -550.244448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.244448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.595748 (E_RNA)
where:
Base-Base interactions energy: -391.541
where: short stacking energy: -156.465
Base-Backbone interact. energy: -0.013
local terms energy: -159.041819
where:
bonds (distance) C4'-P energy: -19.722
bonds (distance) P-C4' energy: -32.599
flat angles C4'-P-C4' energy: -33.660
flat angles P-C4'-P energy: -27.294
tors. eta vs tors. theta energy: -45.767
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: 3
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -542.895173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.895173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.384504 (E_RNA)
where:
Base-Base interactions energy: -383.821
where: short stacking energy: -144.430
Base-Backbone interact. energy: -0.250
local terms energy: -159.313109
where:
bonds (distance) C4'-P energy: -28.387
bonds (distance) P-C4' energy: -29.392
flat angles C4'-P-C4' energy: -34.142
flat angles P-C4'-P energy: -19.937
tors. eta vs tors. theta energy: -47.455
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: 7, replica: 7
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -544.900992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.900992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.580634 (E_RNA)
where:
Base-Base interactions energy: -393.900
where: short stacking energy: -152.301
Base-Backbone interact. energy: -0.164
local terms energy: -151.516757
where:
bonds (distance) C4'-P energy: -25.306
bonds (distance) P-C4' energy: -23.308
flat angles C4'-P-C4' energy: -33.915
flat angles P-C4'-P energy: -22.132
tors. eta vs tors. theta energy: -46.856
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: 8, replica: 9
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -515.533440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.533440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.379714 (E_RNA)
where:
Base-Base interactions energy: -375.058
where: short stacking energy: -149.348
Base-Backbone interact. energy: -0.002
local terms energy: -142.836214
where:
bonds (distance) C4'-P energy: -22.256
bonds (distance) P-C4' energy: -22.658
flat angles C4'-P-C4' energy: -27.473
flat angles P-C4'-P energy: -23.875
tors. eta vs tors. theta energy: -46.574
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -436.238289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.238289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.241671 (E_RNA)
where:
Base-Base interactions energy: -312.083
where: short stacking energy: -108.001
Base-Backbone interact. energy: -0.416
local terms energy: -125.764602
where:
bonds (distance) C4'-P energy: -19.744
bonds (distance) P-C4' energy: -27.181
flat angles C4'-P-C4' energy: -26.058
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -29.210
Dist. restrs. and SS energy: 2.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -426.103303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.103303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.772247 (E_RNA)
where:
Base-Base interactions energy: -309.165
where: short stacking energy: -122.585
Base-Backbone interact. energy: -0.317
local terms energy: -119.290913
where:
bonds (distance) C4'-P energy: -25.472
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -23.376
flat angles P-C4'-P energy: -16.698
tors. eta vs tors. theta energy: -34.792
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: 1, replica: 1
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -576.892719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.892719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.210310 (E_RNA)
where:
Base-Base interactions energy: -414.367
where: short stacking energy: -170.701
Base-Backbone interact. energy: -0.002
local terms energy: -162.841105
where:
bonds (distance) C4'-P energy: -27.618
bonds (distance) P-C4' energy: -26.796
flat angles C4'-P-C4' energy: -32.533
flat angles P-C4'-P energy: -25.322
tors. eta vs tors. theta energy: -50.572
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -560.248187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.248187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.526681 (E_RNA)
where:
Base-Base interactions energy: -402.036
where: short stacking energy: -160.433
Base-Backbone interact. energy: -0.787
local terms energy: -157.703435
where:
bonds (distance) C4'-P energy: -25.609
bonds (distance) P-C4' energy: -30.180
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -47.402
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -557.986367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.986367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.307660 (E_RNA)
where:
Base-Base interactions energy: -406.622
where: short stacking energy: -161.346
Base-Backbone interact. energy: -0.001
local terms energy: -151.684332
where:
bonds (distance) C4'-P energy: -24.582
bonds (distance) P-C4' energy: -23.508
flat angles C4'-P-C4' energy: -32.855
flat angles P-C4'-P energy: -20.251
tors. eta vs tors. theta energy: -50.488
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -551.115215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.115215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.444982 (E_RNA)
where:
Base-Base interactions energy: -394.451
where: short stacking energy: -158.223
Base-Backbone interact. energy: -0.002
local terms energy: -156.992144
where:
bonds (distance) C4'-P energy: -21.806
bonds (distance) P-C4' energy: -31.217
flat angles C4'-P-C4' energy: -32.865
flat angles P-C4'-P energy: -23.778
tors. eta vs tors. theta energy: -47.326
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: 10
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -550.614994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.614994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.946285 (E_RNA)
where:
Base-Base interactions energy: -401.401
where: short stacking energy: -161.217
Base-Backbone interact. energy: -0.024
local terms energy: -149.521776
where:
bonds (distance) C4'-P energy: -28.806
bonds (distance) P-C4' energy: -22.075
flat angles C4'-P-C4' energy: -33.877
flat angles P-C4'-P energy: -17.656
tors. eta vs tors. theta energy: -47.108
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: 3
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -523.210710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.210710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.023422 (E_RNA)
where:
Base-Base interactions energy: -377.781
where: short stacking energy: -148.697
Base-Backbone interact. energy: -0.265
local terms energy: -148.450123
where:
bonds (distance) C4'-P energy: -20.661
bonds (distance) P-C4' energy: -25.459
flat angles C4'-P-C4' energy: -30.841
flat angles P-C4'-P energy: -23.043
tors. eta vs tors. theta energy: -48.446
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -533.758303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.758303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.052944 (E_RNA)
where:
Base-Base interactions energy: -389.601
where: short stacking energy: -154.491
Base-Backbone interact. energy: -0.176
local terms energy: -144.276823
where:
bonds (distance) C4'-P energy: -23.870
bonds (distance) P-C4' energy: -24.983
flat angles C4'-P-C4' energy: -29.021
flat angles P-C4'-P energy: -18.669
tors. eta vs tors. theta energy: -47.734
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: 8, replica: 9
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -500.241705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.241705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.376524 (E_RNA)
where:
Base-Base interactions energy: -374.299
where: short stacking energy: -148.986
Base-Backbone interact. energy: -0.141
local terms energy: -125.936475
where:
bonds (distance) C4'-P energy: -23.586
bonds (distance) P-C4' energy: -11.296
flat angles C4'-P-C4' energy: -28.522
flat angles P-C4'-P energy: -20.044
tors. eta vs tors. theta energy: -42.488
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: 9, replica: 6
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -464.427663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.427663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.696865 (E_RNA)
where:
Base-Base interactions energy: -332.698
where: short stacking energy: -121.805
Base-Backbone interact. energy: -0.245
local terms energy: -134.754236
where:
bonds (distance) C4'-P energy: -23.639
bonds (distance) P-C4' energy: -28.442
flat angles C4'-P-C4' energy: -23.879
flat angles P-C4'-P energy: -19.084
tors. eta vs tors. theta energy: -39.711
Dist. restrs. and SS energy: 3.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -395.876616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.876616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.180366 (E_RNA)
where:
Base-Base interactions energy: -305.665
where: short stacking energy: -114.803
Base-Backbone interact. energy: 2.161
local terms energy: -95.676279
where:
bonds (distance) C4'-P energy: -10.626
bonds (distance) P-C4' energy: -21.460
flat angles C4'-P-C4' energy: -21.955
flat angles P-C4'-P energy: -14.780
tors. eta vs tors. theta energy: -26.856
Dist. restrs. and SS energy: 3.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -567.583466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.583466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.981142 (E_RNA)
where:
Base-Base interactions energy: -406.429
where: short stacking energy: -159.994
Base-Backbone interact. energy: -0.006
local terms energy: -161.545811
where:
bonds (distance) C4'-P energy: -28.380
bonds (distance) P-C4' energy: -29.568
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -23.448
tors. eta vs tors. theta energy: -46.487
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: 1
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -566.335810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.335810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.640611 (E_RNA)
where:
Base-Base interactions energy: -399.855
where: short stacking energy: -160.845
Base-Backbone interact. energy: -0.095
local terms energy: -166.690488
where:
bonds (distance) C4'-P energy: -29.581
bonds (distance) P-C4' energy: -27.021
flat angles C4'-P-C4' energy: -30.779
flat angles P-C4'-P energy: -28.283
tors. eta vs tors. theta energy: -51.027
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: 5
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -563.410197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.410197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.556282 (E_RNA)
where:
Base-Base interactions energy: -405.046
where: short stacking energy: -165.882
Base-Backbone interact. energy: -0.038
local terms energy: -158.472465
where:
bonds (distance) C4'-P energy: -27.692
bonds (distance) P-C4' energy: -31.403
flat angles C4'-P-C4' energy: -28.266
flat angles P-C4'-P energy: -18.426
tors. eta vs tors. theta energy: -52.686
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -542.162276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.162276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.256930 (E_RNA)
where:
Base-Base interactions energy: -384.273
where: short stacking energy: -155.985
Base-Backbone interact. energy: -0.410
local terms energy: -157.573592
where:
bonds (distance) C4'-P energy: -26.852
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -29.633
flat angles P-C4'-P energy: -24.846
tors. eta vs tors. theta energy: -46.530
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: 10
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -540.763220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.763220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.260757 (E_RNA)
where:
Base-Base interactions energy: -386.881
where: short stacking energy: -155.565
Base-Backbone interact. energy: -0.001
local terms energy: -154.379292
where:
bonds (distance) C4'-P energy: -18.955
bonds (distance) P-C4' energy: -31.826
flat angles C4'-P-C4' energy: -31.339
flat angles P-C4'-P energy: -22.125
tors. eta vs tors. theta energy: -50.134
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -523.658705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.658705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.815560 (E_RNA)
where:
Base-Base interactions energy: -390.428
where: short stacking energy: -152.196
Base-Backbone interact. energy: -0.257
local terms energy: -133.993821
where:
bonds (distance) C4'-P energy: -17.528
bonds (distance) P-C4' energy: -17.140
flat angles C4'-P-C4' energy: -32.677
flat angles P-C4'-P energy: -20.506
tors. eta vs tors. theta energy: -46.144
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -522.396701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.396701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.569640 (E_RNA)
where:
Base-Base interactions energy: -378.156
where: short stacking energy: -140.058
Base-Backbone interact. energy: -0.016
local terms energy: -145.413423
where:
bonds (distance) C4'-P energy: -27.842
bonds (distance) P-C4' energy: -22.502
flat angles C4'-P-C4' energy: -30.036
flat angles P-C4'-P energy: -22.292
tors. eta vs tors. theta energy: -42.742
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -532.572307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.572307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.923911 (E_RNA)
where:
Base-Base interactions energy: -388.272
where: short stacking energy: -150.919
Base-Backbone interact. energy: -0.239
local terms energy: -145.882882
where:
bonds (distance) C4'-P energy: -18.041
bonds (distance) P-C4' energy: -30.066
flat angles C4'-P-C4' energy: -28.738
flat angles P-C4'-P energy: -20.982
tors. eta vs tors. theta energy: -48.056
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -399.991670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.991670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.463063 (E_RNA)
where:
Base-Base interactions energy: -289.641
where: short stacking energy: -108.853
Base-Backbone interact. energy: -0.810
local terms energy: -118.012108
where:
bonds (distance) C4'-P energy: -27.451
bonds (distance) P-C4' energy: -27.430
flat angles C4'-P-C4' energy: -24.019
flat angles P-C4'-P energy: -11.289
tors. eta vs tors. theta energy: -27.824
Dist. restrs. and SS energy: 8.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -438.425739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.425739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.702486 (E_RNA)
where:
Base-Base interactions energy: -315.574
where: short stacking energy: -116.114
Base-Backbone interact. energy: 2.033
local terms energy: -128.162142
where:
bonds (distance) C4'-P energy: -28.392
bonds (distance) P-C4' energy: -20.897
flat angles C4'-P-C4' energy: -26.629
flat angles P-C4'-P energy: -20.532
tors. eta vs tors. theta energy: -31.712
Dist. restrs. and SS energy: 3.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -567.793997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.793997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.188809 (E_RNA)
where:
Base-Base interactions energy: -406.050
where: short stacking energy: -163.728
Base-Backbone interact. energy: -0.005
local terms energy: -162.134433
where:
bonds (distance) C4'-P energy: -25.795
bonds (distance) P-C4' energy: -30.262
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -26.664
tors. eta vs tors. theta energy: -48.330
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -576.798002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.798002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.952669 (E_RNA)
where:
Base-Base interactions energy: -409.746
where: short stacking energy: -156.141
Base-Backbone interact. energy: -0.132
local terms energy: -167.074997
where:
bonds (distance) C4'-P energy: -27.004
bonds (distance) P-C4' energy: -33.490
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -26.107
tors. eta vs tors. theta energy: -48.031
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: 5
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -551.391230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.391230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.668458 (E_RNA)
where:
Base-Base interactions energy: -399.416
where: short stacking energy: -155.319
Base-Backbone interact. energy: -0.012
local terms energy: -152.700156
where:
bonds (distance) C4'-P energy: -27.181
bonds (distance) P-C4' energy: -19.962
flat angles C4'-P-C4' energy: -32.127
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -49.240
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -554.664987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.664987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.097013 (E_RNA)
where:
Base-Base interactions energy: -396.367
where: short stacking energy: -153.753
Base-Backbone interact. energy: -0.002
local terms energy: -158.728474
where:
bonds (distance) C4'-P energy: -28.992
bonds (distance) P-C4' energy: -28.951
flat angles C4'-P-C4' energy: -30.386
flat angles P-C4'-P energy: -21.287
tors. eta vs tors. theta energy: -49.112
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -530.251099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.251099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.551195 (E_RNA)
where:
Base-Base interactions energy: -389.055
where: short stacking energy: -150.369
Base-Backbone interact. energy: -0.003
local terms energy: -142.057019
where:
bonds (distance) C4'-P energy: -23.411
bonds (distance) P-C4' energy: -23.699
flat angles C4'-P-C4' energy: -31.305
flat angles P-C4'-P energy: -20.136
tors. eta vs tors. theta energy: -43.506
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -534.114094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.114094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.489824 (E_RNA)
where:
Base-Base interactions energy: -391.072
where: short stacking energy: -155.486
Base-Backbone interact. energy: -0.001
local terms energy: -143.416477
where:
bonds (distance) C4'-P energy: -28.653
bonds (distance) P-C4' energy: -23.537
flat angles C4'-P-C4' energy: -24.249
flat angles P-C4'-P energy: -21.902
tors. eta vs tors. theta energy: -45.075
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -512.014586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.014586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.354735 (E_RNA)
where:
Base-Base interactions energy: -382.471
where: short stacking energy: -147.777
Base-Backbone interact. energy: -0.474
local terms energy: -130.227702
where:
bonds (distance) C4'-P energy: -26.078
bonds (distance) P-C4' energy: -22.539
flat angles C4'-P-C4' energy: -21.013
flat angles P-C4'-P energy: -17.771
tors. eta vs tors. theta energy: -42.827
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -538.007394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.007394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.529148 (E_RNA)
where:
Base-Base interactions energy: -388.795
where: short stacking energy: -162.936
Base-Backbone interact. energy: -0.602
local terms energy: -149.132905
where:
bonds (distance) C4'-P energy: -27.017
bonds (distance) P-C4' energy: -25.258
flat angles C4'-P-C4' energy: -31.525
flat angles P-C4'-P energy: -18.211
tors. eta vs tors. theta energy: -47.121
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: 8
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -424.681925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.681925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.585030 (E_RNA)
where:
Base-Base interactions energy: -315.639
where: short stacking energy: -118.562
Base-Backbone interact. energy: 0.006
local terms energy: -115.951880
where:
bonds (distance) C4'-P energy: -17.636
bonds (distance) P-C4' energy: -23.205
flat angles C4'-P-C4' energy: -25.952
flat angles P-C4'-P energy: -17.650
tors. eta vs tors. theta energy: -31.509
Dist. restrs. and SS energy: 6.903 (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: 6
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -433.805224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.805224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.215525 (E_RNA)
where:
Base-Base interactions energy: -320.806
where: short stacking energy: -117.949
Base-Backbone interact. energy: -1.171
local terms energy: -118.238301
where:
bonds (distance) C4'-P energy: -22.077
bonds (distance) P-C4' energy: -17.130
flat angles C4'-P-C4' energy: -26.404
flat angles P-C4'-P energy: -24.410
tors. eta vs tors. theta energy: -28.218
Dist. restrs. and SS energy: 6.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -572.921904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.921904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.168746 (E_RNA)
where:
Base-Base interactions energy: -407.955
where: short stacking energy: -157.939
Base-Backbone interact. energy: -0.006
local terms energy: -165.207516
where:
bonds (distance) C4'-P energy: -26.429
bonds (distance) P-C4' energy: -29.540
flat angles C4'-P-C4' energy: -35.373
flat angles P-C4'-P energy: -26.497
tors. eta vs tors. theta energy: -47.369
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: 2
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -562.900344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.900344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.903506 (E_RNA)
where:
Base-Base interactions energy: -396.354
where: short stacking energy: -160.896
Base-Backbone interact. energy: -0.006
local terms energy: -167.543321
where:
bonds (distance) C4'-P energy: -26.189
bonds (distance) P-C4' energy: -33.067
flat angles C4'-P-C4' energy: -34.579
flat angles P-C4'-P energy: -25.449
tors. eta vs tors. theta energy: -48.259
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -560.128056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.128056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.463468 (E_RNA)
where:
Base-Base interactions energy: -401.730
where: short stacking energy: -162.525
Base-Backbone interact. energy: -0.072
local terms energy: -158.662024
where:
bonds (distance) C4'-P energy: -22.996
bonds (distance) P-C4' energy: -35.409
flat angles C4'-P-C4' energy: -29.720
flat angles P-C4'-P energy: -23.585
tors. eta vs tors. theta energy: -46.952
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: 4, replica: 5
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -546.961270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.961270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.255059 (E_RNA)
where:
Base-Base interactions energy: -397.953
where: short stacking energy: -157.406
Base-Backbone interact. energy: -0.043
local terms energy: -149.983920
where:
bonds (distance) C4'-P energy: -19.642
bonds (distance) P-C4' energy: -23.935
flat angles C4'-P-C4' energy: -29.977
flat angles P-C4'-P energy: -26.262
tors. eta vs tors. theta energy: -50.168
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -559.978011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.978011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.112442 (E_RNA)
where:
Base-Base interactions energy: -397.449
where: short stacking energy: -157.567
Base-Backbone interact. energy: -0.155
local terms energy: -162.508268
where:
bonds (distance) C4'-P energy: -29.343
bonds (distance) P-C4' energy: -27.481
flat angles C4'-P-C4' energy: -31.948
flat angles P-C4'-P energy: -24.665
tors. eta vs tors. theta energy: -49.071
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: 4
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -537.357738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.357738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.704841 (E_RNA)
where:
Base-Base interactions energy: -392.040
where: short stacking energy: -155.507
Base-Backbone interact. energy: -0.004
local terms energy: -147.061209
where:
bonds (distance) C4'-P energy: -28.463
bonds (distance) P-C4' energy: -20.646
flat angles C4'-P-C4' energy: -26.459
flat angles P-C4'-P energy: -23.589
tors. eta vs tors. theta energy: -47.904
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -525.242035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.242035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.790978 (E_RNA)
where:
Base-Base interactions energy: -374.908
where: short stacking energy: -149.799
Base-Backbone interact. energy: -0.017
local terms energy: -150.866193
where:
bonds (distance) C4'-P energy: -27.137
bonds (distance) P-C4' energy: -26.329
flat angles C4'-P-C4' energy: -30.547
flat angles P-C4'-P energy: -18.874
tors. eta vs tors. theta energy: -47.979
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -513.238516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.238516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.873320 (E_RNA)
where:
Base-Base interactions energy: -369.792
where: short stacking energy: -148.215
Base-Backbone interact. energy: -0.496
local terms energy: -144.577054
where:
bonds (distance) C4'-P energy: -26.651
bonds (distance) P-C4' energy: -28.857
flat angles C4'-P-C4' energy: -29.059
flat angles P-C4'-P energy: -16.656
tors. eta vs tors. theta energy: -43.353
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -455.219017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.219017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.061472 (E_RNA)
where:
Base-Base interactions energy: -328.845
where: short stacking energy: -124.430
Base-Backbone interact. energy: -0.731
local terms energy: -134.079094
where:
bonds (distance) C4'-P energy: -29.468
bonds (distance) P-C4' energy: -21.172
flat angles C4'-P-C4' energy: -22.710
flat angles P-C4'-P energy: -24.037
tors. eta vs tors. theta energy: -36.692
Dist. restrs. and SS energy: 5.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.594 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -363.349222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.349222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.779913 (E_RNA)
where:
Base-Base interactions energy: -260.645
where: short stacking energy: -96.822
Base-Backbone interact. energy: 0.149
local terms energy: -111.284656
where:
bonds (distance) C4'-P energy: -22.042
bonds (distance) P-C4' energy: -23.874
flat angles C4'-P-C4' energy: -27.337
flat angles P-C4'-P energy: -17.123
tors. eta vs tors. theta energy: -20.908
Dist. restrs. and SS energy: 8.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -574.816609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.816609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.109177 (E_RNA)
where:
Base-Base interactions energy: -413.476
where: short stacking energy: -165.384
Base-Backbone interact. energy: -0.006
local terms energy: -161.626912
where:
bonds (distance) C4'-P energy: -27.970
bonds (distance) P-C4' energy: -29.012
flat angles C4'-P-C4' energy: -32.226
flat angles P-C4'-P energy: -22.286
tors. eta vs tors. theta energy: -50.133
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: 147
Temperature: 0.950000
Total energy: -575.158982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.158982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.335070 (E_RNA)
where:
Base-Base interactions energy: -406.664
where: short stacking energy: -159.572
Base-Backbone interact. energy: -0.006
local terms energy: -168.665182
where:
bonds (distance) C4'-P energy: -27.660
bonds (distance) P-C4' energy: -29.282
flat angles C4'-P-C4' energy: -35.226
flat angles P-C4'-P energy: -26.116
tors. eta vs tors. theta energy: -50.382
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: 2
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -568.936265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.936265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.242718 (E_RNA)
where:
Base-Base interactions energy: -407.156
where: short stacking energy: -167.998
Base-Backbone interact. energy: -0.001
local terms energy: -162.085039
where:
bonds (distance) C4'-P energy: -27.540
bonds (distance) P-C4' energy: -25.751
flat angles C4'-P-C4' energy: -30.212
flat angles P-C4'-P energy: -27.569
tors. eta vs tors. theta energy: -51.013
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: 7
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -559.618086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.618086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.745816 (E_RNA)
where:
Base-Base interactions energy: -397.888
where: short stacking energy: -159.478
Base-Backbone interact. energy: -0.024
local terms energy: -161.833129
where:
bonds (distance) C4'-P energy: -31.008
bonds (distance) P-C4' energy: -27.077
flat angles C4'-P-C4' energy: -32.168
flat angles P-C4'-P energy: -22.963
tors. eta vs tors. theta energy: -48.617
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -531.330356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.330356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.783073 (E_RNA)
where:
Base-Base interactions energy: -376.560
where: short stacking energy: -149.961
Base-Backbone interact. energy: 0.272
local terms energy: -156.432760
where:
bonds (distance) C4'-P energy: -24.470
bonds (distance) P-C4' energy: -31.724
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -21.423
tors. eta vs tors. theta energy: -45.547
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -536.745306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.745306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.239959 (E_RNA)
where:
Base-Base interactions energy: -390.637
where: short stacking energy: -155.083
Base-Backbone interact. energy: -0.242
local terms energy: -147.597249
where:
bonds (distance) C4'-P energy: -20.597
bonds (distance) P-C4' energy: -24.389
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -23.756
tors. eta vs tors. theta energy: -47.963
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -528.267596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.267596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.418762 (E_RNA)
where:
Base-Base interactions energy: -387.249
where: short stacking energy: -147.146
Base-Backbone interact. energy: -0.001
local terms energy: -141.169330
where:
bonds (distance) C4'-P energy: -23.369
bonds (distance) P-C4' energy: -19.945
flat angles C4'-P-C4' energy: -28.785
flat angles P-C4'-P energy: -23.390
tors. eta vs tors. theta energy: -45.680
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: 8, replica: 3
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -503.084447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.084447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.601863 (E_RNA)
where:
Base-Base interactions energy: -365.403
where: short stacking energy: -142.410
Base-Backbone interact. energy: -0.589
local terms energy: -137.609516
where:
bonds (distance) C4'-P energy: -26.636
bonds (distance) P-C4' energy: -23.632
flat angles C4'-P-C4' energy: -26.132
flat angles P-C4'-P energy: -16.437
tors. eta vs tors. theta energy: -44.772
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: 9, replica: 6
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -454.637860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.637860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.884550 (E_RNA)
where:
Base-Base interactions energy: -334.774
where: short stacking energy: -122.914
Base-Backbone interact. energy: -0.388
local terms energy: -124.722296
where:
bonds (distance) C4'-P energy: -19.993
bonds (distance) P-C4' energy: -25.219
flat angles C4'-P-C4' energy: -25.209
flat angles P-C4'-P energy: -19.662
tors. eta vs tors. theta energy: -34.640
Dist. restrs. and SS energy: 5.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -362.264581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.264581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.890220 (E_RNA)
where:
Base-Base interactions energy: -267.928
where: short stacking energy: -98.471
Base-Backbone interact. energy: -0.024
local terms energy: -104.938190
where:
bonds (distance) C4'-P energy: -14.936
bonds (distance) P-C4' energy: -22.876
flat angles C4'-P-C4' energy: -26.030
flat angles P-C4'-P energy: -11.234
tors. eta vs tors. theta energy: -29.863
Dist. restrs. and SS energy: 10.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -566.895864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.895864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.128270 (E_RNA)
where:
Base-Base interactions energy: -403.807
where: short stacking energy: -164.902
Base-Backbone interact. energy: -0.009
local terms energy: -163.312798
where:
bonds (distance) C4'-P energy: -27.499
bonds (distance) P-C4' energy: -30.795
flat angles C4'-P-C4' energy: -32.356
flat angles P-C4'-P energy: -25.846
tors. eta vs tors. theta energy: -46.817
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: 1
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -561.885737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.885737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.424075 (E_RNA)
where:
Base-Base interactions energy: -408.443
where: short stacking energy: -166.237
Base-Backbone interact. energy: 0.692
local terms energy: -154.933739
where:
bonds (distance) C4'-P energy: -26.295
bonds (distance) P-C4' energy: -27.896
flat angles C4'-P-C4' energy: -27.481
flat angles P-C4'-P energy: -24.186
tors. eta vs tors. theta energy: -49.076
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -561.272266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.272266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.681989 (E_RNA)
where:
Base-Base interactions energy: -400.073
where: short stacking energy: -162.543
Base-Backbone interact. energy: -0.001
local terms energy: -161.608326
where:
bonds (distance) C4'-P energy: -22.297
bonds (distance) P-C4' energy: -28.458
flat angles C4'-P-C4' energy: -34.573
flat angles P-C4'-P energy: -25.082
tors. eta vs tors. theta energy: -51.198
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: 2
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -544.765309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.765309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.450099 (E_RNA)
where:
Base-Base interactions energy: -393.875
where: short stacking energy: -158.318
Base-Backbone interact. energy: -0.042
local terms energy: -151.533206
where:
bonds (distance) C4'-P energy: -21.498
bonds (distance) P-C4' energy: -26.524
flat angles C4'-P-C4' energy: -34.160
flat angles P-C4'-P energy: -23.787
tors. eta vs tors. theta energy: -45.564
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: 5, replica: 5
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -552.272510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.272510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.608593 (E_RNA)
where:
Base-Base interactions energy: -398.178
where: short stacking energy: -161.066
Base-Backbone interact. energy: -0.003
local terms energy: -154.427025
where:
bonds (distance) C4'-P energy: -23.308
bonds (distance) P-C4' energy: -25.406
flat angles C4'-P-C4' energy: -33.924
flat angles P-C4'-P energy: -23.360
tors. eta vs tors. theta energy: -48.430
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: 148
Temperature: 1.150000
Total energy: -540.136383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.136383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.704637 (E_RNA)
where:
Base-Base interactions energy: -396.465
where: short stacking energy: -153.611
Base-Backbone interact. energy: -0.009
local terms energy: -144.231052
where:
bonds (distance) C4'-P energy: -22.642
bonds (distance) P-C4' energy: -23.341
flat angles C4'-P-C4' energy: -29.195
flat angles P-C4'-P energy: -21.956
tors. eta vs tors. theta energy: -47.097
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: 3
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -518.652807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.652807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.414531 (E_RNA)
where:
Base-Base interactions energy: -374.659
where: short stacking energy: -144.319
Base-Backbone interact. energy: -0.248
local terms energy: -144.978822
where:
bonds (distance) C4'-P energy: -25.364
bonds (distance) P-C4' energy: -25.348
flat angles C4'-P-C4' energy: -29.147
flat angles P-C4'-P energy: -18.005
tors. eta vs tors. theta energy: -47.115
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -528.242424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.242424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.454344 (E_RNA)
where:
Base-Base interactions energy: -387.434
where: short stacking energy: -146.557
Base-Backbone interact. energy: -0.014
local terms energy: -142.683031
where:
bonds (distance) C4'-P energy: -27.458
bonds (distance) P-C4' energy: -22.051
flat angles C4'-P-C4' energy: -30.510
flat angles P-C4'-P energy: -19.057
tors. eta vs tors. theta energy: -43.608
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -452.271052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.271052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.137929 (E_RNA)
where:
Base-Base interactions energy: -333.415
where: short stacking energy: -122.983
Base-Backbone interact. energy: -0.415
local terms energy: -123.307454
where:
bonds (distance) C4'-P energy: -22.285
bonds (distance) P-C4' energy: -23.446
flat angles C4'-P-C4' energy: -25.529
flat angles P-C4'-P energy: -18.248
tors. eta vs tors. theta energy: -33.800
Dist. restrs. and SS energy: 4.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -343.811026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.811026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.754371 (E_RNA)
where:
Base-Base interactions energy: -244.953
where: short stacking energy: -97.915
Base-Backbone interact. energy: 0.763
local terms energy: -115.564386
where:
bonds (distance) C4'-P energy: -27.749
bonds (distance) P-C4' energy: -22.606
flat angles C4'-P-C4' energy: -20.635
flat angles P-C4'-P energy: -16.456
tors. eta vs tors. theta energy: -28.118
Dist. restrs. and SS energy: 15.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -564.325209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.325209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.377002 (E_RNA)
where:
Base-Base interactions energy: -408.595
where: short stacking energy: -162.645
Base-Backbone interact. energy: -0.013
local terms energy: -155.768948
where:
bonds (distance) C4'-P energy: -29.064
bonds (distance) P-C4' energy: -23.325
flat angles C4'-P-C4' energy: -30.376
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -49.855
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: 2, replica: 1
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -571.512550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.512550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.823456 (E_RNA)
where:
Base-Base interactions energy: -404.668
where: short stacking energy: -160.295
Base-Backbone interact. energy: -0.275
local terms energy: -166.881100
where:
bonds (distance) C4'-P energy: -31.079
bonds (distance) P-C4' energy: -29.892
flat angles C4'-P-C4' energy: -31.974
flat angles P-C4'-P energy: -25.331
tors. eta vs tors. theta energy: -48.605
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: 3, replica: 7
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -556.638966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.638966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.821750 (E_RNA)
where:
Base-Base interactions energy: -395.922
where: short stacking energy: -156.006
Base-Backbone interact. energy: -0.002
local terms energy: -160.898494
where:
bonds (distance) C4'-P energy: -24.644
bonds (distance) P-C4' energy: -28.468
flat angles C4'-P-C4' energy: -32.748
flat angles P-C4'-P energy: -24.567
tors. eta vs tors. theta energy: -50.471
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: 5
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -548.883416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.883416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.970153 (E_RNA)
where:
Base-Base interactions energy: -394.144
where: short stacking energy: -151.486
Base-Backbone interact. energy: -0.096
local terms energy: -154.729937
where:
bonds (distance) C4'-P energy: -25.644
bonds (distance) P-C4' energy: -30.287
flat angles C4'-P-C4' energy: -33.628
flat angles P-C4'-P energy: -19.081
tors. eta vs tors. theta energy: -46.090
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: 5, replica: 2
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -545.438076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.438076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.631860 (E_RNA)
where:
Base-Base interactions energy: -384.255
where: short stacking energy: -154.970
Base-Backbone interact. energy: -0.012
local terms energy: -161.365254
where:
bonds (distance) C4'-P energy: -23.676
bonds (distance) P-C4' energy: -28.971
flat angles C4'-P-C4' energy: -32.719
flat angles P-C4'-P energy: -26.878
tors. eta vs tors. theta energy: -49.121
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: 6, replica: 4
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -545.533999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.533999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.761298 (E_RNA)
where:
Base-Base interactions energy: -396.816
where: short stacking energy: -158.206
Base-Backbone interact. energy: -0.158
local terms energy: -148.787820
where:
bonds (distance) C4'-P energy: -25.108
bonds (distance) P-C4' energy: -22.554
flat angles C4'-P-C4' energy: -29.232
flat angles P-C4'-P energy: -27.669
tors. eta vs tors. theta energy: -44.225
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -523.239585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.239585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.867608 (E_RNA)
where:
Base-Base interactions energy: -378.446
where: short stacking energy: -140.726
Base-Backbone interact. energy: -0.036
local terms energy: -146.475572
where:
bonds (distance) C4'-P energy: -19.789
bonds (distance) P-C4' energy: -29.570
flat angles C4'-P-C4' energy: -28.781
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -44.765
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -516.866306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.866306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.054844 (E_RNA)
where:
Base-Base interactions energy: -382.842
where: short stacking energy: -150.639
Base-Backbone interact. energy: -0.003
local terms energy: -134.210507
where:
bonds (distance) C4'-P energy: -24.938
bonds (distance) P-C4' energy: -18.268
flat angles C4'-P-C4' energy: -24.142
flat angles P-C4'-P energy: -20.026
tors. eta vs tors. theta energy: -46.837
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: 9, replica: 6
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -426.759058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.759058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.898858 (E_RNA)
where:
Base-Base interactions energy: -310.009
where: short stacking energy: -115.297
Base-Backbone interact. energy: 0.810
local terms energy: -122.323655
where:
bonds (distance) C4'-P energy: -18.269
bonds (distance) P-C4' energy: -31.566
flat angles C4'-P-C4' energy: -29.754
flat angles P-C4'-P energy: -14.092
tors. eta vs tors. theta energy: -28.642
Dist. restrs. and SS energy: 4.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -346.040858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.040858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.413368 (E_RNA)
where:
Base-Base interactions energy: -260.570
where: short stacking energy: -94.416
Base-Backbone interact. energy: 1.161
local terms energy: -98.669464
where:
bonds (distance) C4'-P energy: -22.864
bonds (distance) P-C4' energy: -20.582
flat angles C4'-P-C4' energy: -13.149
flat angles P-C4'-P energy: -13.203
tors. eta vs tors. theta energy: -28.871
Dist. restrs. and SS energy: 11.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -574.413257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.413257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.667248 (E_RNA)
where:
Base-Base interactions energy: -413.154
where: short stacking energy: -166.860
Base-Backbone interact. energy: -0.004
local terms energy: -161.509032
where:
bonds (distance) C4'-P energy: -29.799
bonds (distance) P-C4' energy: -21.254
flat angles C4'-P-C4' energy: -34.869
flat angles P-C4'-P energy: -25.511
tors. eta vs tors. theta energy: -50.075
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -569.940338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.940338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.295525 (E_RNA)
where:
Base-Base interactions energy: -408.608
where: short stacking energy: -161.848
Base-Backbone interact. energy: -0.004
local terms energy: -161.683328
where:
bonds (distance) C4'-P energy: -28.205
bonds (distance) P-C4' energy: -33.275
flat angles C4'-P-C4' energy: -27.645
flat angles P-C4'-P energy: -24.644
tors. eta vs tors. theta energy: -47.914
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -559.816615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.816615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.227421 (E_RNA)
where:
Base-Base interactions energy: -406.263
where: short stacking energy: -165.723
Base-Backbone interact. energy: -0.009
local terms energy: -154.919501
where:
bonds (distance) C4'-P energy: -27.331
bonds (distance) P-C4' energy: -21.694
flat angles C4'-P-C4' energy: -32.172
flat angles P-C4'-P energy: -24.392
tors. eta vs tors. theta energy: -49.330
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -547.416212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.416212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.002187 (E_RNA)
where:
Base-Base interactions energy: -395.458
where: short stacking energy: -158.049
Base-Backbone interact. energy: -0.170
local terms energy: -152.373417
where:
bonds (distance) C4'-P energy: -27.901
bonds (distance) P-C4' energy: -23.437
flat angles C4'-P-C4' energy: -31.124
flat angles P-C4'-P energy: -21.275
tors. eta vs tors. theta energy: -48.637
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: 5, replica: 4
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -543.392239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.392239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.050685 (E_RNA)
where:
Base-Base interactions energy: -389.650
where: short stacking energy: -153.788
Base-Backbone interact. energy: -0.006
local terms energy: -154.395223
where:
bonds (distance) C4'-P energy: -26.231
bonds (distance) P-C4' energy: -29.582
flat angles C4'-P-C4' energy: -29.777
flat angles P-C4'-P energy: -20.155
tors. eta vs tors. theta energy: -48.650
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -538.865905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.865905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.261741 (E_RNA)
where:
Base-Base interactions energy: -389.710
where: short stacking energy: -156.255
Base-Backbone interact. energy: -0.003
local terms energy: -149.549083
where:
bonds (distance) C4'-P energy: -25.340
bonds (distance) P-C4' energy: -25.459
flat angles C4'-P-C4' energy: -23.069
flat angles P-C4'-P energy: -25.246
tors. eta vs tors. theta energy: -50.435
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: 9
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -520.123229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.123229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.222712 (E_RNA)
where:
Base-Base interactions energy: -369.820
where: short stacking energy: -140.766
Base-Backbone interact. energy: -0.072
local terms energy: -150.330907
where:
bonds (distance) C4'-P energy: -26.174
bonds (distance) P-C4' energy: -28.809
flat angles C4'-P-C4' energy: -29.175
flat angles P-C4'-P energy: -20.921
tors. eta vs tors. theta energy: -45.251
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: 8, replica: 3
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -504.677199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.677199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.070714 (E_RNA)
where:
Base-Base interactions energy: -369.984
where: short stacking energy: -145.283
Base-Backbone interact. energy: -0.154
local terms energy: -135.932960
where:
bonds (distance) C4'-P energy: -18.671
bonds (distance) P-C4' energy: -28.873
flat angles C4'-P-C4' energy: -26.801
flat angles P-C4'-P energy: -17.541
tors. eta vs tors. theta energy: -44.046
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -451.162161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.162161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.400925 (E_RNA)
where:
Base-Base interactions energy: -330.767
where: short stacking energy: -125.577
Base-Backbone interact. energy: -0.812
local terms energy: -122.532359
where:
bonds (distance) C4'-P energy: -14.832
bonds (distance) P-C4' energy: -22.994
flat angles C4'-P-C4' energy: -25.066
flat angles P-C4'-P energy: -21.578
tors. eta vs tors. theta energy: -38.063
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -354.433609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.433609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.162477 (E_RNA)
where:
Base-Base interactions energy: -266.720
where: short stacking energy: -107.954
Base-Backbone interact. energy: -0.253
local terms energy: -102.190108
where:
bonds (distance) C4'-P energy: -14.618
bonds (distance) P-C4' energy: -27.281
flat angles C4'-P-C4' energy: -19.904
flat angles P-C4'-P energy: -9.972
tors. eta vs tors. theta energy: -30.415
Dist. restrs. and SS energy: 14.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -573.278936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.278936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.551175 (E_RNA)
where:
Base-Base interactions energy: -410.365
where: short stacking energy: -165.237
Base-Backbone interact. energy: -0.001
local terms energy: -163.185687
where:
bonds (distance) C4'-P energy: -28.305
bonds (distance) P-C4' energy: -25.256
flat angles C4'-P-C4' energy: -34.629
flat angles P-C4'-P energy: -26.182
tors. eta vs tors. theta energy: -48.813
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: 10
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -564.225889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.225889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.293492 (E_RNA)
where:
Base-Base interactions energy: -403.664
where: short stacking energy: -162.007
Base-Backbone interact. energy: -0.038
local terms energy: -160.591616
where:
bonds (distance) C4'-P energy: -29.794
bonds (distance) P-C4' energy: -28.406
flat angles C4'-P-C4' energy: -29.319
flat angles P-C4'-P energy: -25.428
tors. eta vs tors. theta energy: -47.646
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: 3, replica: 7
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -569.711693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.711693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.979112 (E_RNA)
where:
Base-Base interactions energy: -401.235
where: short stacking energy: -164.791
Base-Backbone interact. energy: -0.574
local terms energy: -169.182923
where:
bonds (distance) C4'-P energy: -28.829
bonds (distance) P-C4' energy: -29.716
flat angles C4'-P-C4' energy: -33.130
flat angles P-C4'-P energy: -26.510
tors. eta vs tors. theta energy: -50.998
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -550.110159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.110159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.350041 (E_RNA)
where:
Base-Base interactions energy: -390.855
where: short stacking energy: -155.823
Base-Backbone interact. energy: 0.190
local terms energy: -159.684694
where:
bonds (distance) C4'-P energy: -24.296
bonds (distance) P-C4' energy: -30.400
flat angles C4'-P-C4' energy: -33.745
flat angles P-C4'-P energy: -26.156
tors. eta vs tors. theta energy: -45.087
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: 5
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -537.744888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.744888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.884947 (E_RNA)
where:
Base-Base interactions energy: -393.461
where: short stacking energy: -148.757
Base-Backbone interact. energy: -0.069
local terms energy: -144.355229
where:
bonds (distance) C4'-P energy: -28.992
bonds (distance) P-C4' energy: -18.355
flat angles C4'-P-C4' energy: -28.776
flat angles P-C4'-P energy: -18.385
tors. eta vs tors. theta energy: -49.847
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: 151
Temperature: 1.150000
Total energy: -537.291532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.291532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.990601 (E_RNA)
where:
Base-Base interactions energy: -379.378
where: short stacking energy: -153.940
Base-Backbone interact. energy: -0.011
local terms energy: -158.601872
where:
bonds (distance) C4'-P energy: -26.086
bonds (distance) P-C4' energy: -30.296
flat angles C4'-P-C4' energy: -31.444
flat angles P-C4'-P energy: -23.871
tors. eta vs tors. theta energy: -46.904
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -530.884590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.884590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.322924 (E_RNA)
where:
Base-Base interactions energy: -382.530
where: short stacking energy: -154.005
Base-Backbone interact. energy: -0.154
local terms energy: -148.638753
where:
bonds (distance) C4'-P energy: -26.801
bonds (distance) P-C4' energy: -31.023
flat angles C4'-P-C4' energy: -25.099
flat angles P-C4'-P energy: -20.906
tors. eta vs tors. theta energy: -44.810
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: 8, replica: 3
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -513.696295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.696295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.455964 (E_RNA)
where:
Base-Base interactions energy: -376.826
where: short stacking energy: -151.912
Base-Backbone interact. energy: -0.006
local terms energy: -137.953763
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -25.503
flat angles C4'-P-C4' energy: -21.454
flat angles P-C4'-P energy: -19.615
tors. eta vs tors. theta energy: -46.112
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -468.567481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.567481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.176419 (E_RNA)
where:
Base-Base interactions energy: -331.378
where: short stacking energy: -124.420
Base-Backbone interact. energy: -0.932
local terms energy: -138.866533
where:
bonds (distance) C4'-P energy: -25.178
bonds (distance) P-C4' energy: -29.661
flat angles C4'-P-C4' energy: -32.948
flat angles P-C4'-P energy: -20.347
tors. eta vs tors. theta energy: -30.732
Dist. restrs. and SS energy: 2.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -314.685956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.685956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.186181 (E_RNA)
where:
Base-Base interactions energy: -234.079
where: short stacking energy: -80.946
Base-Backbone interact. energy: -0.822
local terms energy: -91.415839
where:
bonds (distance) C4'-P energy: -10.700
bonds (distance) P-C4' energy: -19.268
flat angles C4'-P-C4' energy: -20.204
flat angles P-C4'-P energy: -16.535
tors. eta vs tors. theta energy: -24.709
Dist. restrs. and SS energy: 11.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -571.784468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.784468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.452696 (E_RNA)
where:
Base-Base interactions energy: -414.162
where: short stacking energy: -168.793
Base-Backbone interact. energy: -0.019
local terms energy: -158.271564
where:
bonds (distance) C4'-P energy: -18.973
bonds (distance) P-C4' energy: -30.976
flat angles C4'-P-C4' energy: -33.520
flat angles P-C4'-P energy: -22.914
tors. eta vs tors. theta energy: -51.888
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -572.439269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.439269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.600932 (E_RNA)
where:
Base-Base interactions energy: -407.239
where: short stacking energy: -159.557
Base-Backbone interact. energy: -0.212
local terms energy: -165.149680
where:
bonds (distance) C4'-P energy: -29.215
bonds (distance) P-C4' energy: -30.254
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -25.005
tors. eta vs tors. theta energy: -48.539
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: 7
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -548.521639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.521639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.611795 (E_RNA)
where:
Base-Base interactions energy: -398.383
where: short stacking energy: -154.132
Base-Backbone interact. energy: -0.007
local terms energy: -151.741165
where:
bonds (distance) C4'-P energy: -24.028
bonds (distance) P-C4' energy: -29.324
flat angles C4'-P-C4' energy: -31.808
flat angles P-C4'-P energy: -18.832
tors. eta vs tors. theta energy: -47.749
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -545.088068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.088068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.448849 (E_RNA)
where:
Base-Base interactions energy: -390.635
where: short stacking energy: -152.268
Base-Backbone interact. energy: -0.042
local terms energy: -154.772065
where:
bonds (distance) C4'-P energy: -28.037
bonds (distance) P-C4' energy: -27.381
flat angles C4'-P-C4' energy: -26.021
flat angles P-C4'-P energy: -27.331
tors. eta vs tors. theta energy: -46.002
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: 5
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -532.782359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.782359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.843823 (E_RNA)
where:
Base-Base interactions energy: -394.332
where: short stacking energy: -155.877
Base-Backbone interact. energy: -0.038
local terms energy: -138.474757
where:
bonds (distance) C4'-P energy: -14.780
bonds (distance) P-C4' energy: -27.636
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -16.409
tors. eta vs tors. theta energy: -46.945
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: 6, replica: 2
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -537.380004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.380004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.446450 (E_RNA)
where:
Base-Base interactions energy: -389.485
where: short stacking energy: -157.577
Base-Backbone interact. energy: -0.021
local terms energy: -147.939712
where:
bonds (distance) C4'-P energy: -26.121
bonds (distance) P-C4' energy: -25.155
flat angles C4'-P-C4' energy: -28.833
flat angles P-C4'-P energy: -19.440
tors. eta vs tors. theta energy: -48.390
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: 7, replica: 3
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -516.371580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.371580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.577274 (E_RNA)
where:
Base-Base interactions energy: -393.007
where: short stacking energy: -155.771
Base-Backbone interact. energy: -0.138
local terms energy: -123.542029
where:
bonds (distance) C4'-P energy: -18.234
bonds (distance) P-C4' energy: -22.042
flat angles C4'-P-C4' energy: -23.545
flat angles P-C4'-P energy: -17.808
tors. eta vs tors. theta energy: -41.914
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -526.195639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.195639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.685322 (E_RNA)
where:
Base-Base interactions energy: -386.394
where: short stacking energy: -152.726
Base-Backbone interact. energy: 0.137
local terms energy: -140.427436
where:
bonds (distance) C4'-P energy: -12.892
bonds (distance) P-C4' energy: -30.530
flat angles C4'-P-C4' energy: -27.774
flat angles P-C4'-P energy: -23.254
tors. eta vs tors. theta energy: -45.977
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -452.078884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.078884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.282615 (E_RNA)
where:
Base-Base interactions energy: -332.236
where: short stacking energy: -120.906
Base-Backbone interact. energy: -1.187
local terms energy: -121.859656
where:
bonds (distance) C4'-P energy: -18.145
bonds (distance) P-C4' energy: -31.338
flat angles C4'-P-C4' energy: -25.692
flat angles P-C4'-P energy: -13.768
tors. eta vs tors. theta energy: -32.916
Dist. restrs. and SS energy: 3.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -390.173432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.173432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.786696 (E_RNA)
where:
Base-Base interactions energy: -286.145
where: short stacking energy: -100.183
Base-Backbone interact. energy: -0.136
local terms energy: -107.505892
where:
bonds (distance) C4'-P energy: -17.996
bonds (distance) P-C4' energy: -19.225
flat angles C4'-P-C4' energy: -27.249
flat angles P-C4'-P energy: -15.542
tors. eta vs tors. theta energy: -27.494
Dist. restrs. and SS energy: 3.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -570.504450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.504450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.945577 (E_RNA)
where:
Base-Base interactions energy: -414.368
where: short stacking energy: -162.791
Base-Backbone interact. energy: -0.001
local terms energy: -156.576462
where:
bonds (distance) C4'-P energy: -24.530
bonds (distance) P-C4' energy: -26.986
flat angles C4'-P-C4' energy: -31.852
flat angles P-C4'-P energy: -23.214
tors. eta vs tors. theta energy: -49.994
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -562.419236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.419236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.638596 (E_RNA)
where:
Base-Base interactions energy: -405.797
where: short stacking energy: -164.182
Base-Backbone interact. energy: -0.005
local terms energy: -157.733898
where:
bonds (distance) C4'-P energy: -28.286
bonds (distance) P-C4' energy: -26.587
flat angles C4'-P-C4' energy: -33.429
flat angles P-C4'-P energy: -23.224
tors. eta vs tors. theta energy: -46.208
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -569.896187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.896187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.264192 (E_RNA)
where:
Base-Base interactions energy: -410.455
where: short stacking energy: -162.208
Base-Backbone interact. energy: -0.000
local terms energy: -159.808848
where:
bonds (distance) C4'-P energy: -22.451
bonds (distance) P-C4' energy: -28.682
flat angles C4'-P-C4' energy: -33.426
flat angles P-C4'-P energy: -27.326
tors. eta vs tors. theta energy: -47.924
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: 5
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -542.883013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.883013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.012931 (E_RNA)
where:
Base-Base interactions energy: -401.308
where: short stacking energy: -161.008
Base-Backbone interact. energy: -0.007
local terms energy: -142.841912
where:
bonds (distance) C4'-P energy: -24.425
bonds (distance) P-C4' energy: -22.385
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -17.524
tors. eta vs tors. theta energy: -47.191
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -547.501681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.501681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.953267 (E_RNA)
where:
Base-Base interactions energy: -392.304
where: short stacking energy: -158.810
Base-Backbone interact. energy: -0.590
local terms energy: -155.287109
where:
bonds (distance) C4'-P energy: -27.527
bonds (distance) P-C4' energy: -25.982
flat angles C4'-P-C4' energy: -32.615
flat angles P-C4'-P energy: -21.302
tors. eta vs tors. theta energy: -47.861
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -518.742929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.742929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.223719 (E_RNA)
where:
Base-Base interactions energy: -367.203
where: short stacking energy: -144.227
Base-Backbone interact. energy: -0.002
local terms energy: -152.019627
where:
bonds (distance) C4'-P energy: -28.385
bonds (distance) P-C4' energy: -24.139
flat angles C4'-P-C4' energy: -32.411
flat angles P-C4'-P energy: -22.322
tors. eta vs tors. theta energy: -44.762
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: 7, replica: 2
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -517.437098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.437098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.930265 (E_RNA)
where:
Base-Base interactions energy: -382.507
where: short stacking energy: -147.029
Base-Backbone interact. energy: -0.162
local terms energy: -135.261540
where:
bonds (distance) C4'-P energy: -22.170
bonds (distance) P-C4' energy: -26.309
flat angles C4'-P-C4' energy: -26.966
flat angles P-C4'-P energy: -16.887
tors. eta vs tors. theta energy: -42.930
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: 8, replica: 9
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -515.999253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.999253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.345516 (E_RNA)
where:
Base-Base interactions energy: -370.098
where: short stacking energy: -140.185
Base-Backbone interact. energy: -0.003
local terms energy: -146.412125
where:
bonds (distance) C4'-P energy: -24.640
bonds (distance) P-C4' energy: -21.278
flat angles C4'-P-C4' energy: -33.175
flat angles P-C4'-P energy: -19.270
tors. eta vs tors. theta energy: -48.048
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -449.929487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.929487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.173342 (E_RNA)
where:
Base-Base interactions energy: -320.089
where: short stacking energy: -123.275
Base-Backbone interact. energy: 1.407
local terms energy: -132.491607
where:
bonds (distance) C4'-P energy: -27.081
bonds (distance) P-C4' energy: -26.025
flat angles C4'-P-C4' energy: -25.794
flat angles P-C4'-P energy: -20.613
tors. eta vs tors. theta energy: -32.979
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -400.854529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.854529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.098487 (E_RNA)
where:
Base-Base interactions energy: -300.806
where: short stacking energy: -97.366
Base-Backbone interact. energy: 0.286
local terms energy: -103.578954
where:
bonds (distance) C4'-P energy: -24.899
bonds (distance) P-C4' energy: -21.124
flat angles C4'-P-C4' energy: -24.338
flat angles P-C4'-P energy: -8.317
tors. eta vs tors. theta energy: -24.900
Dist. restrs. and SS energy: 3.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -568.409480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.409480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.901287 (E_RNA)
where:
Base-Base interactions energy: -410.047
where: short stacking energy: -167.149
Base-Backbone interact. energy: -0.004
local terms energy: -160.352671
where:
bonds (distance) C4'-P energy: -29.120
bonds (distance) P-C4' energy: -29.698
flat angles C4'-P-C4' energy: -32.314
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -47.891
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -572.530221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.530221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.851587 (E_RNA)
where:
Base-Base interactions energy: -419.177
where: short stacking energy: -171.450
Base-Backbone interact. energy: -0.005
local terms energy: -153.669046
where:
bonds (distance) C4'-P energy: -21.191
bonds (distance) P-C4' energy: -23.017
flat angles C4'-P-C4' energy: -35.090
flat angles P-C4'-P energy: -21.689
tors. eta vs tors. theta energy: -52.681
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -553.547803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.547803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.854201 (E_RNA)
where:
Base-Base interactions energy: -399.158
where: short stacking energy: -157.366
Base-Backbone interact. energy: -0.036
local terms energy: -154.685999
where:
bonds (distance) C4'-P energy: -25.042
bonds (distance) P-C4' energy: -29.292
flat angles C4'-P-C4' energy: -32.355
flat angles P-C4'-P energy: -21.859
tors. eta vs tors. theta energy: -46.138
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -551.669345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.669345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.050786 (E_RNA)
where:
Base-Base interactions energy: -395.405
where: short stacking energy: -162.314
Base-Backbone interact. energy: -0.826
local terms energy: -155.819448
where:
bonds (distance) C4'-P energy: -22.854
bonds (distance) P-C4' energy: -29.021
flat angles C4'-P-C4' energy: -32.528
flat angles P-C4'-P energy: -22.960
tors. eta vs tors. theta energy: -48.457
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: 5, replica: 4
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -540.829087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.829087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.408276 (E_RNA)
where:
Base-Base interactions energy: -388.964
where: short stacking energy: -158.246
Base-Backbone interact. energy: 0.169
local terms energy: -153.612678
where:
bonds (distance) C4'-P energy: -28.713
bonds (distance) P-C4' energy: -28.550
flat angles C4'-P-C4' energy: -28.470
flat angles P-C4'-P energy: -22.668
tors. eta vs tors. theta energy: -45.211
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -519.496488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.496488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.928709 (E_RNA)
where:
Base-Base interactions energy: -381.669
where: short stacking energy: -148.918
Base-Backbone interact. energy: -0.031
local terms energy: -138.795216
where:
bonds (distance) C4'-P energy: -25.967
bonds (distance) P-C4' energy: -23.232
flat angles C4'-P-C4' energy: -26.299
flat angles P-C4'-P energy: -18.679
tors. eta vs tors. theta energy: -44.618
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -525.182884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.182884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.871611 (E_RNA)
where:
Base-Base interactions energy: -379.205
where: short stacking energy: -149.626
Base-Backbone interact. energy: -0.004
local terms energy: -146.663382
where:
bonds (distance) C4'-P energy: -32.017
bonds (distance) P-C4' energy: -19.583
flat angles C4'-P-C4' energy: -31.403
flat angles P-C4'-P energy: -20.354
tors. eta vs tors. theta energy: -43.307
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -516.357988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.357988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.898189 (E_RNA)
where:
Base-Base interactions energy: -378.952
where: short stacking energy: -151.472
Base-Backbone interact. energy: -0.005
local terms energy: -137.941565
where:
bonds (distance) C4'-P energy: -9.616
bonds (distance) P-C4' energy: -26.844
flat angles C4'-P-C4' energy: -30.000
flat angles P-C4'-P energy: -22.812
tors. eta vs tors. theta energy: -48.670
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: 9, replica: 6
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -447.107047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.107047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.969219 (E_RNA)
where:
Base-Base interactions energy: -329.064
where: short stacking energy: -120.958
Base-Backbone interact. energy: 0.371
local terms energy: -122.759622
where:
bonds (distance) C4'-P energy: -24.465
bonds (distance) P-C4' energy: -22.641
flat angles C4'-P-C4' energy: -28.297
flat angles P-C4'-P energy: -17.006
tors. eta vs tors. theta energy: -30.351
Dist. restrs. and SS energy: 3.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -399.117570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.117570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.579549 (E_RNA)
where:
Base-Base interactions energy: -276.714
where: short stacking energy: -104.641
Base-Backbone interact. energy: -0.007
local terms energy: -129.278390
where:
bonds (distance) C4'-P energy: -27.203
bonds (distance) P-C4' energy: -30.713
flat angles C4'-P-C4' energy: -23.812
flat angles P-C4'-P energy: -13.832
tors. eta vs tors. theta energy: -33.719
Dist. restrs. and SS energy: 6.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -566.864600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.864600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.897534 (E_RNA)
where:
Base-Base interactions energy: -405.010
where: short stacking energy: -166.298
Base-Backbone interact. energy: -0.008
local terms energy: -161.879501
where:
bonds (distance) C4'-P energy: -28.583
bonds (distance) P-C4' energy: -27.877
flat angles C4'-P-C4' energy: -31.309
flat angles P-C4'-P energy: -25.406
tors. eta vs tors. theta energy: -48.704
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -563.637092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.637092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.991626 (E_RNA)
where:
Base-Base interactions energy: -404.493
where: short stacking energy: -164.613
Base-Backbone interact. energy: -0.246
local terms energy: -159.457709
where:
bonds (distance) C4'-P energy: -25.989
bonds (distance) P-C4' energy: -29.836
flat angles C4'-P-C4' energy: -31.232
flat angles P-C4'-P energy: -25.809
tors. eta vs tors. theta energy: -46.592
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -556.398415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.398415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.615065 (E_RNA)
where:
Base-Base interactions energy: -406.077
where: short stacking energy: -162.285
Base-Backbone interact. energy: -0.001
local terms energy: -151.484709
where:
bonds (distance) C4'-P energy: -24.802
bonds (distance) P-C4' energy: -24.914
flat angles C4'-P-C4' energy: -31.227
flat angles P-C4'-P energy: -23.511
tors. eta vs tors. theta energy: -47.030
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -535.012541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.012541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.295398 (E_RNA)
where:
Base-Base interactions energy: -389.996
where: short stacking energy: -156.478
Base-Backbone interact. energy: -0.095
local terms energy: -146.473949
where:
bonds (distance) C4'-P energy: -27.191
bonds (distance) P-C4' energy: -22.267
flat angles C4'-P-C4' energy: -30.324
flat angles P-C4'-P energy: -22.599
tors. eta vs tors. theta energy: -44.093
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -555.085591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.085591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.466715 (E_RNA)
where:
Base-Base interactions energy: -408.130
where: short stacking energy: -164.555
Base-Backbone interact. energy: -0.001
local terms energy: -147.335686
where:
bonds (distance) C4'-P energy: -18.256
bonds (distance) P-C4' energy: -29.153
flat angles C4'-P-C4' energy: -26.197
flat angles P-C4'-P energy: -22.419
tors. eta vs tors. theta energy: -51.312
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: 9
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -531.529039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.529039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.802638 (E_RNA)
where:
Base-Base interactions energy: -385.221
where: short stacking energy: -154.800
Base-Backbone interact. energy: -0.002
local terms energy: -146.579520
where:
bonds (distance) C4'-P energy: -22.358
bonds (distance) P-C4' energy: -22.811
flat angles C4'-P-C4' energy: -31.998
flat angles P-C4'-P energy: -21.427
tors. eta vs tors. theta energy: -47.985
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -521.832070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.832070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.310673 (E_RNA)
where:
Base-Base interactions energy: -378.468
where: short stacking energy: -152.248
Base-Backbone interact. energy: 0.734
local terms energy: -145.716188
where:
bonds (distance) C4'-P energy: -27.033
bonds (distance) P-C4' energy: -27.116
flat angles C4'-P-C4' energy: -26.540
flat angles P-C4'-P energy: -20.585
tors. eta vs tors. theta energy: -44.441
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -512.666566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.666566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.893562 (E_RNA)
where:
Base-Base interactions energy: -367.329
where: short stacking energy: -140.626
Base-Backbone interact. energy: -0.247
local terms energy: -145.317444
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -27.294
flat angles C4'-P-C4' energy: -21.275
flat angles P-C4'-P energy: -23.129
tors. eta vs tors. theta energy: -45.981
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: 9, replica: 6
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -454.529461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.529461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.355994 (E_RNA)
where:
Base-Base interactions energy: -343.819
where: short stacking energy: -122.214
Base-Backbone interact. energy: -1.126
local terms energy: -113.410781
where:
bonds (distance) C4'-P energy: -14.472
bonds (distance) P-C4' energy: -23.490
flat angles C4'-P-C4' energy: -22.758
flat angles P-C4'-P energy: -20.361
tors. eta vs tors. theta energy: -32.329
Dist. restrs. and SS energy: 3.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -430.105502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.105502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.730359 (E_RNA)
where:
Base-Base interactions energy: -304.726
where: short stacking energy: -115.993
Base-Backbone interact. energy: 0.132
local terms energy: -129.136143
where:
bonds (distance) C4'-P energy: -29.621
bonds (distance) P-C4' energy: -25.475
flat angles C4'-P-C4' energy: -23.106
flat angles P-C4'-P energy: -13.240
tors. eta vs tors. theta energy: -37.694
Dist. restrs. and SS energy: 3.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -569.752458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.752458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.981790 (E_RNA)
where:
Base-Base interactions energy: -412.594
where: short stacking energy: -166.931
Base-Backbone interact. energy: -0.849
local terms energy: -157.810231
where:
bonds (distance) C4'-P energy: -25.151
bonds (distance) P-C4' energy: -28.550
flat angles C4'-P-C4' energy: -30.834
flat angles P-C4'-P energy: -24.115
tors. eta vs tors. theta energy: -49.160
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -564.064100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.064100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.972304 (E_RNA)
where:
Base-Base interactions energy: -399.660
where: short stacking energy: -157.347
Base-Backbone interact. energy: -0.126
local terms energy: -167.688326
where:
bonds (distance) C4'-P energy: -31.393
bonds (distance) P-C4' energy: -33.181
flat angles C4'-P-C4' energy: -31.853
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -47.074
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.503 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -565.429309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.429309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.721219 (E_RNA)
where:
Base-Base interactions energy: -399.138
where: short stacking energy: -154.950
Base-Backbone interact. energy: -0.005
local terms energy: -166.773654
where:
bonds (distance) C4'-P energy: -30.032
bonds (distance) P-C4' energy: -30.712
flat angles C4'-P-C4' energy: -31.808
flat angles P-C4'-P energy: -23.543
tors. eta vs tors. theta energy: -50.678
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -540.867362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.867362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.454633 (E_RNA)
where:
Base-Base interactions energy: -390.535
where: short stacking energy: -154.244
Base-Backbone interact. energy: -0.099
local terms energy: -150.820174
where:
bonds (distance) C4'-P energy: -25.683
bonds (distance) P-C4' energy: -24.095
flat angles C4'-P-C4' energy: -32.866
flat angles P-C4'-P energy: -24.799
tors. eta vs tors. theta energy: -43.378
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: 5, replica: 1
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -545.383838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.383838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.975361 (E_RNA)
where:
Base-Base interactions energy: -397.282
where: short stacking energy: -157.049
Base-Backbone interact. energy: -0.122
local terms energy: -148.571440
where:
bonds (distance) C4'-P energy: -21.383
bonds (distance) P-C4' energy: -23.145
flat angles C4'-P-C4' energy: -30.178
flat angles P-C4'-P energy: -25.294
tors. eta vs tors. theta energy: -48.571
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -532.074338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.074338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.285221 (E_RNA)
where:
Base-Base interactions energy: -387.920
where: short stacking energy: -149.668
Base-Backbone interact. energy: -0.334
local terms energy: -144.307755
where:
bonds (distance) C4'-P energy: -25.813
bonds (distance) P-C4' energy: -24.592
flat angles C4'-P-C4' energy: -26.065
flat angles P-C4'-P energy: -23.813
tors. eta vs tors. theta energy: -44.026
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -509.166021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.166021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.325436 (E_RNA)
where:
Base-Base interactions energy: -379.389
where: short stacking energy: -149.508
Base-Backbone interact. energy: -0.042
local terms energy: -129.895060
where:
bonds (distance) C4'-P energy: -23.526
bonds (distance) P-C4' energy: -20.544
flat angles C4'-P-C4' energy: -24.864
flat angles P-C4'-P energy: -19.081
tors. eta vs tors. theta energy: -41.879
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: 2
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -512.452507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.452507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.740714 (E_RNA)
where:
Base-Base interactions energy: -373.711
where: short stacking energy: -149.820
Base-Backbone interact. energy: -0.212
local terms energy: -138.817483
where:
bonds (distance) C4'-P energy: -24.318
bonds (distance) P-C4' energy: -19.288
flat angles C4'-P-C4' energy: -28.940
flat angles P-C4'-P energy: -20.144
tors. eta vs tors. theta energy: -46.128
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -420.476779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.476779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.888948 (E_RNA)
where:
Base-Base interactions energy: -301.355
where: short stacking energy: -103.897
Base-Backbone interact. energy: 0.133
local terms energy: -121.667014
where:
bonds (distance) C4'-P energy: -29.302
bonds (distance) P-C4' energy: -17.778
flat angles C4'-P-C4' energy: -22.277
flat angles P-C4'-P energy: -17.250
tors. eta vs tors. theta energy: -35.060
Dist. restrs. and SS energy: 2.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -439.721489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.721489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.424551 (E_RNA)
where:
Base-Base interactions energy: -337.267
where: short stacking energy: -124.756
Base-Backbone interact. energy: 1.358
local terms energy: -112.515255
where:
bonds (distance) C4'-P energy: -13.667
bonds (distance) P-C4' energy: -24.406
flat angles C4'-P-C4' energy: -25.099
flat angles P-C4'-P energy: -14.092
tors. eta vs tors. theta energy: -35.251
Dist. restrs. and SS energy: 8.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -571.791273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.791273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.935577 (E_RNA)
where:
Base-Base interactions energy: -408.702
where: short stacking energy: -166.177
Base-Backbone interact. energy: -0.049
local terms energy: -163.185508
where:
bonds (distance) C4'-P energy: -26.641
bonds (distance) P-C4' energy: -24.744
flat angles C4'-P-C4' energy: -33.970
flat angles P-C4'-P energy: -28.462
tors. eta vs tors. theta energy: -49.368
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: 157
Temperature: 0.950000
Total energy: -559.987585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.987585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.081510 (E_RNA)
where:
Base-Base interactions energy: -405.807
where: short stacking energy: -163.332
Base-Backbone interact. energy: -0.001
local terms energy: -154.529453
where:
bonds (distance) C4'-P energy: -25.818
bonds (distance) P-C4' energy: -23.970
flat angles C4'-P-C4' energy: -30.215
flat angles P-C4'-P energy: -25.906
tors. eta vs tors. theta energy: -48.621
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -557.173906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.173906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.252032 (E_RNA)
where:
Base-Base interactions energy: -396.723
where: short stacking energy: -159.903
Base-Backbone interact. energy: -0.001
local terms energy: -160.812926
where:
bonds (distance) C4'-P energy: -24.359
bonds (distance) P-C4' energy: -29.227
flat angles C4'-P-C4' energy: -32.754
flat angles P-C4'-P energy: -25.800
tors. eta vs tors. theta energy: -48.673
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -552.967844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.967844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.409461 (E_RNA)
where:
Base-Base interactions energy: -390.123
where: short stacking energy: -159.046
Base-Backbone interact. energy: -0.047
local terms energy: -163.990683
where:
bonds (distance) C4'-P energy: -29.358
bonds (distance) P-C4' energy: -33.663
flat angles C4'-P-C4' energy: -31.553
flat angles P-C4'-P energy: -21.718
tors. eta vs tors. theta energy: -47.698
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -537.454742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.454742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.654770 (E_RNA)
where:
Base-Base interactions energy: -390.626
where: short stacking energy: -145.046
Base-Backbone interact. energy: -0.006
local terms energy: -147.022788
where:
bonds (distance) C4'-P energy: -23.542
bonds (distance) P-C4' energy: -27.208
flat angles C4'-P-C4' energy: -27.534
flat angles P-C4'-P energy: -21.157
tors. eta vs tors. theta energy: -47.582
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -534.316776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.316776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.585717 (E_RNA)
where:
Base-Base interactions energy: -393.849
where: short stacking energy: -159.056
Base-Backbone interact. energy: -0.011
local terms energy: -140.725844
where:
bonds (distance) C4'-P energy: -20.526
bonds (distance) P-C4' energy: -27.611
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -15.482
tors. eta vs tors. theta energy: -47.721
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: 3
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -517.256452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.256452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.668137 (E_RNA)
where:
Base-Base interactions energy: -380.789
where: short stacking energy: -149.245
Base-Backbone interact. energy: 1.133
local terms energy: -138.011823
where:
bonds (distance) C4'-P energy: -20.729
bonds (distance) P-C4' energy: -26.015
flat angles C4'-P-C4' energy: -27.984
flat angles P-C4'-P energy: -19.166
tors. eta vs tors. theta energy: -44.119
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: 8, replica: 2
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -517.555320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.555320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.126613 (E_RNA)
where:
Base-Base interactions energy: -380.502
where: short stacking energy: -149.928
Base-Backbone interact. energy: -0.588
local terms energy: -137.037013
where:
bonds (distance) C4'-P energy: -26.557
bonds (distance) P-C4' energy: -16.800
flat angles C4'-P-C4' energy: -27.972
flat angles P-C4'-P energy: -23.772
tors. eta vs tors. theta energy: -41.936
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: 8
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -418.429184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.429184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.859431 (E_RNA)
where:
Base-Base interactions energy: -310.107
where: short stacking energy: -115.280
Base-Backbone interact. energy: -0.288
local terms energy: -116.464493
where:
bonds (distance) C4'-P energy: -26.450
bonds (distance) P-C4' energy: -23.378
flat angles C4'-P-C4' energy: -20.269
flat angles P-C4'-P energy: -15.735
tors. eta vs tors. theta energy: -30.632
Dist. restrs. and SS energy: 8.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -456.124262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.124262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.540041 (E_RNA)
where:
Base-Base interactions energy: -347.836
where: short stacking energy: -126.975
Base-Backbone interact. energy: -0.606
local terms energy: -114.097265
where:
bonds (distance) C4'-P energy: -19.904
bonds (distance) P-C4' energy: -20.111
flat angles C4'-P-C4' energy: -23.765
flat angles P-C4'-P energy: -11.607
tors. eta vs tors. theta energy: -38.710
Dist. restrs. and SS energy: 6.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -562.513112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.513112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.745941 (E_RNA)
where:
Base-Base interactions energy: -400.287
where: short stacking energy: -157.607
Base-Backbone interact. energy: -0.067
local terms energy: -162.391843
where:
bonds (distance) C4'-P energy: -27.807
bonds (distance) P-C4' energy: -30.404
flat angles C4'-P-C4' energy: -33.930
flat angles P-C4'-P energy: -23.651
tors. eta vs tors. theta energy: -46.600
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -565.817853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.817853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.237301 (E_RNA)
where:
Base-Base interactions energy: -403.896
where: short stacking energy: -165.258
Base-Backbone interact. energy: -0.122
local terms energy: -162.219100
where:
bonds (distance) C4'-P energy: -30.801
bonds (distance) P-C4' energy: -31.547
flat angles C4'-P-C4' energy: -28.913
flat angles P-C4'-P energy: -21.320
tors. eta vs tors. theta energy: -49.639
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: 3, replica: 1
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -557.681149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.681149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.847693 (E_RNA)
where:
Base-Base interactions energy: -405.883
where: short stacking energy: -159.312
Base-Backbone interact. energy: -0.172
local terms energy: -151.792398
where:
bonds (distance) C4'-P energy: -28.715
bonds (distance) P-C4' energy: -23.005
flat angles C4'-P-C4' energy: -31.352
flat angles P-C4'-P energy: -23.427
tors. eta vs tors. theta energy: -45.293
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -559.309640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.309640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.982923 (E_RNA)
where:
Base-Base interactions energy: -402.448
where: short stacking energy: -160.593
Base-Backbone interact. energy: -0.003
local terms energy: -158.320062
where:
bonds (distance) C4'-P energy: -20.319
bonds (distance) P-C4' energy: -30.059
flat angles C4'-P-C4' energy: -33.186
flat angles P-C4'-P energy: -25.462
tors. eta vs tors. theta energy: -49.294
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -542.643084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.643084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.988570 (E_RNA)
where:
Base-Base interactions energy: -390.529
where: short stacking energy: -152.154
Base-Backbone interact. energy: -0.242
local terms energy: -152.217386
where:
bonds (distance) C4'-P energy: -26.955
bonds (distance) P-C4' energy: -22.567
flat angles C4'-P-C4' energy: -32.757
flat angles P-C4'-P energy: -20.778
tors. eta vs tors. theta energy: -49.160
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: 10
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -530.522716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.522716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.780312 (E_RNA)
where:
Base-Base interactions energy: -389.473
where: short stacking energy: -153.547
Base-Backbone interact. energy: -0.004
local terms energy: -141.302932
where:
bonds (distance) C4'-P energy: -25.133
bonds (distance) P-C4' energy: -22.930
flat angles C4'-P-C4' energy: -26.995
flat angles P-C4'-P energy: -18.745
tors. eta vs tors. theta energy: -47.500
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: 2
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -512.761187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.761187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.266996 (E_RNA)
where:
Base-Base interactions energy: -378.453
where: short stacking energy: -147.506
Base-Backbone interact. energy: -0.013
local terms energy: -134.801486
where:
bonds (distance) C4'-P energy: -16.079
bonds (distance) P-C4' energy: -25.597
flat angles C4'-P-C4' energy: -27.363
flat angles P-C4'-P energy: -21.492
tors. eta vs tors. theta energy: -44.270
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: 8, replica: 3
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -518.772309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.772309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.954291 (E_RNA)
where:
Base-Base interactions energy: -372.996
where: short stacking energy: -142.671
Base-Backbone interact. energy: -0.227
local terms energy: -146.731421
where:
bonds (distance) C4'-P energy: -25.387
bonds (distance) P-C4' energy: -25.839
flat angles C4'-P-C4' energy: -32.499
flat angles P-C4'-P energy: -20.536
tors. eta vs tors. theta energy: -42.471
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -456.292815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.292815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.539509 (E_RNA)
where:
Base-Base interactions energy: -343.757
where: short stacking energy: -125.440
Base-Backbone interact. energy: -0.872
local terms energy: -112.911370
where:
bonds (distance) C4'-P energy: -19.788
bonds (distance) P-C4' energy: -23.952
flat angles C4'-P-C4' energy: -23.691
flat angles P-C4'-P energy: -12.053
tors. eta vs tors. theta energy: -33.428
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -418.881287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.881287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.787630 (E_RNA)
where:
Base-Base interactions energy: -304.033
where: short stacking energy: -107.113
Base-Backbone interact. energy: -1.199
local terms energy: -118.627341
where:
bonds (distance) C4'-P energy: -22.174
bonds (distance) P-C4' energy: -27.740
flat angles C4'-P-C4' energy: -24.271
flat angles P-C4'-P energy: -15.087
tors. eta vs tors. theta energy: -29.356
Dist. restrs. and SS energy: 4.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -571.824457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.824457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.902060 (E_RNA)
where:
Base-Base interactions energy: -406.112
where: short stacking energy: -158.701
Base-Backbone interact. energy: -0.003
local terms energy: -167.605198
where:
bonds (distance) C4'-P energy: -27.274
bonds (distance) P-C4' energy: -32.965
flat angles C4'-P-C4' energy: -31.781
flat angles P-C4'-P energy: -27.383
tors. eta vs tors. theta energy: -48.203
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -563.250621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.250621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.553999 (E_RNA)
where:
Base-Base interactions energy: -403.686
where: short stacking energy: -167.876
Base-Backbone interact. energy: -0.002
local terms energy: -160.817710
where:
bonds (distance) C4'-P energy: -29.144
bonds (distance) P-C4' energy: -28.350
flat angles C4'-P-C4' energy: -32.755
flat angles P-C4'-P energy: -22.077
tors. eta vs tors. theta energy: -48.492
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -560.885751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.885751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.974967 (E_RNA)
where:
Base-Base interactions energy: -394.298
where: short stacking energy: -149.079
Base-Backbone interact. energy: -0.077
local terms energy: -166.600110
where:
bonds (distance) C4'-P energy: -29.934
bonds (distance) P-C4' energy: -29.232
flat angles C4'-P-C4' energy: -35.421
flat angles P-C4'-P energy: -23.841
tors. eta vs tors. theta energy: -48.174
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: 9
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -554.233617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.233617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.328471 (E_RNA)
where:
Base-Base interactions energy: -399.022
where: short stacking energy: -155.805
Base-Backbone interact. energy: -0.004
local terms energy: -155.302168
where:
bonds (distance) C4'-P energy: -30.022
bonds (distance) P-C4' energy: -21.071
flat angles C4'-P-C4' energy: -31.183
flat angles P-C4'-P energy: -23.719
tors. eta vs tors. theta energy: -49.308
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -555.061564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.061564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.264905 (E_RNA)
where:
Base-Base interactions energy: -400.594
where: short stacking energy: -160.922
Base-Backbone interact. energy: -0.002
local terms energy: -155.026200
where:
bonds (distance) C4'-P energy: -21.135
bonds (distance) P-C4' energy: -28.923
flat angles C4'-P-C4' energy: -30.826
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -51.229
Dist. restrs. and SS energy: 0.203 (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: 159
Temperature: 1.150000
Total energy: -545.613925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.613925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.721597 (E_RNA)
where:
Base-Base interactions energy: -392.613
where: short stacking energy: -157.684
Base-Backbone interact. energy: -0.120
local terms energy: -152.988665
where:
bonds (distance) C4'-P energy: -25.626
bonds (distance) P-C4' energy: -23.175
flat angles C4'-P-C4' energy: -30.722
flat angles P-C4'-P energy: -23.565
tors. eta vs tors. theta energy: -49.900
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: 7, replica: 2
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -540.625187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.625187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.716032 (E_RNA)
where:
Base-Base interactions energy: -392.857
where: short stacking energy: -156.444
Base-Backbone interact. energy: -0.422
local terms energy: -147.436759
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -28.829
flat angles C4'-P-C4' energy: -29.706
flat angles P-C4'-P energy: -17.385
tors. eta vs tors. theta energy: -48.297
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: 8, replica: 6
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -447.050828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.050828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.082576 (E_RNA)
where:
Base-Base interactions energy: -331.538
where: short stacking energy: -125.445
Base-Backbone interact. energy: 2.260
local terms energy: -119.804058
where:
bonds (distance) C4'-P energy: -20.391
bonds (distance) P-C4' energy: -27.635
flat angles C4'-P-C4' energy: -26.692
flat angles P-C4'-P energy: -16.251
tors. eta vs tors. theta energy: -28.836
Dist. restrs. and SS energy: 2.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -507.341018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.341018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.896551 (E_RNA)
where:
Base-Base interactions energy: -377.398
where: short stacking energy: -147.427
Base-Backbone interact. energy: -0.338
local terms energy: -130.210575
where:
bonds (distance) C4'-P energy: -24.649
bonds (distance) P-C4' energy: -17.737
flat angles C4'-P-C4' energy: -26.444
flat angles P-C4'-P energy: -16.582
tors. eta vs tors. theta energy: -44.797
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -373.363978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.363978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.549055 (E_RNA)
where:
Base-Base interactions energy: -264.455
where: short stacking energy: -102.161
Base-Backbone interact. energy: -0.700
local terms energy: -118.394823
where:
bonds (distance) C4'-P energy: -28.662
bonds (distance) P-C4' energy: -14.156
flat angles C4'-P-C4' energy: -26.156
flat angles P-C4'-P energy: -17.806
tors. eta vs tors. theta energy: -31.614
Dist. restrs. and SS energy: 10.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -568.309971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.309971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.567301 (E_RNA)
where:
Base-Base interactions energy: -402.594
where: short stacking energy: -156.578
Base-Backbone interact. energy: -0.502
local terms energy: -165.471503
where:
bonds (distance) C4'-P energy: -28.083
bonds (distance) P-C4' energy: -29.685
flat angles C4'-P-C4' energy: -34.537
flat angles P-C4'-P energy: -25.705
tors. eta vs tors. theta energy: -47.462
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: 1
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -563.206060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.206060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.539691 (E_RNA)
where:
Base-Base interactions energy: -402.429
where: short stacking energy: -160.086
Base-Backbone interact. energy: -0.002
local terms energy: -161.108228
where:
bonds (distance) C4'-P energy: -26.916
bonds (distance) P-C4' energy: -26.372
flat angles C4'-P-C4' energy: -32.637
flat angles P-C4'-P energy: -24.446
tors. eta vs tors. theta energy: -50.738
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: 3, replica: 7
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -558.621932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.621932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.907532 (E_RNA)
where:
Base-Base interactions energy: -398.091
where: short stacking energy: -166.318
Base-Backbone interact. energy: -0.004
local terms energy: -161.812821
where:
bonds (distance) C4'-P energy: -29.767
bonds (distance) P-C4' energy: -24.215
flat angles C4'-P-C4' energy: -31.318
flat angles P-C4'-P energy: -25.354
tors. eta vs tors. theta energy: -51.159
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: 4, replica: 9
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -555.528836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.528836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.854545 (E_RNA)
where:
Base-Base interactions energy: -404.498
where: short stacking energy: -161.275
Base-Backbone interact. energy: 1.198
local terms energy: -152.554803
where:
bonds (distance) C4'-P energy: -25.945
bonds (distance) P-C4' energy: -26.279
flat angles C4'-P-C4' energy: -28.138
flat angles P-C4'-P energy: -23.226
tors. eta vs tors. theta energy: -48.967
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -563.614548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.614548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.285945 (E_RNA)
where:
Base-Base interactions energy: -406.763
where: short stacking energy: -165.306
Base-Backbone interact. energy: -0.245
local terms energy: -157.277643
where:
bonds (distance) C4'-P energy: -26.031
bonds (distance) P-C4' energy: -23.347
flat angles C4'-P-C4' energy: -33.792
flat angles P-C4'-P energy: -25.405
tors. eta vs tors. theta energy: -48.703
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: 6, replica: 4
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -534.932880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.932880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.110093 (E_RNA)
where:
Base-Base interactions energy: -385.363
where: short stacking energy: -152.740
Base-Backbone interact. energy: -0.074
local terms energy: -149.673244
where:
bonds (distance) C4'-P energy: -25.254
bonds (distance) P-C4' energy: -27.453
flat angles C4'-P-C4' energy: -30.379
flat angles P-C4'-P energy: -19.293
tors. eta vs tors. theta energy: -47.294
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: 7, replica: 2
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -526.758586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.758586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.100699 (E_RNA)
where:
Base-Base interactions energy: -372.287
where: short stacking energy: -144.078
Base-Backbone interact. energy: -0.293
local terms energy: -154.520606
where:
bonds (distance) C4'-P energy: -26.002
bonds (distance) P-C4' energy: -28.799
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -23.908
tors. eta vs tors. theta energy: -45.224
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: 6
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -456.161875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.161875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.690440 (E_RNA)
where:
Base-Base interactions energy: -332.797
where: short stacking energy: -125.473
Base-Backbone interact. energy: 1.211
local terms energy: -129.591775
where:
bonds (distance) C4'-P energy: -24.219
bonds (distance) P-C4' energy: -25.688
flat angles C4'-P-C4' energy: -23.199
flat angles P-C4'-P energy: -21.186
tors. eta vs tors. theta energy: -35.300
Dist. restrs. and SS energy: 4.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -502.202400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.202400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.698173 (E_RNA)
where:
Base-Base interactions energy: -370.022
where: short stacking energy: -139.724
Base-Backbone interact. energy: 0.004
local terms energy: -132.680500
where:
bonds (distance) C4'-P energy: -16.701
bonds (distance) P-C4' energy: -27.008
flat angles C4'-P-C4' energy: -27.488
flat angles P-C4'-P energy: -19.590
tors. eta vs tors. theta energy: -41.894
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: 160
Temperature: 1.350000
Total energy: -391.120759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.120759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.205946 (E_RNA)
where:
Base-Base interactions energy: -268.746
where: short stacking energy: -112.744
Base-Backbone interact. energy: -0.310
local terms energy: -127.149874
where:
bonds (distance) C4'-P energy: -29.343
bonds (distance) P-C4' energy: -24.726
flat angles C4'-P-C4' energy: -23.620
flat angles P-C4'-P energy: -17.384
tors. eta vs tors. theta energy: -32.076
Dist. restrs. and SS energy: 5.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -568.454354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.454354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.768990 (E_RNA)
where:
Base-Base interactions energy: -407.361
where: short stacking energy: -165.530
Base-Backbone interact. energy: -0.004
local terms energy: -162.045008
where:
bonds (distance) C4'-P energy: -26.772
bonds (distance) P-C4' energy: -32.736
flat angles C4'-P-C4' energy: -32.816
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -46.819
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -568.011944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.011944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.216415 (E_RNA)
where:
Base-Base interactions energy: -401.590
where: short stacking energy: -165.479
Base-Backbone interact. energy: -0.019
local terms energy: -166.607519
where:
bonds (distance) C4'-P energy: -27.777
bonds (distance) P-C4' energy: -28.953
flat angles C4'-P-C4' energy: -34.437
flat angles P-C4'-P energy: -24.460
tors. eta vs tors. theta energy: -50.980
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -565.349765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.349765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.792354 (E_RNA)
where:
Base-Base interactions energy: -401.117
where: short stacking energy: -157.841
Base-Backbone interact. energy: -0.004
local terms energy: -164.671789
where:
bonds (distance) C4'-P energy: -25.729
bonds (distance) P-C4' energy: -31.890
flat angles C4'-P-C4' energy: -35.582
flat angles P-C4'-P energy: -22.876
tors. eta vs tors. theta energy: -48.595
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -551.253277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.253277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.577392 (E_RNA)
where:
Base-Base interactions energy: -393.482
where: short stacking energy: -157.768
Base-Backbone interact. energy: -0.043
local terms energy: -158.052295
where:
bonds (distance) C4'-P energy: -21.743
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -32.043
flat angles P-C4'-P energy: -24.753
tors. eta vs tors. theta energy: -48.370
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: 9
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -547.892184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.892184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.963457 (E_RNA)
where:
Base-Base interactions energy: -390.826
where: short stacking energy: -155.928
Base-Backbone interact. energy: -0.002
local terms energy: -158.136200
where:
bonds (distance) C4'-P energy: -23.178
bonds (distance) P-C4' energy: -28.685
flat angles C4'-P-C4' energy: -35.398
flat angles P-C4'-P energy: -22.722
tors. eta vs tors. theta energy: -48.153
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -531.664619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.664619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.927494 (E_RNA)
where:
Base-Base interactions energy: -384.894
where: short stacking energy: -155.361
Base-Backbone interact. energy: -0.208
local terms energy: -146.824807
where:
bonds (distance) C4'-P energy: -16.786
bonds (distance) P-C4' energy: -24.346
flat angles C4'-P-C4' energy: -31.273
flat angles P-C4'-P energy: -24.796
tors. eta vs tors. theta energy: -49.624
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: 161
Temperature: 1.200000
Total energy: -529.642421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.642421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.272585 (E_RNA)
where:
Base-Base interactions energy: -390.286
where: short stacking energy: -151.848
Base-Backbone interact. energy: -0.001
local terms energy: -139.985606
where:
bonds (distance) C4'-P energy: -22.153
bonds (distance) P-C4' energy: -28.895
flat angles C4'-P-C4' energy: -24.791
flat angles P-C4'-P energy: -19.591
tors. eta vs tors. theta energy: -44.556
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -510.632476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.632476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.147005 (E_RNA)
where:
Base-Base interactions energy: -374.379
where: short stacking energy: -146.099
Base-Backbone interact. energy: -0.017
local terms energy: -136.787242
where:
bonds (distance) C4'-P energy: -25.217
bonds (distance) P-C4' energy: -28.447
flat angles C4'-P-C4' energy: -23.364
flat angles P-C4'-P energy: -14.788
tors. eta vs tors. theta energy: -44.972
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -461.084847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.084847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.459593 (E_RNA)
where:
Base-Base interactions energy: -347.679
where: short stacking energy: -129.278
Base-Backbone interact. energy: -0.833
local terms energy: -118.026243
where:
bonds (distance) C4'-P energy: -27.508
bonds (distance) P-C4' energy: -15.607
flat angles C4'-P-C4' energy: -26.714
flat angles P-C4'-P energy: -15.686
tors. eta vs tors. theta energy: -32.511
Dist. restrs. and SS energy: 3.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.079 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -410.062361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.062361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.104024 (E_RNA)
where:
Base-Base interactions energy: -301.192
where: short stacking energy: -114.914
Base-Backbone interact. energy: -0.176
local terms energy: -116.735964
where:
bonds (distance) C4'-P energy: -18.827
bonds (distance) P-C4' energy: -14.315
flat angles C4'-P-C4' energy: -26.623
flat angles P-C4'-P energy: -21.444
tors. eta vs tors. theta energy: -35.527
Dist. restrs. and SS energy: 8.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -571.378541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.378541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.485281 (E_RNA)
where:
Base-Base interactions energy: -417.334
where: short stacking energy: -170.655
Base-Backbone interact. energy: -0.002
local terms energy: -159.202305
where:
bonds (distance) C4'-P energy: -24.711
bonds (distance) P-C4' energy: -23.843
flat angles C4'-P-C4' energy: -31.587
flat angles P-C4'-P energy: -27.322
tors. eta vs tors. theta energy: -51.739
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.053 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -574.918733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.918733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.313130 (E_RNA)
where:
Base-Base interactions energy: -413.555
where: short stacking energy: -164.785
Base-Backbone interact. energy: -0.029
local terms energy: -161.729780
where:
bonds (distance) C4'-P energy: -23.609
bonds (distance) P-C4' energy: -31.013
flat angles C4'-P-C4' energy: -32.573
flat angles P-C4'-P energy: -24.353
tors. eta vs tors. theta energy: -50.182
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -565.108791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.108791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.333836 (E_RNA)
where:
Base-Base interactions energy: -398.821
where: short stacking energy: -156.859
Base-Backbone interact. energy: -0.001
local terms energy: -166.512246
where:
bonds (distance) C4'-P energy: -26.739
bonds (distance) P-C4' energy: -32.072
flat angles C4'-P-C4' energy: -33.081
flat angles P-C4'-P energy: -23.627
tors. eta vs tors. theta energy: -50.994
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: 162
Temperature: 1.050000
Total energy: -543.812834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.812834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.202504 (E_RNA)
where:
Base-Base interactions energy: -396.866
where: short stacking energy: -158.531
Base-Backbone interact. energy: -0.650
local terms energy: -150.061956
where:
bonds (distance) C4'-P energy: -19.287
bonds (distance) P-C4' energy: -29.023
flat angles C4'-P-C4' energy: -31.864
flat angles P-C4'-P energy: -21.454
tors. eta vs tors. theta energy: -48.433
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.376 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -555.896720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.896720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.236557 (E_RNA)
where:
Base-Base interactions energy: -410.327
where: short stacking energy: -167.421
Base-Backbone interact. energy: -0.170
local terms energy: -145.739739
where:
bonds (distance) C4'-P energy: -21.713
bonds (distance) P-C4' energy: -21.550
flat angles C4'-P-C4' energy: -28.386
flat angles P-C4'-P energy: -23.953
tors. eta vs tors. theta energy: -50.138
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: 162
Temperature: 1.150000
Total energy: -531.699203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.699203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.922880 (E_RNA)
where:
Base-Base interactions energy: -395.365
where: short stacking energy: -156.113
Base-Backbone interact. energy: -0.008
local terms energy: -136.549619
where:
bonds (distance) C4'-P energy: -19.859
bonds (distance) P-C4' energy: -24.468
flat angles C4'-P-C4' energy: -25.800
flat angles P-C4'-P energy: -18.682
tors. eta vs tors. theta energy: -47.741
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: 4
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -536.972417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.972417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.398697 (E_RNA)
where:
Base-Base interactions energy: -386.424
where: short stacking energy: -146.903
Base-Backbone interact. energy: -0.002
local terms energy: -150.972903
where:
bonds (distance) C4'-P energy: -28.359
bonds (distance) P-C4' energy: -23.328
flat angles C4'-P-C4' energy: -28.954
flat angles P-C4'-P energy: -22.155
tors. eta vs tors. theta energy: -48.177
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -528.030655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.030655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.608126 (E_RNA)
where:
Base-Base interactions energy: -393.993
where: short stacking energy: -150.931
Base-Backbone interact. energy: 0.535
local terms energy: -135.150046
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -13.815
flat angles C4'-P-C4' energy: -30.316
flat angles P-C4'-P energy: -22.134
tors. eta vs tors. theta energy: -43.768
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: 9, replica: 6
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -468.235945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.235945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.444168 (E_RNA)
where:
Base-Base interactions energy: -360.668
where: short stacking energy: -128.382
Base-Backbone interact. energy: -1.463
local terms energy: -106.313044
where:
bonds (distance) C4'-P energy: -14.701
bonds (distance) P-C4' energy: -24.035
flat angles C4'-P-C4' energy: -22.849
flat angles P-C4'-P energy: -12.865
tors. eta vs tors. theta energy: -31.863
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: 10, replica: 8
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -475.998083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.998083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.274347 (E_RNA)
where:
Base-Base interactions energy: -347.071
where: short stacking energy: -119.877
Base-Backbone interact. energy: -0.037
local terms energy: -130.166200
where:
bonds (distance) C4'-P energy: -25.295
bonds (distance) P-C4' energy: -19.138
flat angles C4'-P-C4' energy: -27.542
flat angles P-C4'-P energy: -18.265
tors. eta vs tors. theta energy: -39.926
Dist. restrs. and SS energy: 1.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -563.388875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.388875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.716663 (E_RNA)
where:
Base-Base interactions energy: -411.601
where: short stacking energy: -168.074
Base-Backbone interact. energy: -0.142
local terms energy: -154.181374
where:
bonds (distance) C4'-P energy: -24.213
bonds (distance) P-C4' energy: -28.897
flat angles C4'-P-C4' energy: -30.256
flat angles P-C4'-P energy: -21.723
tors. eta vs tors. theta energy: -49.092
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.208 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -564.537045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.537045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.770168 (E_RNA)
where:
Base-Base interactions energy: -416.635
where: short stacking energy: -166.375
Base-Backbone interact. energy: -0.001
local terms energy: -149.361024
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -20.420
flat angles C4'-P-C4' energy: -28.929
flat angles P-C4'-P energy: -24.294
tors. eta vs tors. theta energy: -50.770
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -562.545114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.545114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.674892 (E_RNA)
where:
Base-Base interactions energy: -409.665
where: short stacking energy: -164.773
Base-Backbone interact. energy: -0.003
local terms energy: -153.007656
where:
bonds (distance) C4'-P energy: -17.868
bonds (distance) P-C4' energy: -27.341
flat angles C4'-P-C4' energy: -34.364
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -49.461
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: 1
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -546.804637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.804637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.013600 (E_RNA)
where:
Base-Base interactions energy: -392.490
where: short stacking energy: -155.738
Base-Backbone interact. energy: -0.004
local terms energy: -154.519402
where:
bonds (distance) C4'-P energy: -25.040
bonds (distance) P-C4' energy: -26.734
flat angles C4'-P-C4' energy: -29.958
flat angles P-C4'-P energy: -26.716
tors. eta vs tors. theta energy: -46.070
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: 9
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -524.066093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.066093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.100438 (E_RNA)
where:
Base-Base interactions energy: -380.545
where: short stacking energy: -148.862
Base-Backbone interact. energy: -0.159
local terms energy: -144.396118
where:
bonds (distance) C4'-P energy: -19.720
bonds (distance) P-C4' energy: -26.786
flat angles C4'-P-C4' energy: -30.638
flat angles P-C4'-P energy: -23.841
tors. eta vs tors. theta energy: -43.411
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -539.200077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.200077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.303749 (E_RNA)
where:
Base-Base interactions energy: -387.702
where: short stacking energy: -151.046
Base-Backbone interact. energy: -0.028
local terms energy: -151.574421
where:
bonds (distance) C4'-P energy: -28.203
bonds (distance) P-C4' energy: -24.037
flat angles C4'-P-C4' energy: -33.361
flat angles P-C4'-P energy: -18.515
tors. eta vs tors. theta energy: -47.459
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: 4
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -528.452536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.452536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.104618 (E_RNA)
where:
Base-Base interactions energy: -376.402
where: short stacking energy: -152.576
Base-Backbone interact. energy: -0.002
local terms energy: -153.354601
where:
bonds (distance) C4'-P energy: -24.110
bonds (distance) P-C4' energy: -24.737
flat angles C4'-P-C4' energy: -33.414
flat angles P-C4'-P energy: -24.977
tors. eta vs tors. theta energy: -46.116
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -515.143442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.143442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.454261 (E_RNA)
where:
Base-Base interactions energy: -370.204
where: short stacking energy: -146.568
Base-Backbone interact. energy: -0.405
local terms energy: -145.152447
where:
bonds (distance) C4'-P energy: -17.248
bonds (distance) P-C4' energy: -28.398
flat angles C4'-P-C4' energy: -35.428
flat angles P-C4'-P energy: -17.701
tors. eta vs tors. theta energy: -46.377
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -443.486708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.486708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.989306 (E_RNA)
where:
Base-Base interactions energy: -330.391
where: short stacking energy: -124.864
Base-Backbone interact. energy: 1.677
local terms energy: -118.276236
where:
bonds (distance) C4'-P energy: -21.545
bonds (distance) P-C4' energy: -16.806
flat angles C4'-P-C4' energy: -31.129
flat angles P-C4'-P energy: -15.167
tors. eta vs tors. theta energy: -33.629
Dist. restrs. and SS energy: 3.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -498.795130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.795130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.475839 (E_RNA)
where:
Base-Base interactions energy: -352.509
where: short stacking energy: -131.986
Base-Backbone interact. energy: -0.018
local terms energy: -146.949095
where:
bonds (distance) C4'-P energy: -23.075
bonds (distance) P-C4' energy: -29.680
flat angles C4'-P-C4' energy: -31.811
flat angles P-C4'-P energy: -22.735
tors. eta vs tors. theta energy: -39.648
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -579.971810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.971810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.079842 (E_RNA)
where:
Base-Base interactions energy: -418.634
where: short stacking energy: -172.502
Base-Backbone interact. energy: -0.050
local terms energy: -162.449455
where:
bonds (distance) C4'-P energy: -27.593
bonds (distance) P-C4' energy: -28.694
flat angles C4'-P-C4' energy: -32.645
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -48.891
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -573.483304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.483304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.765203 (E_RNA)
where:
Base-Base interactions energy: -406.858
where: short stacking energy: -156.961
Base-Backbone interact. energy: -0.002
local terms energy: -166.906008
where:
bonds (distance) C4'-P energy: -30.640
bonds (distance) P-C4' energy: -30.641
flat angles C4'-P-C4' energy: -33.790
flat angles P-C4'-P energy: -25.738
tors. eta vs tors. theta energy: -46.098
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -553.550398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.550398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.112820 (E_RNA)
where:
Base-Base interactions energy: -396.258
where: short stacking energy: -159.790
Base-Backbone interact. energy: -0.010
local terms energy: -157.845443
where:
bonds (distance) C4'-P energy: -28.271
bonds (distance) P-C4' energy: -28.662
flat angles C4'-P-C4' energy: -30.363
flat angles P-C4'-P energy: -22.238
tors. eta vs tors. theta energy: -48.311
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -553.523417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.523417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.629086 (E_RNA)
where:
Base-Base interactions energy: -404.427
where: short stacking energy: -166.781
Base-Backbone interact. energy: -0.426
local terms energy: -148.775960
where:
bonds (distance) C4'-P energy: -30.790
bonds (distance) P-C4' energy: -22.652
flat angles C4'-P-C4' energy: -31.767
flat angles P-C4'-P energy: -16.045
tors. eta vs tors. theta energy: -47.523
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: 5, replica: 2
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -534.093426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.093426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.517335 (E_RNA)
where:
Base-Base interactions energy: -386.647
where: short stacking energy: -146.606
Base-Backbone interact. energy: -0.002
local terms energy: -147.868488
where:
bonds (distance) C4'-P energy: -19.614
bonds (distance) P-C4' energy: -31.665
flat angles C4'-P-C4' energy: -29.048
flat angles P-C4'-P energy: -22.584
tors. eta vs tors. theta energy: -44.957
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: 6, replica: 9
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -526.691842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.691842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.248598 (E_RNA)
where:
Base-Base interactions energy: -370.376
where: short stacking energy: -142.622
Base-Backbone interact. energy: -0.000
local terms energy: -156.872761
where:
bonds (distance) C4'-P energy: -25.266
bonds (distance) P-C4' energy: -32.024
flat angles C4'-P-C4' energy: -33.491
flat angles P-C4'-P energy: -18.524
tors. eta vs tors. theta energy: -47.569
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: 7, replica: 3
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -529.936369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.936369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.707251 (E_RNA)
where:
Base-Base interactions energy: -381.120
where: short stacking energy: -147.750
Base-Backbone interact. energy: -0.007
local terms energy: -149.579426
where:
bonds (distance) C4'-P energy: -24.389
bonds (distance) P-C4' energy: -25.657
flat angles C4'-P-C4' energy: -26.462
flat angles P-C4'-P energy: -24.447
tors. eta vs tors. theta energy: -48.625
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -513.208556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.208556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.465732 (E_RNA)
where:
Base-Base interactions energy: -385.595
where: short stacking energy: -146.482
Base-Backbone interact. energy: -0.280
local terms energy: -127.591735
where:
bonds (distance) C4'-P energy: -19.223
bonds (distance) P-C4' energy: -11.934
flat angles C4'-P-C4' energy: -30.121
flat angles P-C4'-P energy: -19.633
tors. eta vs tors. theta energy: -46.682
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -522.780851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.780851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.039775 (E_RNA)
where:
Base-Base interactions energy: -376.476
where: short stacking energy: -143.771
Base-Backbone interact. energy: -0.297
local terms energy: -146.266807
where:
bonds (distance) C4'-P energy: -23.415
bonds (distance) P-C4' energy: -26.773
flat angles C4'-P-C4' energy: -28.357
flat angles P-C4'-P energy: -21.841
tors. eta vs tors. theta energy: -45.881
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: 6
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -446.557221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.557221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.698477 (E_RNA)
where:
Base-Base interactions energy: -333.980
where: short stacking energy: -131.534
Base-Backbone interact. energy: 1.360
local terms energy: -117.078389
where:
bonds (distance) C4'-P energy: -15.479
bonds (distance) P-C4' energy: -24.684
flat angles C4'-P-C4' energy: -27.349
flat angles P-C4'-P energy: -16.210
tors. eta vs tors. theta energy: -33.356
Dist. restrs. and SS energy: 3.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -569.045975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.045975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.401078 (E_RNA)
where:
Base-Base interactions energy: -409.504
where: short stacking energy: -163.930
Base-Backbone interact. energy: -0.002
local terms energy: -161.193241
where:
bonds (distance) C4'-P energy: -29.696
bonds (distance) P-C4' energy: -23.973
flat angles C4'-P-C4' energy: -34.554
flat angles P-C4'-P energy: -22.305
tors. eta vs tors. theta energy: -50.664
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -564.263638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.263638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.721727 (E_RNA)
where:
Base-Base interactions energy: -410.546
where: short stacking energy: -165.815
Base-Backbone interact. energy: -0.003
local terms energy: -154.173255
where:
bonds (distance) C4'-P energy: -29.823
bonds (distance) P-C4' energy: -24.174
flat angles C4'-P-C4' energy: -30.277
flat angles P-C4'-P energy: -23.046
tors. eta vs tors. theta energy: -46.854
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: 3, replica: 5
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -551.333104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.333104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.398004 (E_RNA)
where:
Base-Base interactions energy: -393.419
where: short stacking energy: -153.471
Base-Backbone interact. energy: -0.001
local terms energy: -157.977978
where:
bonds (distance) C4'-P energy: -33.672
bonds (distance) P-C4' energy: -19.995
flat angles C4'-P-C4' energy: -33.250
flat angles P-C4'-P energy: -22.139
tors. eta vs tors. theta energy: -48.921
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: 7
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -556.169705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.169705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.802191 (E_RNA)
where:
Base-Base interactions energy: -392.875
where: short stacking energy: -152.886
Base-Backbone interact. energy: -0.272
local terms energy: -163.655347
where:
bonds (distance) C4'-P energy: -28.881
bonds (distance) P-C4' energy: -30.037
flat angles C4'-P-C4' energy: -34.192
flat angles P-C4'-P energy: -20.078
tors. eta vs tors. theta energy: -50.468
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: 5, replica: 2
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -537.478921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.478921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.660365 (E_RNA)
where:
Base-Base interactions energy: -385.608
where: short stacking energy: -154.094
Base-Backbone interact. energy: -0.181
local terms energy: -151.870631
where:
bonds (distance) C4'-P energy: -23.365
bonds (distance) P-C4' energy: -28.783
flat angles C4'-P-C4' energy: -30.609
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -47.263
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: 3
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -528.603786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.603786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.066422 (E_RNA)
where:
Base-Base interactions energy: -388.501
where: short stacking energy: -155.325
Base-Backbone interact. energy: -0.229
local terms energy: -140.336122
where:
bonds (distance) C4'-P energy: -21.868
bonds (distance) P-C4' energy: -20.260
flat angles C4'-P-C4' energy: -31.518
flat angles P-C4'-P energy: -22.814
tors. eta vs tors. theta energy: -43.876
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -541.296950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.296950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.821081 (E_RNA)
where:
Base-Base interactions energy: -392.820
where: short stacking energy: -157.913
Base-Backbone interact. energy: -0.013
local terms energy: -148.988791
where:
bonds (distance) C4'-P energy: -30.374
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -20.036
tors. eta vs tors. theta energy: -46.916
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: 8, replica: 4
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -516.935678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.935678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.852240 (E_RNA)
where:
Base-Base interactions energy: -373.852
where: short stacking energy: -146.305
Base-Backbone interact. energy: -0.003
local terms energy: -144.754488
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -26.355
flat angles C4'-P-C4' energy: -30.694
flat angles P-C4'-P energy: -19.606
tors. eta vs tors. theta energy: -44.158
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -504.798434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.798434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.239299 (E_RNA)
where:
Base-Base interactions energy: -366.454
where: short stacking energy: -146.552
Base-Backbone interact. energy: -0.123
local terms energy: -139.226096
where:
bonds (distance) C4'-P energy: -21.052
bonds (distance) P-C4' energy: -21.259
flat angles C4'-P-C4' energy: -33.657
flat angles P-C4'-P energy: -20.269
tors. eta vs tors. theta energy: -42.989
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -446.809155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.809155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.592045 (E_RNA)
where:
Base-Base interactions energy: -316.237
where: short stacking energy: -121.130
Base-Backbone interact. energy: -0.743
local terms energy: -132.612856
where:
bonds (distance) C4'-P energy: -20.399
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -24.229
flat angles P-C4'-P energy: -20.373
tors. eta vs tors. theta energy: -38.998
Dist. restrs. and SS energy: 2.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -576.194268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.194268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.855553 (E_RNA)
where:
Base-Base interactions energy: -418.739
where: short stacking energy: -170.603
Base-Backbone interact. energy: -0.294
local terms energy: -157.823108
where:
bonds (distance) C4'-P energy: -20.347
bonds (distance) P-C4' energy: -31.710
flat angles C4'-P-C4' energy: -33.470
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -48.891
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -562.144570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.144570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.521820 (E_RNA)
where:
Base-Base interactions energy: -404.746
where: short stacking energy: -159.433
Base-Backbone interact. energy: -0.053
local terms energy: -158.846966
where:
bonds (distance) C4'-P energy: -31.270
bonds (distance) P-C4' energy: -25.309
flat angles C4'-P-C4' energy: -30.462
flat angles P-C4'-P energy: -23.067
tors. eta vs tors. theta energy: -48.739
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -561.890139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.890139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.008750 (E_RNA)
where:
Base-Base interactions energy: -404.783
where: short stacking energy: -158.550
Base-Backbone interact. energy: -0.025
local terms energy: -157.299692
where:
bonds (distance) C4'-P energy: -30.351
bonds (distance) P-C4' energy: -26.088
flat angles C4'-P-C4' energy: -29.853
flat angles P-C4'-P energy: -22.659
tors. eta vs tors. theta energy: -48.349
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -556.163292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.163292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.726864 (E_RNA)
where:
Base-Base interactions energy: -394.866
where: short stacking energy: -156.584
Base-Backbone interact. energy: -0.216
local terms energy: -162.400116
where:
bonds (distance) C4'-P energy: -24.669
bonds (distance) P-C4' energy: -31.784
flat angles C4'-P-C4' energy: -30.883
flat angles P-C4'-P energy: -25.834
tors. eta vs tors. theta energy: -49.229
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -544.719754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.719754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.032075 (E_RNA)
where:
Base-Base interactions energy: -394.055
where: short stacking energy: -158.166
Base-Backbone interact. energy: -0.446
local terms energy: -150.530563
where:
bonds (distance) C4'-P energy: -22.259
bonds (distance) P-C4' energy: -25.988
flat angles C4'-P-C4' energy: -30.410
flat angles P-C4'-P energy: -24.808
tors. eta vs tors. theta energy: -47.066
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: 3
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -541.356082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.356082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.806393 (E_RNA)
where:
Base-Base interactions energy: -390.618
where: short stacking energy: -157.437
Base-Backbone interact. energy: -0.289
local terms energy: -150.899632
where:
bonds (distance) C4'-P energy: -25.491
bonds (distance) P-C4' energy: -25.671
flat angles C4'-P-C4' energy: -30.749
flat angles P-C4'-P energy: -21.097
tors. eta vs tors. theta energy: -47.892
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -514.602674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.602674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.771783 (E_RNA)
where:
Base-Base interactions energy: -380.989
where: short stacking energy: -142.361
Base-Backbone interact. energy: 0.895
local terms energy: -134.678039
where:
bonds (distance) C4'-P energy: -20.005
bonds (distance) P-C4' energy: -22.860
flat angles C4'-P-C4' energy: -30.107
flat angles P-C4'-P energy: -18.143
tors. eta vs tors. theta energy: -43.563
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: 8, replica: 4
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -507.509855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.509855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.976637 (E_RNA)
where:
Base-Base interactions energy: -376.530
where: short stacking energy: -144.463
Base-Backbone interact. energy: -0.008
local terms energy: -133.029009
where:
bonds (distance) C4'-P energy: -14.588
bonds (distance) P-C4' energy: -28.862
flat angles C4'-P-C4' energy: -24.154
flat angles P-C4'-P energy: -18.835
tors. eta vs tors. theta energy: -46.590
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -509.081382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.081382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.661306 (E_RNA)
where:
Base-Base interactions energy: -373.394
where: short stacking energy: -142.194
Base-Backbone interact. energy: -0.032
local terms energy: -136.234844
where:
bonds (distance) C4'-P energy: -26.146
bonds (distance) P-C4' energy: -19.908
flat angles C4'-P-C4' energy: -30.363
flat angles P-C4'-P energy: -16.558
tors. eta vs tors. theta energy: -43.259
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: 10, replica: 6
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -444.073387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.073387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.353292 (E_RNA)
where:
Base-Base interactions energy: -332.429
where: short stacking energy: -128.716
Base-Backbone interact. energy: 1.219
local terms energy: -119.143361
where:
bonds (distance) C4'-P energy: -21.828
bonds (distance) P-C4' energy: -17.441
flat angles C4'-P-C4' energy: -27.469
flat angles P-C4'-P energy: -16.698
tors. eta vs tors. theta energy: -35.707
Dist. restrs. and SS energy: 6.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -572.209443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.209443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.379944 (E_RNA)
where:
Base-Base interactions energy: -414.645
where: short stacking energy: -164.044
Base-Backbone interact. energy: -0.601
local terms energy: -157.457949
where:
bonds (distance) C4'-P energy: -23.470
bonds (distance) P-C4' energy: -30.135
flat angles C4'-P-C4' energy: -28.728
flat angles P-C4'-P energy: -27.371
tors. eta vs tors. theta energy: -47.755
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -561.608427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.608427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.810603 (E_RNA)
where:
Base-Base interactions energy: -405.526
where: short stacking energy: -160.093
Base-Backbone interact. energy: -0.014
local terms energy: -156.886815
where:
bonds (distance) C4'-P energy: -25.573
bonds (distance) P-C4' energy: -26.878
flat angles C4'-P-C4' energy: -31.385
flat angles P-C4'-P energy: -23.455
tors. eta vs tors. theta energy: -49.596
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -568.405671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.405671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.719349 (E_RNA)
where:
Base-Base interactions energy: -409.773
where: short stacking energy: -164.837
Base-Backbone interact. energy: -0.001
local terms energy: -158.946038
where:
bonds (distance) C4'-P energy: -23.409
bonds (distance) P-C4' energy: -27.211
flat angles C4'-P-C4' energy: -31.662
flat angles P-C4'-P energy: -26.843
tors. eta vs tors. theta energy: -49.821
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -557.994669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.994669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.340361 (E_RNA)
where:
Base-Base interactions energy: -402.859
where: short stacking energy: -160.840
Base-Backbone interact. energy: -0.363
local terms energy: -155.653610
where:
bonds (distance) C4'-P energy: -28.381
bonds (distance) P-C4' energy: -30.283
flat angles C4'-P-C4' energy: -28.895
flat angles P-C4'-P energy: -21.260
tors. eta vs tors. theta energy: -46.835
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -536.123996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.123996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.270015 (E_RNA)
where:
Base-Base interactions energy: -388.813
where: short stacking energy: -150.605
Base-Backbone interact. energy: -0.379
local terms energy: -147.078333
where:
bonds (distance) C4'-P energy: -25.175
bonds (distance) P-C4' energy: -31.934
flat angles C4'-P-C4' energy: -22.390
flat angles P-C4'-P energy: -23.703
tors. eta vs tors. theta energy: -43.876
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: 6, replica: 9
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -536.781945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.781945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.187639 (E_RNA)
where:
Base-Base interactions energy: -378.182
where: short stacking energy: -146.295
Base-Backbone interact. energy: -0.014
local terms energy: -158.991423
where:
bonds (distance) C4'-P energy: -25.287
bonds (distance) P-C4' energy: -34.198
flat angles C4'-P-C4' energy: -30.163
flat angles P-C4'-P energy: -25.171
tors. eta vs tors. theta energy: -44.172
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: 7, replica: 3
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -534.917107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.917107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.511038 (E_RNA)
where:
Base-Base interactions energy: -390.662
where: short stacking energy: -155.837
Base-Backbone interact. energy: -0.250
local terms energy: -145.525423
where:
bonds (distance) C4'-P energy: -24.889
bonds (distance) P-C4' energy: -26.774
flat angles C4'-P-C4' energy: -23.736
flat angles P-C4'-P energy: -24.069
tors. eta vs tors. theta energy: -46.058
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -505.393424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.393424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.718276 (E_RNA)
where:
Base-Base interactions energy: -374.311
where: short stacking energy: -141.955
Base-Backbone interact. energy: -0.008
local terms energy: -131.399279
where:
bonds (distance) C4'-P energy: -24.683
bonds (distance) P-C4' energy: -17.206
flat angles C4'-P-C4' energy: -27.035
flat angles P-C4'-P energy: -21.325
tors. eta vs tors. theta energy: -41.150
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: 4
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -475.711734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.711734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.593390 (E_RNA)
where:
Base-Base interactions energy: -348.242
where: short stacking energy: -127.705
Base-Backbone interact. energy: -0.005
local terms energy: -129.281108
where:
bonds (distance) C4'-P energy: -25.614
bonds (distance) P-C4' energy: -21.447
flat angles C4'-P-C4' energy: -28.919
flat angles P-C4'-P energy: -10.749
tors. eta vs tors. theta energy: -42.553
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -444.141295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.141295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.362303 (E_RNA)
where:
Base-Base interactions energy: -313.253
where: short stacking energy: -115.705
Base-Backbone interact. energy: -0.685
local terms energy: -131.503567
where:
bonds (distance) C4'-P energy: -21.366
bonds (distance) P-C4' energy: -23.964
flat angles C4'-P-C4' energy: -28.821
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -35.844
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -580.354413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.354413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.597758 (E_RNA)
where:
Base-Base interactions energy: -410.316
where: short stacking energy: -164.539
Base-Backbone interact. energy: -0.093
local terms energy: -170.188680
where:
bonds (distance) C4'-P energy: -31.554
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -34.531
flat angles P-C4'-P energy: -25.302
tors. eta vs tors. theta energy: -50.878
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -569.585999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.585999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.104168 (E_RNA)
where:
Base-Base interactions energy: -400.614
where: short stacking energy: -163.205
Base-Backbone interact. energy: -0.704
local terms energy: -168.786716
where:
bonds (distance) C4'-P energy: -31.252
bonds (distance) P-C4' energy: -28.945
flat angles C4'-P-C4' energy: -34.183
flat angles P-C4'-P energy: -24.949
tors. eta vs tors. theta energy: -49.458
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: 7
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -567.404646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.404646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.502494 (E_RNA)
where:
Base-Base interactions energy: -403.110
where: short stacking energy: -159.350
Base-Backbone interact. energy: -0.127
local terms energy: -165.104731
where:
bonds (distance) C4'-P energy: -30.268
bonds (distance) P-C4' energy: -25.427
flat angles C4'-P-C4' energy: -32.192
flat angles P-C4'-P energy: -24.923
tors. eta vs tors. theta energy: -52.295
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -549.672080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.672080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.968463 (E_RNA)
where:
Base-Base interactions energy: -395.406
where: short stacking energy: -159.821
Base-Backbone interact. energy: -0.006
local terms energy: -155.387114
where:
bonds (distance) C4'-P energy: -16.024
bonds (distance) P-C4' energy: -28.023
flat angles C4'-P-C4' energy: -34.555
flat angles P-C4'-P energy: -27.271
tors. eta vs tors. theta energy: -49.514
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -544.874923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.874923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.045661 (E_RNA)
where:
Base-Base interactions energy: -388.611
where: short stacking energy: -150.583
Base-Backbone interact. energy: -0.158
local terms energy: -156.507088
where:
bonds (distance) C4'-P energy: -25.364
bonds (distance) P-C4' energy: -29.038
flat angles C4'-P-C4' energy: -34.080
flat angles P-C4'-P energy: -23.042
tors. eta vs tors. theta energy: -44.982
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -545.216780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.216780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.458272 (E_RNA)
where:
Base-Base interactions energy: -384.465
where: short stacking energy: -149.420
Base-Backbone interact. energy: -0.000
local terms energy: -160.992445
where:
bonds (distance) C4'-P energy: -28.884
bonds (distance) P-C4' energy: -28.265
flat angles C4'-P-C4' energy: -31.059
flat angles P-C4'-P energy: -25.592
tors. eta vs tors. theta energy: -47.192
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: 8
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -532.149069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.149069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.471288 (E_RNA)
where:
Base-Base interactions energy: -383.197
where: short stacking energy: -151.864
Base-Backbone interact. energy: -0.002
local terms energy: -149.272452
where:
bonds (distance) C4'-P energy: -26.926
bonds (distance) P-C4' energy: -23.660
flat angles C4'-P-C4' energy: -29.237
flat angles P-C4'-P energy: -21.077
tors. eta vs tors. theta energy: -48.372
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -518.041855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.041855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.690091 (E_RNA)
where:
Base-Base interactions energy: -375.104
where: short stacking energy: -142.297
Base-Backbone interact. energy: -0.049
local terms energy: -143.537047
where:
bonds (distance) C4'-P energy: -23.870
bonds (distance) P-C4' energy: -28.798
flat angles C4'-P-C4' energy: -27.874
flat angles P-C4'-P energy: -20.085
tors. eta vs tors. theta energy: -42.910
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: 9, replica: 4
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -479.815705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.815705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.183007 (E_RNA)
where:
Base-Base interactions energy: -354.966
where: short stacking energy: -131.949
Base-Backbone interact. energy: -0.099
local terms energy: -125.118332
where:
bonds (distance) C4'-P energy: -21.415
bonds (distance) P-C4' energy: -20.592
flat angles C4'-P-C4' energy: -30.118
flat angles P-C4'-P energy: -11.003
tors. eta vs tors. theta energy: -41.990
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -453.978089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.978089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.662147 (E_RNA)
where:
Base-Base interactions energy: -330.849
where: short stacking energy: -125.785
Base-Backbone interact. energy: 0.022
local terms energy: -123.835081
where:
bonds (distance) C4'-P energy: -20.787
bonds (distance) P-C4' energy: -20.435
flat angles C4'-P-C4' energy: -28.203
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -32.921
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: 1, replica: 1
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -572.750234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.750234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.109668 (E_RNA)
where:
Base-Base interactions energy: -410.337
where: short stacking energy: -163.873
Base-Backbone interact. energy: -0.005
local terms energy: -163.045725
where:
bonds (distance) C4'-P energy: -26.054
bonds (distance) P-C4' energy: -27.554
flat angles C4'-P-C4' energy: -34.172
flat angles P-C4'-P energy: -26.221
tors. eta vs tors. theta energy: -49.045
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -571.124249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.124249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.223415 (E_RNA)
where:
Base-Base interactions energy: -403.598
where: short stacking energy: -160.253
Base-Backbone interact. energy: -0.017
local terms energy: -167.608209
where:
bonds (distance) C4'-P energy: -31.206
bonds (distance) P-C4' energy: -31.622
flat angles C4'-P-C4' energy: -30.920
flat angles P-C4'-P energy: -24.941
tors. eta vs tors. theta energy: -48.919
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: 169
Temperature: 1.000000
Total energy: -555.880733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.880733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.918615 (E_RNA)
where:
Base-Base interactions energy: -405.735
where: short stacking energy: -158.905
Base-Backbone interact. energy: -0.007
local terms energy: -150.176543
where:
bonds (distance) C4'-P energy: -28.140
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -29.442
flat angles P-C4'-P energy: -19.877
tors. eta vs tors. theta energy: -47.368
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: 4, replica: 2
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -542.252861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.252861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.960068 (E_RNA)
where:
Base-Base interactions energy: -400.050
where: short stacking energy: -154.330
Base-Backbone interact. energy: -0.302
local terms energy: -142.608177
where:
bonds (distance) C4'-P energy: -23.864
bonds (distance) P-C4' energy: -23.917
flat angles C4'-P-C4' energy: -26.531
flat angles P-C4'-P energy: -21.470
tors. eta vs tors. theta energy: -46.827
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -545.882098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.882098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.145904 (E_RNA)
where:
Base-Base interactions energy: -395.340
where: short stacking energy: -151.089
Base-Backbone interact. energy: -0.007
local terms energy: -151.157365
where:
bonds (distance) C4'-P energy: -21.055
bonds (distance) P-C4' energy: -26.328
flat angles C4'-P-C4' energy: -31.822
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -50.565
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -539.847321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.847321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.166975 (E_RNA)
where:
Base-Base interactions energy: -384.102
where: short stacking energy: -150.076
Base-Backbone interact. energy: -0.122
local terms energy: -155.942827
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -27.480
flat angles C4'-P-C4' energy: -26.625
flat angles P-C4'-P energy: -25.114
tors. eta vs tors. theta energy: -50.170
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -548.157076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.157076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.541217 (E_RNA)
where:
Base-Base interactions energy: -381.609
where: short stacking energy: -151.754
Base-Backbone interact. energy: -0.000
local terms energy: -166.932299
where:
bonds (distance) C4'-P energy: -29.352
bonds (distance) P-C4' energy: -36.140
flat angles C4'-P-C4' energy: -33.335
flat angles P-C4'-P energy: -23.741
tors. eta vs tors. theta energy: -44.364
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: 3
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -525.587171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.587171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.919100 (E_RNA)
where:
Base-Base interactions energy: -375.794
where: short stacking energy: -145.104
Base-Backbone interact. energy: -0.042
local terms energy: -150.083455
where:
bonds (distance) C4'-P energy: -24.951
bonds (distance) P-C4' energy: -31.779
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -18.963
tors. eta vs tors. theta energy: -44.812
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: 9, replica: 4
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -499.956639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.956639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.321771 (E_RNA)
where:
Base-Base interactions energy: -368.034
where: short stacking energy: -134.645
Base-Backbone interact. energy: -0.292
local terms energy: -133.471969
where:
bonds (distance) C4'-P energy: -26.098
bonds (distance) P-C4' energy: -22.804
flat angles C4'-P-C4' energy: -22.186
flat angles P-C4'-P energy: -18.351
tors. eta vs tors. theta energy: -44.034
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -448.396996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.396996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.533407 (E_RNA)
where:
Base-Base interactions energy: -329.645
where: short stacking energy: -126.224
Base-Backbone interact. energy: 0.024
local terms energy: -119.912307
where:
bonds (distance) C4'-P energy: -21.671
bonds (distance) P-C4' energy: -22.601
flat angles C4'-P-C4' energy: -22.279
flat angles P-C4'-P energy: -18.314
tors. eta vs tors. theta energy: -35.047
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -567.929388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.929388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.975322 (E_RNA)
where:
Base-Base interactions energy: -414.182
where: short stacking energy: -161.724
Base-Backbone interact. energy: -0.007
local terms energy: -157.801921
where:
bonds (distance) C4'-P energy: -26.507
bonds (distance) P-C4' energy: -28.361
flat angles C4'-P-C4' energy: -29.567
flat angles P-C4'-P energy: -24.194
tors. eta vs tors. theta energy: -49.173
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.015 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -553.139992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.139992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.410846 (E_RNA)
where:
Base-Base interactions energy: -402.006
where: short stacking energy: -156.169
Base-Backbone interact. energy: -0.021
local terms energy: -152.784120
where:
bonds (distance) C4'-P energy: -24.951
bonds (distance) P-C4' energy: -28.760
flat angles C4'-P-C4' energy: -30.685
flat angles P-C4'-P energy: -20.904
tors. eta vs tors. theta energy: -47.485
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -557.388691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.388691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.608255 (E_RNA)
where:
Base-Base interactions energy: -410.149
where: short stacking energy: -167.010
Base-Backbone interact. energy: -0.024
local terms energy: -147.434590
where:
bonds (distance) C4'-P energy: -18.981
bonds (distance) P-C4' energy: -24.581
flat angles C4'-P-C4' energy: -31.038
flat angles P-C4'-P energy: -23.302
tors. eta vs tors. theta energy: -49.533
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -552.978186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.978186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.099509 (E_RNA)
where:
Base-Base interactions energy: -393.274
where: short stacking energy: -156.098
Base-Backbone interact. energy: -0.001
local terms energy: -160.691916
where:
bonds (distance) C4'-P energy: -28.947
bonds (distance) P-C4' energy: -27.468
flat angles C4'-P-C4' energy: -33.760
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -49.104
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -527.149437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.149437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.733269 (E_RNA)
where:
Base-Base interactions energy: -384.526
where: short stacking energy: -149.232
Base-Backbone interact. energy: -0.228
local terms energy: -142.979111
where:
bonds (distance) C4'-P energy: -28.005
bonds (distance) P-C4' energy: -24.754
flat angles C4'-P-C4' energy: -29.584
flat angles P-C4'-P energy: -17.817
tors. eta vs tors. theta energy: -42.818
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: 5
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -537.813371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.813371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.321999 (E_RNA)
where:
Base-Base interactions energy: -382.174
where: short stacking energy: -145.014
Base-Backbone interact. energy: -0.007
local terms energy: -156.141571
where:
bonds (distance) C4'-P energy: -27.637
bonds (distance) P-C4' energy: -27.976
flat angles C4'-P-C4' energy: -30.248
flat angles P-C4'-P energy: -21.718
tors. eta vs tors. theta energy: -48.563
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: 7, replica: 9
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -534.625908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.625908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.066164 (E_RNA)
where:
Base-Base interactions energy: -390.052
where: short stacking energy: -154.171
Base-Backbone interact. energy: -0.105
local terms energy: -144.909585
where:
bonds (distance) C4'-P energy: -21.177
bonds (distance) P-C4' energy: -25.710
flat angles C4'-P-C4' energy: -30.459
flat angles P-C4'-P energy: -19.474
tors. eta vs tors. theta energy: -48.089
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: 8, replica: 3
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -523.140349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.140349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.294916 (E_RNA)
where:
Base-Base interactions energy: -381.706
where: short stacking energy: -148.693
Base-Backbone interact. energy: -0.002
local terms energy: -141.586863
where:
bonds (distance) C4'-P energy: -23.067
bonds (distance) P-C4' energy: -24.938
flat angles C4'-P-C4' energy: -28.478
flat angles P-C4'-P energy: -20.926
tors. eta vs tors. theta energy: -44.178
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: 9, replica: 4
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -501.973802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.973802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.267671 (E_RNA)
where:
Base-Base interactions energy: -365.514
where: short stacking energy: -143.071
Base-Backbone interact. energy: -0.016
local terms energy: -136.737761
where:
bonds (distance) C4'-P energy: -17.611
bonds (distance) P-C4' energy: -26.867
flat angles C4'-P-C4' energy: -27.387
flat angles P-C4'-P energy: -18.392
tors. eta vs tors. theta energy: -46.480
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: 170
Temperature: 1.350000
Total energy: -447.291777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.291777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.364886 (E_RNA)
where:
Base-Base interactions energy: -334.812
where: short stacking energy: -128.613
Base-Backbone interact. energy: 0.729
local terms energy: -114.282485
where:
bonds (distance) C4'-P energy: -10.025
bonds (distance) P-C4' energy: -21.559
flat angles C4'-P-C4' energy: -27.763
flat angles P-C4'-P energy: -19.807
tors. eta vs tors. theta energy: -35.129
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -565.648285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.648285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.831639 (E_RNA)
where:
Base-Base interactions energy: -409.034
where: short stacking energy: -163.621
Base-Backbone interact. energy: -0.005
local terms energy: -158.314605
where:
bonds (distance) C4'-P energy: -23.647
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -25.810
tors. eta vs tors. theta energy: -50.002
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -553.668141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.668141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.051225 (E_RNA)
where:
Base-Base interactions energy: -395.191
where: short stacking energy: -154.945
Base-Backbone interact. energy: -0.293
local terms energy: -159.297561
where:
bonds (distance) C4'-P energy: -26.060
bonds (distance) P-C4' energy: -29.130
flat angles C4'-P-C4' energy: -32.385
flat angles P-C4'-P energy: -23.566
tors. eta vs tors. theta energy: -48.156
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -553.017909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.017909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.539600 (E_RNA)
where:
Base-Base interactions energy: -402.900
where: short stacking energy: -163.679
Base-Backbone interact. energy: -0.412
local terms energy: -150.227607
where:
bonds (distance) C4'-P energy: -22.615
bonds (distance) P-C4' energy: -29.946
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -17.621
tors. eta vs tors. theta energy: -49.416
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: 4, replica: 8
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -542.782957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.782957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.072105 (E_RNA)
where:
Base-Base interactions energy: -390.584
where: short stacking energy: -149.303
Base-Backbone interact. energy: -0.152
local terms energy: -152.336692
where:
bonds (distance) C4'-P energy: -28.630
bonds (distance) P-C4' energy: -26.767
flat angles C4'-P-C4' energy: -33.186
flat angles P-C4'-P energy: -16.350
tors. eta vs tors. theta energy: -47.405
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: 10
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -546.557681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.557681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.793315 (E_RNA)
where:
Base-Base interactions energy: -399.105
where: short stacking energy: -152.117
Base-Backbone interact. energy: -0.003
local terms energy: -147.750855
where:
bonds (distance) C4'-P energy: -16.867
bonds (distance) P-C4' energy: -26.719
flat angles C4'-P-C4' energy: -34.413
flat angles P-C4'-P energy: -22.502
tors. eta vs tors. theta energy: -47.251
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -533.246192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.246192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.615995 (E_RNA)
where:
Base-Base interactions energy: -386.481
where: short stacking energy: -143.697
Base-Backbone interact. energy: -0.004
local terms energy: -147.130237
where:
bonds (distance) C4'-P energy: -28.412
bonds (distance) P-C4' energy: -27.070
flat angles C4'-P-C4' energy: -29.580
flat angles P-C4'-P energy: -13.728
tors. eta vs tors. theta energy: -48.340
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: 5
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -530.887303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.887303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.128589 (E_RNA)
where:
Base-Base interactions energy: -385.127
where: short stacking energy: -144.193
Base-Backbone interact. energy: -0.035
local terms energy: -146.903859
where:
bonds (distance) C4'-P energy: -19.686
bonds (distance) P-C4' energy: -29.910
flat angles C4'-P-C4' energy: -30.977
flat angles P-C4'-P energy: -19.901
tors. eta vs tors. theta energy: -46.430
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -520.150015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.150015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.807500 (E_RNA)
where:
Base-Base interactions energy: -383.556
where: short stacking energy: -149.449
Base-Backbone interact. energy: -0.241
local terms energy: -137.010789
where:
bonds (distance) C4'-P energy: -27.652
bonds (distance) P-C4' energy: -17.389
flat angles C4'-P-C4' energy: -23.878
flat angles P-C4'-P energy: -21.700
tors. eta vs tors. theta energy: -46.392
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: 4
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -487.390996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.390996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.991122 (E_RNA)
where:
Base-Base interactions energy: -355.215
where: short stacking energy: -132.099
Base-Backbone interact. energy: -0.031
local terms energy: -132.745386
where:
bonds (distance) C4'-P energy: -17.047
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -27.848
flat angles P-C4'-P energy: -19.796
tors. eta vs tors. theta energy: -42.776
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: 6
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -448.771148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.771148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.667920 (E_RNA)
where:
Base-Base interactions energy: -321.114
where: short stacking energy: -121.328
Base-Backbone interact. energy: 2.031
local terms energy: -132.798571
where:
bonds (distance) C4'-P energy: -24.996
bonds (distance) P-C4' energy: -24.649
flat angles C4'-P-C4' energy: -23.075
flat angles P-C4'-P energy: -22.380
tors. eta vs tors. theta energy: -37.699
Dist. restrs. and SS energy: 2.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -573.453121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.453121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.678441 (E_RNA)
where:
Base-Base interactions energy: -408.266
where: short stacking energy: -167.461
Base-Backbone interact. energy: -0.162
local terms energy: -165.250460
where:
bonds (distance) C4'-P energy: -30.102
bonds (distance) P-C4' energy: -24.495
flat angles C4'-P-C4' energy: -35.199
flat angles P-C4'-P energy: -24.920
tors. eta vs tors. theta energy: -50.534
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: 1
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -562.294245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.294245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.533704 (E_RNA)
where:
Base-Base interactions energy: -404.795
where: short stacking energy: -161.517
Base-Backbone interact. energy: -0.047
local terms energy: -160.232515
where:
bonds (distance) C4'-P energy: -30.803
bonds (distance) P-C4' energy: -27.476
flat angles C4'-P-C4' energy: -29.667
flat angles P-C4'-P energy: -24.859
tors. eta vs tors. theta energy: -47.427
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.541 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -549.193660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.193660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.587178 (E_RNA)
where:
Base-Base interactions energy: -399.705
where: short stacking energy: -154.590
Base-Backbone interact. energy: -0.075
local terms energy: -149.806641
where:
bonds (distance) C4'-P energy: -17.560
bonds (distance) P-C4' energy: -32.483
flat angles C4'-P-C4' energy: -34.768
flat angles P-C4'-P energy: -17.052
tors. eta vs tors. theta energy: -47.944
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: 8
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -557.617929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.617929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.742153 (E_RNA)
where:
Base-Base interactions energy: -399.916
where: short stacking energy: -159.582
Base-Backbone interact. energy: -0.000
local terms energy: -157.826195
where:
bonds (distance) C4'-P energy: -22.408
bonds (distance) P-C4' energy: -23.450
flat angles C4'-P-C4' energy: -35.514
flat angles P-C4'-P energy: -26.351
tors. eta vs tors. theta energy: -50.103
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: 9
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -557.530505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.530505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.038382 (E_RNA)
where:
Base-Base interactions energy: -398.064
where: short stacking energy: -158.919
Base-Backbone interact. energy: -0.001
local terms energy: -159.974097
where:
bonds (distance) C4'-P energy: -21.253
bonds (distance) P-C4' energy: -31.268
flat angles C4'-P-C4' energy: -31.386
flat angles P-C4'-P energy: -25.356
tors. eta vs tors. theta energy: -50.711
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -537.360805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.360805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.993066 (E_RNA)
where:
Base-Base interactions energy: -377.506
where: short stacking energy: -153.882
Base-Backbone interact. energy: -0.001
local terms energy: -160.486034
where:
bonds (distance) C4'-P energy: -26.645
bonds (distance) P-C4' energy: -26.438
flat angles C4'-P-C4' energy: -35.464
flat angles P-C4'-P energy: -21.332
tors. eta vs tors. theta energy: -50.607
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: 3
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -526.961269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.961269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.495684 (E_RNA)
where:
Base-Base interactions energy: -382.126
where: short stacking energy: -154.008
Base-Backbone interact. energy: -0.009
local terms energy: -145.360229
where:
bonds (distance) C4'-P energy: -26.448
bonds (distance) P-C4' energy: -22.033
flat angles C4'-P-C4' energy: -28.523
flat angles P-C4'-P energy: -21.995
tors. eta vs tors. theta energy: -46.361
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -528.754096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.754096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.881285 (E_RNA)
where:
Base-Base interactions energy: -382.924
where: short stacking energy: -155.441
Base-Backbone interact. energy: -0.056
local terms energy: -145.900482
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -29.067
flat angles C4'-P-C4' energy: -31.516
flat angles P-C4'-P energy: -16.440
tors. eta vs tors. theta energy: -44.892
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: 4
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -494.551027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.551027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.115988 (E_RNA)
where:
Base-Base interactions energy: -352.847
where: short stacking energy: -147.625
Base-Backbone interact. energy: -0.251
local terms energy: -142.243594
where:
bonds (distance) C4'-P energy: -21.400
bonds (distance) P-C4' energy: -32.792
flat angles C4'-P-C4' energy: -26.959
flat angles P-C4'-P energy: -15.945
tors. eta vs tors. theta energy: -45.148
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -448.061854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.061854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.965476 (E_RNA)
where:
Base-Base interactions energy: -326.563
where: short stacking energy: -116.580
Base-Backbone interact. energy: -0.198
local terms energy: -126.957918
where:
bonds (distance) C4'-P energy: -23.847
bonds (distance) P-C4' energy: -27.061
flat angles C4'-P-C4' energy: -23.868
flat angles P-C4'-P energy: -19.320
tors. eta vs tors. theta energy: -32.861
Dist. restrs. and SS energy: 4.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -570.529112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.529112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.759387 (E_RNA)
where:
Base-Base interactions energy: -414.864
where: short stacking energy: -165.063
Base-Backbone interact. energy: -0.011
local terms energy: -155.885289
where:
bonds (distance) C4'-P energy: -29.390
bonds (distance) P-C4' energy: -20.949
flat angles C4'-P-C4' energy: -34.025
flat angles P-C4'-P energy: -25.064
tors. eta vs tors. theta energy: -46.457
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: 1
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -561.581359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.581359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.896587 (E_RNA)
where:
Base-Base interactions energy: -409.930
where: short stacking energy: -166.615
Base-Backbone interact. energy: -0.001
local terms energy: -154.372989
where:
bonds (distance) C4'-P energy: -28.721
bonds (distance) P-C4' energy: -29.245
flat angles C4'-P-C4' energy: -29.945
flat angles P-C4'-P energy: -19.019
tors. eta vs tors. theta energy: -47.443
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.407 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -547.831651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.831651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.436269 (E_RNA)
where:
Base-Base interactions energy: -400.296
where: short stacking energy: -155.247
Base-Backbone interact. energy: -0.107
local terms energy: -148.033629
where:
bonds (distance) C4'-P energy: -26.713
bonds (distance) P-C4' energy: -30.340
flat angles C4'-P-C4' energy: -25.100
flat angles P-C4'-P energy: -19.506
tors. eta vs tors. theta energy: -46.375
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: 4, replica: 8
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -558.439833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.439833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.671971 (E_RNA)
where:
Base-Base interactions energy: -406.738
where: short stacking energy: -159.998
Base-Backbone interact. energy: -0.020
local terms energy: -151.914327
where:
bonds (distance) C4'-P energy: -19.307
bonds (distance) P-C4' energy: -28.309
flat angles C4'-P-C4' energy: -28.596
flat angles P-C4'-P energy: -25.685
tors. eta vs tors. theta energy: -50.018
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -538.075604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.075604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.600392 (E_RNA)
where:
Base-Base interactions energy: -386.117
where: short stacking energy: -153.627
Base-Backbone interact. energy: -0.003
local terms energy: -152.480308
where:
bonds (distance) C4'-P energy: -24.012
bonds (distance) P-C4' energy: -26.222
flat angles C4'-P-C4' energy: -29.735
flat angles P-C4'-P energy: -20.184
tors. eta vs tors. theta energy: -52.326
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: 6, replica: 3
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -541.570594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.570594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.820085 (E_RNA)
where:
Base-Base interactions energy: -394.350
where: short stacking energy: -152.491
Base-Backbone interact. energy: -0.003
local terms energy: -147.467482
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -24.416
flat angles C4'-P-C4' energy: -28.558
flat angles P-C4'-P energy: -19.980
tors. eta vs tors. theta energy: -46.653
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: 7, replica: 10
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -514.396925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.396925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.213764 (E_RNA)
where:
Base-Base interactions energy: -372.428
where: short stacking energy: -144.419
Base-Backbone interact. energy: -0.243
local terms energy: -142.542604
where:
bonds (distance) C4'-P energy: -26.157
bonds (distance) P-C4' energy: -24.463
flat angles C4'-P-C4' energy: -28.978
flat angles P-C4'-P energy: -17.739
tors. eta vs tors. theta energy: -45.205
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -493.250039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.250039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.836556 (E_RNA)
where:
Base-Base interactions energy: -357.041
where: short stacking energy: -139.154
Base-Backbone interact. energy: -0.302
local terms energy: -137.891885
where:
bonds (distance) C4'-P energy: -20.369
bonds (distance) P-C4' energy: -30.099
flat angles C4'-P-C4' energy: -25.499
flat angles P-C4'-P energy: -18.531
tors. eta vs tors. theta energy: -43.394
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -517.965351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.965351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.743305 (E_RNA)
where:
Base-Base interactions energy: -373.587
where: short stacking energy: -140.984
Base-Backbone interact. energy: 0.301
local terms energy: -145.457615
where:
bonds (distance) C4'-P energy: -25.698
bonds (distance) P-C4' energy: -21.267
flat angles C4'-P-C4' energy: -29.891
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -46.021
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -448.181942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.181942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.269098 (E_RNA)
where:
Base-Base interactions energy: -322.020
where: short stacking energy: -128.913
Base-Backbone interact. energy: -0.452
local terms energy: -127.796871
where:
bonds (distance) C4'-P energy: -26.630
bonds (distance) P-C4' energy: -19.368
flat angles C4'-P-C4' energy: -28.680
flat angles P-C4'-P energy: -15.296
tors. eta vs tors. theta energy: -37.824
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -562.054771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.054771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.236841 (E_RNA)
where:
Base-Base interactions energy: -407.991
where: short stacking energy: -163.592
Base-Backbone interact. energy: -0.042
local terms energy: -154.874034
where:
bonds (distance) C4'-P energy: -25.276
bonds (distance) P-C4' energy: -27.404
flat angles C4'-P-C4' energy: -30.854
flat angles P-C4'-P energy: -21.009
tors. eta vs tors. theta energy: -50.330
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -567.985284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.985284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.385649 (E_RNA)
where:
Base-Base interactions energy: -415.789
where: short stacking energy: -169.742
Base-Backbone interact. energy: -0.580
local terms energy: -152.017160
where:
bonds (distance) C4'-P energy: -25.458
bonds (distance) P-C4' energy: -25.953
flat angles C4'-P-C4' energy: -28.885
flat angles P-C4'-P energy: -21.256
tors. eta vs tors. theta energy: -50.465
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: 8
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -563.333553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.333553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.662131 (E_RNA)
where:
Base-Base interactions energy: -406.100
where: short stacking energy: -159.117
Base-Backbone interact. energy: -0.001
local terms energy: -157.561179
where:
bonds (distance) C4'-P energy: -24.492
bonds (distance) P-C4' energy: -30.101
flat angles C4'-P-C4' energy: -28.982
flat angles P-C4'-P energy: -24.263
tors. eta vs tors. theta energy: -49.724
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -540.800048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.800048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.892900 (E_RNA)
where:
Base-Base interactions energy: -390.061
where: short stacking energy: -155.452
Base-Backbone interact. energy: -0.001
local terms energy: -151.831093
where:
bonds (distance) C4'-P energy: -26.628
bonds (distance) P-C4' energy: -24.037
flat angles C4'-P-C4' energy: -30.942
flat angles P-C4'-P energy: -22.725
tors. eta vs tors. theta energy: -47.498
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -541.307898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.307898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.336969 (E_RNA)
where:
Base-Base interactions energy: -393.375
where: short stacking energy: -150.628
Base-Backbone interact. energy: -0.003
local terms energy: -147.958740
where:
bonds (distance) C4'-P energy: -22.473
bonds (distance) P-C4' energy: -27.020
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -22.802
tors. eta vs tors. theta energy: -44.712
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: 6, replica: 3
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -536.044525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.044525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.473412 (E_RNA)
where:
Base-Base interactions energy: -383.405
where: short stacking energy: -151.413
Base-Backbone interact. energy: -0.006
local terms energy: -153.062220
where:
bonds (distance) C4'-P energy: -23.649
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -30.453
flat angles P-C4'-P energy: -21.273
tors. eta vs tors. theta energy: -48.334
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: 7, replica: 4
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -526.204987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.204987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.680959 (E_RNA)
where:
Base-Base interactions energy: -389.142
where: short stacking energy: -162.263
Base-Backbone interact. energy: -0.259
local terms energy: -137.279693
where:
bonds (distance) C4'-P energy: -21.966
bonds (distance) P-C4' energy: -23.511
flat angles C4'-P-C4' energy: -23.779
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -45.075
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: 10
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -505.287041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.287041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.586804 (E_RNA)
where:
Base-Base interactions energy: -385.723
where: short stacking energy: -150.192
Base-Backbone interact. energy: -0.016
local terms energy: -119.964731
where:
bonds (distance) C4'-P energy: -19.483
bonds (distance) P-C4' energy: -20.299
flat angles C4'-P-C4' energy: -19.757
flat angles P-C4'-P energy: -16.841
tors. eta vs tors. theta energy: -43.585
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -517.179420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.179420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.519446 (E_RNA)
where:
Base-Base interactions energy: -378.163
where: short stacking energy: -149.044
Base-Backbone interact. energy: -0.577
local terms energy: -138.779930
where:
bonds (distance) C4'-P energy: -17.720
bonds (distance) P-C4' energy: -24.359
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -19.906
tors. eta vs tors. theta energy: -46.637
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: 10, replica: 6
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -435.400519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.400519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.015356 (E_RNA)
where:
Base-Base interactions energy: -324.592
where: short stacking energy: -129.222
Base-Backbone interact. energy: 0.104
local terms energy: -114.527772
where:
bonds (distance) C4'-P energy: -24.173
bonds (distance) P-C4' energy: -16.562
flat angles C4'-P-C4' energy: -26.505
flat angles P-C4'-P energy: -15.760
tors. eta vs tors. theta energy: -31.527
Dist. restrs. and SS energy: 3.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -565.231599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.231599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.465962 (E_RNA)
where:
Base-Base interactions energy: -407.318
where: short stacking energy: -161.068
Base-Backbone interact. energy: -0.018
local terms energy: -158.484891
where:
bonds (distance) C4'-P energy: -29.942
bonds (distance) P-C4' energy: -25.758
flat angles C4'-P-C4' energy: -29.567
flat angles P-C4'-P energy: -23.458
tors. eta vs tors. theta energy: -49.759
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -581.238609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.238609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.322386 (E_RNA)
where:
Base-Base interactions energy: -413.848
where: short stacking energy: -167.489
Base-Backbone interact. energy: -0.001
local terms energy: -167.473925
where:
bonds (distance) C4'-P energy: -31.605
bonds (distance) P-C4' energy: -32.348
flat angles C4'-P-C4' energy: -29.979
flat angles P-C4'-P energy: -23.595
tors. eta vs tors. theta energy: -49.947
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: 3, replica: 7
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -551.779133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.779133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.430645 (E_RNA)
where:
Base-Base interactions energy: -391.587
where: short stacking energy: -150.436
Base-Backbone interact. energy: -0.038
local terms energy: -160.804710
where:
bonds (distance) C4'-P energy: -32.639
bonds (distance) P-C4' energy: -31.844
flat angles C4'-P-C4' energy: -32.073
flat angles P-C4'-P energy: -18.417
tors. eta vs tors. theta energy: -45.832
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -551.415768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.415768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.964775 (E_RNA)
where:
Base-Base interactions energy: -397.827
where: short stacking energy: -163.868
Base-Backbone interact. energy: -0.006
local terms energy: -154.132618
where:
bonds (distance) C4'-P energy: -22.472
bonds (distance) P-C4' energy: -25.828
flat angles C4'-P-C4' energy: -33.354
flat angles P-C4'-P energy: -24.119
tors. eta vs tors. theta energy: -48.360
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -544.239370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.239370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.528301 (E_RNA)
where:
Base-Base interactions energy: -383.613
where: short stacking energy: -150.354
Base-Backbone interact. energy: -0.002
local terms energy: -160.913376
where:
bonds (distance) C4'-P energy: -25.790
bonds (distance) P-C4' energy: -30.852
flat angles C4'-P-C4' energy: -33.087
flat angles P-C4'-P energy: -26.372
tors. eta vs tors. theta energy: -44.812
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: 4
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -530.849826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.849826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.304588 (E_RNA)
where:
Base-Base interactions energy: -395.890
where: short stacking energy: -153.699
Base-Backbone interact. energy: -0.001
local terms energy: -136.580202
where:
bonds (distance) C4'-P energy: -24.260
bonds (distance) P-C4' energy: -28.845
flat angles C4'-P-C4' energy: -22.709
flat angles P-C4'-P energy: -14.558
tors. eta vs tors. theta energy: -46.208
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -526.797710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.797710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.899860 (E_RNA)
where:
Base-Base interactions energy: -379.590
where: short stacking energy: -150.989
Base-Backbone interact. energy: -0.001
local terms energy: -147.309046
where:
bonds (distance) C4'-P energy: -26.177
bonds (distance) P-C4' energy: -21.621
flat angles C4'-P-C4' energy: -31.506
flat angles P-C4'-P energy: -20.391
tors. eta vs tors. theta energy: -47.614
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: 8, replica: 10
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -524.756961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.756961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.139093 (E_RNA)
where:
Base-Base interactions energy: -386.526
where: short stacking energy: -147.065
Base-Backbone interact. energy: -0.160
local terms energy: -141.406258
where:
bonds (distance) C4'-P energy: -23.901
bonds (distance) P-C4' energy: -21.822
flat angles C4'-P-C4' energy: -30.288
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -45.502
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.953 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -528.668106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.668106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.929223 (E_RNA)
where:
Base-Base interactions energy: -382.793
where: short stacking energy: -147.810
Base-Backbone interact. energy: 0.254
local terms energy: -146.665083
where:
bonds (distance) C4'-P energy: -24.555
bonds (distance) P-C4' energy: -22.170
flat angles C4'-P-C4' energy: -28.949
flat angles P-C4'-P energy: -23.284
tors. eta vs tors. theta energy: -47.707
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -423.934448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.934448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.749387 (E_RNA)
where:
Base-Base interactions energy: -305.938
where: short stacking energy: -115.472
Base-Backbone interact. energy: 0.791
local terms energy: -121.602738
where:
bonds (distance) C4'-P energy: -20.324
bonds (distance) P-C4' energy: -21.043
flat angles C4'-P-C4' energy: -23.311
flat angles P-C4'-P energy: -20.455
tors. eta vs tors. theta energy: -36.470
Dist. restrs. and SS energy: 2.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -571.463735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.463735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.137830 (E_RNA)
where:
Base-Base interactions energy: -401.536
where: short stacking energy: -160.031
Base-Backbone interact. energy: -0.070
local terms energy: -170.531671
where:
bonds (distance) C4'-P energy: -31.047
bonds (distance) P-C4' energy: -34.537
flat angles C4'-P-C4' energy: -31.038
flat angles P-C4'-P energy: -24.885
tors. eta vs tors. theta energy: -49.025
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -572.012801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.012801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.484717 (E_RNA)
where:
Base-Base interactions energy: -409.870
where: short stacking energy: -167.322
Base-Backbone interact. energy: -0.002
local terms energy: -162.612914
where:
bonds (distance) C4'-P energy: -32.407
bonds (distance) P-C4' energy: -28.903
flat angles C4'-P-C4' energy: -31.481
flat angles P-C4'-P energy: -21.263
tors. eta vs tors. theta energy: -48.558
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -571.498654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.498654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.576306 (E_RNA)
where:
Base-Base interactions energy: -409.857
where: short stacking energy: -160.558
Base-Backbone interact. energy: -0.011
local terms energy: -161.708031
where:
bonds (distance) C4'-P energy: -28.235
bonds (distance) P-C4' energy: -25.082
flat angles C4'-P-C4' energy: -32.405
flat angles P-C4'-P energy: -26.462
tors. eta vs tors. theta energy: -49.525
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: 7
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -547.617596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.617596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.854228 (E_RNA)
where:
Base-Base interactions energy: -402.505
where: short stacking energy: -158.794
Base-Backbone interact. energy: -0.252
local terms energy: -145.097160
where:
bonds (distance) C4'-P energy: -25.263
bonds (distance) P-C4' energy: -21.027
flat angles C4'-P-C4' energy: -30.549
flat angles P-C4'-P energy: -20.804
tors. eta vs tors. theta energy: -47.455
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -535.525293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.525293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.716259 (E_RNA)
where:
Base-Base interactions energy: -396.008
where: short stacking energy: -156.815
Base-Backbone interact. energy: -0.215
local terms energy: -139.492987
where:
bonds (distance) C4'-P energy: -19.908
bonds (distance) P-C4' energy: -21.175
flat angles C4'-P-C4' energy: -30.248
flat angles P-C4'-P energy: -22.373
tors. eta vs tors. theta energy: -45.788
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: 6, replica: 2
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -526.638372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.638372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.730015 (E_RNA)
where:
Base-Base interactions energy: -390.581
where: short stacking energy: -151.037
Base-Backbone interact. energy: -0.026
local terms energy: -136.122961
where:
bonds (distance) C4'-P energy: -15.740
bonds (distance) P-C4' energy: -25.838
flat angles C4'-P-C4' energy: -23.053
flat angles P-C4'-P energy: -26.603
tors. eta vs tors. theta energy: -44.888
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: 7, replica: 10
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -519.001983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.001983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.320747 (E_RNA)
where:
Base-Base interactions energy: -377.332
where: short stacking energy: -149.091
Base-Backbone interact. energy: -0.004
local terms energy: -143.067588
where:
bonds (distance) C4'-P energy: -29.663
bonds (distance) P-C4' energy: -29.730
flat angles C4'-P-C4' energy: -27.700
flat angles P-C4'-P energy: -11.169
tors. eta vs tors. theta energy: -44.806
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -522.836185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.836185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.537763 (E_RNA)
where:
Base-Base interactions energy: -370.322
where: short stacking energy: -146.493
Base-Backbone interact. energy: -0.001
local terms energy: -153.214761
where:
bonds (distance) C4'-P energy: -27.588
bonds (distance) P-C4' energy: -31.781
flat angles C4'-P-C4' energy: -30.627
flat angles P-C4'-P energy: -17.472
tors. eta vs tors. theta energy: -45.747
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: 5
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -506.864528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.864528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.312657 (E_RNA)
where:
Base-Base interactions energy: -373.072
where: short stacking energy: -142.947
Base-Backbone interact. energy: -0.041
local terms energy: -136.145601
where:
bonds (distance) C4'-P energy: -24.095
bonds (distance) P-C4' energy: -21.096
flat angles C4'-P-C4' energy: -30.986
flat angles P-C4'-P energy: -15.892
tors. eta vs tors. theta energy: -44.077
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -420.797052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.797052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.855669 (E_RNA)
where:
Base-Base interactions energy: -306.215
where: short stacking energy: -119.179
Base-Backbone interact. energy: -0.555
local terms energy: -120.085480
where:
bonds (distance) C4'-P energy: -26.106
bonds (distance) P-C4' energy: -25.833
flat angles C4'-P-C4' energy: -25.019
flat angles P-C4'-P energy: -11.977
tors. eta vs tors. theta energy: -31.150
Dist. restrs. and SS energy: 6.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -574.090041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.090041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.357194 (E_RNA)
where:
Base-Base interactions energy: -409.536
where: short stacking energy: -162.776
Base-Backbone interact. energy: -0.214
local terms energy: -164.606518
where:
bonds (distance) C4'-P energy: -33.409
bonds (distance) P-C4' energy: -23.594
flat angles C4'-P-C4' energy: -36.416
flat angles P-C4'-P energy: -22.321
tors. eta vs tors. theta energy: -48.867
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -569.768679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.768679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.220278 (E_RNA)
where:
Base-Base interactions energy: -411.828
where: short stacking energy: -169.249
Base-Backbone interact. energy: -0.005
local terms energy: -158.386504
where:
bonds (distance) C4'-P energy: -28.603
bonds (distance) P-C4' energy: -25.218
flat angles C4'-P-C4' energy: -30.473
flat angles P-C4'-P energy: -23.357
tors. eta vs tors. theta energy: -50.737
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -555.160586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.160586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.246768 (E_RNA)
where:
Base-Base interactions energy: -402.640
where: short stacking energy: -159.534
Base-Backbone interact. energy: -0.055
local terms energy: -152.551683
where:
bonds (distance) C4'-P energy: -20.241
bonds (distance) P-C4' energy: -30.873
flat angles C4'-P-C4' energy: -30.342
flat angles P-C4'-P energy: -23.968
tors. eta vs tors. theta energy: -47.128
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: 4, replica: 4
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -549.555805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.555805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.892788 (E_RNA)
where:
Base-Base interactions energy: -394.912
where: short stacking energy: -153.136
Base-Backbone interact. energy: -0.125
local terms energy: -155.897770
where:
bonds (distance) C4'-P energy: -23.700
bonds (distance) P-C4' energy: -33.316
flat angles C4'-P-C4' energy: -29.468
flat angles P-C4'-P energy: -22.489
tors. eta vs tors. theta energy: -46.925
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -540.096077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.096077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.227973 (E_RNA)
where:
Base-Base interactions energy: -393.407
where: short stacking energy: -160.191
Base-Backbone interact. energy: -0.027
local terms energy: -146.793588
where:
bonds (distance) C4'-P energy: -21.078
bonds (distance) P-C4' energy: -23.315
flat angles C4'-P-C4' energy: -32.991
flat angles P-C4'-P energy: -22.169
tors. eta vs tors. theta energy: -47.241
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: 10
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -529.391351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.391351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.699396 (E_RNA)
where:
Base-Base interactions energy: -390.614
where: short stacking energy: -156.850
Base-Backbone interact. energy: -0.174
local terms energy: -138.911477
where:
bonds (distance) C4'-P energy: -18.428
bonds (distance) P-C4' energy: -21.003
flat angles C4'-P-C4' energy: -31.398
flat angles P-C4'-P energy: -18.798
tors. eta vs tors. theta energy: -49.283
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: 2
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -525.966009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.966009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.476043 (E_RNA)
where:
Base-Base interactions energy: -380.138
where: short stacking energy: -142.050
Base-Backbone interact. energy: -0.084
local terms energy: -146.254701
where:
bonds (distance) C4'-P energy: -23.229
bonds (distance) P-C4' energy: -24.234
flat angles C4'-P-C4' energy: -30.418
flat angles P-C4'-P energy: -25.286
tors. eta vs tors. theta energy: -43.088
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: 5
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -518.579495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.579495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.069384 (E_RNA)
where:
Base-Base interactions energy: -375.535
where: short stacking energy: -145.845
Base-Backbone interact. energy: -0.019
local terms energy: -143.971212
where:
bonds (distance) C4'-P energy: -20.819
bonds (distance) P-C4' energy: -29.827
flat angles C4'-P-C4' energy: -30.567
flat angles P-C4'-P energy: -19.188
tors. eta vs tors. theta energy: -43.570
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -509.794926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.794926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.070830 (E_RNA)
where:
Base-Base interactions energy: -376.693
where: short stacking energy: -146.372
Base-Backbone interact. energy: -0.001
local terms energy: -133.376741
where:
bonds (distance) C4'-P energy: -18.553
bonds (distance) P-C4' energy: -25.234
flat angles C4'-P-C4' energy: -27.535
flat angles P-C4'-P energy: -21.355
tors. eta vs tors. theta energy: -40.699
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: 10, replica: 6
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -416.971012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.971012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.631457 (E_RNA)
where:
Base-Base interactions energy: -307.850
where: short stacking energy: -111.170
Base-Backbone interact. energy: -0.232
local terms energy: -109.549556
where:
bonds (distance) C4'-P energy: -19.168
bonds (distance) P-C4' energy: -21.365
flat angles C4'-P-C4' energy: -25.884
flat angles P-C4'-P energy: -14.716
tors. eta vs tors. theta energy: -28.416
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -578.073967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.073967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.179759 (E_RNA)
where:
Base-Base interactions energy: -410.160
where: short stacking energy: -166.564
Base-Backbone interact. energy: -0.156
local terms energy: -167.863193
where:
bonds (distance) C4'-P energy: -22.766
bonds (distance) P-C4' energy: -31.396
flat angles C4'-P-C4' energy: -34.393
flat angles P-C4'-P energy: -27.314
tors. eta vs tors. theta energy: -51.995
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: 8
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -565.513510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.513510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.725399 (E_RNA)
where:
Base-Base interactions energy: -406.839
where: short stacking energy: -157.854
Base-Backbone interact. energy: -0.251
local terms energy: -158.636065
where:
bonds (distance) C4'-P energy: -27.312
bonds (distance) P-C4' energy: -26.404
flat angles C4'-P-C4' energy: -31.707
flat angles P-C4'-P energy: -24.235
tors. eta vs tors. theta energy: -48.978
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -543.857683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.857683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.944402 (E_RNA)
where:
Base-Base interactions energy: -392.221
where: short stacking energy: -154.893
Base-Backbone interact. energy: -0.018
local terms energy: -151.919416
where:
bonds (distance) C4'-P energy: -26.647
bonds (distance) P-C4' energy: -28.216
flat angles C4'-P-C4' energy: -28.645
flat angles P-C4'-P energy: -24.852
tors. eta vs tors. theta energy: -43.559
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -560.196220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.196220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.486655 (E_RNA)
where:
Base-Base interactions energy: -406.497
where: short stacking energy: -158.850
Base-Backbone interact. energy: -0.028
local terms energy: -154.074770
where:
bonds (distance) C4'-P energy: -23.349
bonds (distance) P-C4' energy: -22.797
flat angles C4'-P-C4' energy: -31.903
flat angles P-C4'-P energy: -25.353
tors. eta vs tors. theta energy: -50.673
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -539.787578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.787578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.027314 (E_RNA)
where:
Base-Base interactions energy: -390.756
where: short stacking energy: -149.004
Base-Backbone interact. energy: -0.058
local terms energy: -149.317519
where:
bonds (distance) C4'-P energy: -22.864
bonds (distance) P-C4' energy: -30.695
flat angles C4'-P-C4' energy: -30.636
flat angles P-C4'-P energy: -20.324
tors. eta vs tors. theta energy: -44.798
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -527.004340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.004340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.965911 (E_RNA)
where:
Base-Base interactions energy: -388.341
where: short stacking energy: -154.216
Base-Backbone interact. energy: -0.002
local terms energy: -139.623196
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -15.012
flat angles C4'-P-C4' energy: -27.786
flat angles P-C4'-P energy: -21.653
tors. eta vs tors. theta energy: -46.524
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: 5
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -525.722485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.722485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.202831 (E_RNA)
where:
Base-Base interactions energy: -379.054
where: short stacking energy: -146.069
Base-Backbone interact. energy: -0.110
local terms energy: -147.038530
where:
bonds (distance) C4'-P energy: -28.399
bonds (distance) P-C4' energy: -24.462
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -17.038
tors. eta vs tors. theta energy: -46.683
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: 2
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -496.093287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.093287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.400326 (E_RNA)
where:
Base-Base interactions energy: -372.969
where: short stacking energy: -139.580
Base-Backbone interact. energy: -0.344
local terms energy: -126.152572
where:
bonds (distance) C4'-P energy: -23.611
bonds (distance) P-C4' energy: -17.598
flat angles C4'-P-C4' energy: -22.952
flat angles P-C4'-P energy: -19.002
tors. eta vs tors. theta energy: -42.989
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.065 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -487.102798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.102798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.396503 (E_RNA)
where:
Base-Base interactions energy: -367.441
where: short stacking energy: -140.269
Base-Backbone interact. energy: -0.121
local terms energy: -119.834973
where:
bonds (distance) C4'-P energy: -15.906
bonds (distance) P-C4' energy: -15.898
flat angles C4'-P-C4' energy: -24.922
flat angles P-C4'-P energy: -18.974
tors. eta vs tors. theta energy: -44.134
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: 178
Temperature: 1.350000
Total energy: -394.546678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.546678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.974502 (E_RNA)
where:
Base-Base interactions energy: -286.353
where: short stacking energy: -105.751
Base-Backbone interact. energy: -0.495
local terms energy: -114.125970
where:
bonds (distance) C4'-P energy: -17.706
bonds (distance) P-C4' energy: -24.806
flat angles C4'-P-C4' energy: -24.691
flat angles P-C4'-P energy: -17.684
tors. eta vs tors. theta energy: -29.239
Dist. restrs. and SS energy: 6.428 (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: 9
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -574.177648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.177648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.261599 (E_RNA)
where:
Base-Base interactions energy: -418.900
where: short stacking energy: -165.291
Base-Backbone interact. energy: -0.001
local terms energy: -155.360547
where:
bonds (distance) C4'-P energy: -25.855
bonds (distance) P-C4' energy: -27.317
flat angles C4'-P-C4' energy: -31.096
flat angles P-C4'-P energy: -23.617
tors. eta vs tors. theta energy: -47.476
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: 8
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -565.797146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.797146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.952034 (E_RNA)
where:
Base-Base interactions energy: -408.683
where: short stacking energy: -162.329
Base-Backbone interact. energy: 0.006
local terms energy: -157.274468
where:
bonds (distance) C4'-P energy: -23.842
bonds (distance) P-C4' energy: -29.986
flat angles C4'-P-C4' energy: -34.640
flat angles P-C4'-P energy: -18.479
tors. eta vs tors. theta energy: -50.327
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -553.202928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.202928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.240215 (E_RNA)
where:
Base-Base interactions energy: -397.544
where: short stacking energy: -159.632
Base-Backbone interact. energy: -0.250
local terms energy: -155.445524
where:
bonds (distance) C4'-P energy: -25.311
bonds (distance) P-C4' energy: -29.781
flat angles C4'-P-C4' energy: -30.978
flat angles P-C4'-P energy: -20.687
tors. eta vs tors. theta energy: -48.689
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: 10
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -556.339858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.339858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.530966 (E_RNA)
where:
Base-Base interactions energy: -400.781
where: short stacking energy: -159.418
Base-Backbone interact. energy: 0.757
local terms energy: -156.506889
where:
bonds (distance) C4'-P energy: -32.577
bonds (distance) P-C4' energy: -20.700
flat angles C4'-P-C4' energy: -31.139
flat angles P-C4'-P energy: -21.411
tors. eta vs tors. theta energy: -50.680
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: 1
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -538.207766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.207766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.105265 (E_RNA)
where:
Base-Base interactions energy: -391.674
where: short stacking energy: -158.886
Base-Backbone interact. energy: -0.784
local terms energy: -146.647942
where:
bonds (distance) C4'-P energy: -21.816
bonds (distance) P-C4' energy: -26.134
flat angles C4'-P-C4' energy: -30.122
flat angles P-C4'-P energy: -22.022
tors. eta vs tors. theta energy: -46.554
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: 6, replica: 5
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -543.579140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.579140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.937856 (E_RNA)
where:
Base-Base interactions energy: -384.534
where: short stacking energy: -150.601
Base-Backbone interact. energy: -1.877
local terms energy: -157.526792
where:
bonds (distance) C4'-P energy: -22.116
bonds (distance) P-C4' energy: -32.054
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -24.716
tors. eta vs tors. theta energy: -46.165
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -515.729198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.729198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.861424 (E_RNA)
where:
Base-Base interactions energy: -387.252
where: short stacking energy: -147.135
Base-Backbone interact. energy: -0.006
local terms energy: -128.603863
where:
bonds (distance) C4'-P energy: -17.005
bonds (distance) P-C4' energy: -30.659
flat angles C4'-P-C4' energy: -20.668
flat angles P-C4'-P energy: -18.069
tors. eta vs tors. theta energy: -42.203
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: 8, replica: 2
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -496.004069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.004069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.215119 (E_RNA)
where:
Base-Base interactions energy: -365.799
where: short stacking energy: -136.313
Base-Backbone interact. energy: -0.011
local terms energy: -130.405609
where:
bonds (distance) C4'-P energy: -25.238
bonds (distance) P-C4' energy: -14.921
flat angles C4'-P-C4' energy: -26.433
flat angles P-C4'-P energy: -18.252
tors. eta vs tors. theta energy: -45.562
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: 3
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -502.984341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.984341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.084377 (E_RNA)
where:
Base-Base interactions energy: -362.727
where: short stacking energy: -144.427
Base-Backbone interact. energy: 1.124
local terms energy: -141.481400
where:
bonds (distance) C4'-P energy: -26.827
bonds (distance) P-C4' energy: -27.150
flat angles C4'-P-C4' energy: -26.761
flat angles P-C4'-P energy: -18.561
tors. eta vs tors. theta energy: -42.183
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: 10, replica: 6
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -436.861738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.861738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.733403 (E_RNA)
where:
Base-Base interactions energy: -316.926
where: short stacking energy: -102.401
Base-Backbone interact. energy: 5.040
local terms energy: -130.847970
where:
bonds (distance) C4'-P energy: -20.021
bonds (distance) P-C4' energy: -28.192
flat angles C4'-P-C4' energy: -27.952
flat angles P-C4'-P energy: -19.370
tors. eta vs tors. theta energy: -35.313
Dist. restrs. and SS energy: 5.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -567.963273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.963273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.092430 (E_RNA)
where:
Base-Base interactions energy: -400.341
where: short stacking energy: -157.304
Base-Backbone interact. energy: -0.003
local terms energy: -167.748518
where:
bonds (distance) C4'-P energy: -28.475
bonds (distance) P-C4' energy: -31.135
flat angles C4'-P-C4' energy: -32.919
flat angles P-C4'-P energy: -27.174
tors. eta vs tors. theta energy: -48.047
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: 2, replica: 9
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -560.919193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.919193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.194187 (E_RNA)
where:
Base-Base interactions energy: -410.390
where: short stacking energy: -165.853
Base-Backbone interact. energy: -0.017
local terms energy: -150.787214
where:
bonds (distance) C4'-P energy: -21.369
bonds (distance) P-C4' energy: -25.257
flat angles C4'-P-C4' energy: -31.407
flat angles P-C4'-P energy: -25.716
tors. eta vs tors. theta energy: -47.038
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -553.401554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.401554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.887451 (E_RNA)
where:
Base-Base interactions energy: -395.027
where: short stacking energy: -159.715
Base-Backbone interact. energy: -0.005
local terms energy: -159.903048
where:
bonds (distance) C4'-P energy: -30.267
bonds (distance) P-C4' energy: -32.266
flat angles C4'-P-C4' energy: -31.456
flat angles P-C4'-P energy: -16.650
tors. eta vs tors. theta energy: -49.263
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -532.598110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.598110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.912656 (E_RNA)
where:
Base-Base interactions energy: -394.627
where: short stacking energy: -153.688
Base-Backbone interact. energy: -0.476
local terms energy: -137.809562
where:
bonds (distance) C4'-P energy: -26.102
bonds (distance) P-C4' energy: -24.335
flat angles C4'-P-C4' energy: -22.934
flat angles P-C4'-P energy: -16.334
tors. eta vs tors. theta energy: -48.105
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: 5, replica: 5
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -548.860774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.860774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.308763 (E_RNA)
where:
Base-Base interactions energy: -388.636
where: short stacking energy: -149.522
Base-Backbone interact. energy: -0.015
local terms energy: -160.657174
where:
bonds (distance) C4'-P energy: -28.359
bonds (distance) P-C4' energy: -30.787
flat angles C4'-P-C4' energy: -32.520
flat angles P-C4'-P energy: -18.440
tors. eta vs tors. theta energy: -50.551
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: 1
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -539.228767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.228767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.871171 (E_RNA)
where:
Base-Base interactions energy: -387.982
where: short stacking energy: -151.256
Base-Backbone interact. energy: -0.290
local terms energy: -151.598879
where:
bonds (distance) C4'-P energy: -22.959
bonds (distance) P-C4' energy: -33.577
flat angles C4'-P-C4' energy: -28.786
flat angles P-C4'-P energy: -19.587
tors. eta vs tors. theta energy: -46.690
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -511.109299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.109299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.026654 (E_RNA)
where:
Base-Base interactions energy: -368.373
where: short stacking energy: -146.130
Base-Backbone interact. energy: -0.007
local terms energy: -143.646401
where:
bonds (distance) C4'-P energy: -22.391
bonds (distance) P-C4' energy: -26.376
flat angles C4'-P-C4' energy: -29.256
flat angles P-C4'-P energy: -17.054
tors. eta vs tors. theta energy: -48.569
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: 8, replica: 7
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -514.058792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.058792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.218358 (E_RNA)
where:
Base-Base interactions energy: -379.742
where: short stacking energy: -143.358
Base-Backbone interact. energy: -0.414
local terms energy: -135.062843
where:
bonds (distance) C4'-P energy: -23.734
bonds (distance) P-C4' energy: -22.618
flat angles C4'-P-C4' energy: -28.007
flat angles P-C4'-P energy: -19.125
tors. eta vs tors. theta energy: -41.579
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -523.432228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.432228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.737725 (E_RNA)
where:
Base-Base interactions energy: -377.949
where: short stacking energy: -148.024
Base-Backbone interact. energy: -0.021
local terms energy: -145.767678
where:
bonds (distance) C4'-P energy: -19.114
bonds (distance) P-C4' energy: -29.252
flat angles C4'-P-C4' energy: -27.260
flat angles P-C4'-P energy: -20.116
tors. eta vs tors. theta energy: -50.025
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: 6
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -454.334403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.334403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.293715 (E_RNA)
where:
Base-Base interactions energy: -340.679
where: short stacking energy: -131.539
Base-Backbone interact. energy: 4.168
local terms energy: -120.782265
where:
bonds (distance) C4'-P energy: -23.678
bonds (distance) P-C4' energy: -14.762
flat angles C4'-P-C4' energy: -29.642
flat angles P-C4'-P energy: -13.656
tors. eta vs tors. theta energy: -39.043
Dist. restrs. and SS energy: 2.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -571.759044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.759044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.012426 (E_RNA)
where:
Base-Base interactions energy: -414.235
where: short stacking energy: -167.460
Base-Backbone interact. energy: -0.049
local terms energy: -157.728603
where:
bonds (distance) C4'-P energy: -30.253
bonds (distance) P-C4' energy: -26.865
flat angles C4'-P-C4' energy: -33.104
flat angles P-C4'-P energy: -19.105
tors. eta vs tors. theta energy: -48.401
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -566.328919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.328919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.871415 (E_RNA)
where:
Base-Base interactions energy: -409.748
where: short stacking energy: -160.306
Base-Backbone interact. energy: -0.026
local terms energy: -159.284993
where:
bonds (distance) C4'-P energy: -22.197
bonds (distance) P-C4' energy: -30.808
flat angles C4'-P-C4' energy: -33.426
flat angles P-C4'-P energy: -24.215
tors. eta vs tors. theta energy: -48.639
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.187 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -568.217865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.217865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.304697 (E_RNA)
where:
Base-Base interactions energy: -405.058
where: short stacking energy: -163.201
Base-Backbone interact. energy: -0.004
local terms energy: -163.242497
where:
bonds (distance) C4'-P energy: -28.532
bonds (distance) P-C4' energy: -28.473
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -26.952
tors. eta vs tors. theta energy: -47.453
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: 181
Temperature: 1.050000
Total energy: -561.158690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.158690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.319966 (E_RNA)
where:
Base-Base interactions energy: -400.666
where: short stacking energy: -164.292
Base-Backbone interact. energy: -0.023
local terms energy: -160.957409
where:
bonds (distance) C4'-P energy: -25.575
bonds (distance) P-C4' energy: -28.938
flat angles C4'-P-C4' energy: -32.187
flat angles P-C4'-P energy: -26.385
tors. eta vs tors. theta energy: -47.872
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -514.732991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.732991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.184965 (E_RNA)
where:
Base-Base interactions energy: -370.953
where: short stacking energy: -144.154
Base-Backbone interact. energy: -0.638
local terms energy: -143.593767
where:
bonds (distance) C4'-P energy: -22.857
bonds (distance) P-C4' energy: -27.307
flat angles C4'-P-C4' energy: -30.094
flat angles P-C4'-P energy: -19.393
tors. eta vs tors. theta energy: -43.943
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -521.573550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.573550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.809453 (E_RNA)
where:
Base-Base interactions energy: -393.214
where: short stacking energy: -155.289
Base-Backbone interact. energy: -0.003
local terms energy: -128.592813
where:
bonds (distance) C4'-P energy: -21.341
bonds (distance) P-C4' energy: -20.521
flat angles C4'-P-C4' energy: -22.806
flat angles P-C4'-P energy: -21.007
tors. eta vs tors. theta energy: -42.918
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: 1
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -523.242862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.242862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.759118 (E_RNA)
where:
Base-Base interactions energy: -374.487
where: short stacking energy: -146.668
Base-Backbone interact. energy: -0.010
local terms energy: -149.739758
where:
bonds (distance) C4'-P energy: -22.250
bonds (distance) P-C4' energy: -33.868
flat angles C4'-P-C4' energy: -25.592
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -44.383
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -520.517858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.517858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.995816 (E_RNA)
where:
Base-Base interactions energy: -376.115
where: short stacking energy: -148.674
Base-Backbone interact. energy: -0.036
local terms energy: -144.845167
where:
bonds (distance) C4'-P energy: -21.746
bonds (distance) P-C4' energy: -22.431
flat angles C4'-P-C4' energy: -30.823
flat angles P-C4'-P energy: -24.846
tors. eta vs tors. theta energy: -45.000
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -485.778787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.778787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.210072 (E_RNA)
where:
Base-Base interactions energy: -368.068
where: short stacking energy: -135.899
Base-Backbone interact. energy: -0.113
local terms energy: -118.029161
where:
bonds (distance) C4'-P energy: -18.466
bonds (distance) P-C4' energy: -20.996
flat angles C4'-P-C4' energy: -21.830
flat angles P-C4'-P energy: -13.814
tors. eta vs tors. theta energy: -42.923
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: 10, replica: 6
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -449.005467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.005467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.122985 (E_RNA)
where:
Base-Base interactions energy: -326.204
where: short stacking energy: -123.427
Base-Backbone interact. energy: 2.569
local terms energy: -126.487970
where:
bonds (distance) C4'-P energy: -15.787
bonds (distance) P-C4' energy: -25.878
flat angles C4'-P-C4' energy: -28.977
flat angles P-C4'-P energy: -19.959
tors. eta vs tors. theta energy: -35.887
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -576.175700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.175700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.326595 (E_RNA)
where:
Base-Base interactions energy: -405.479
where: short stacking energy: -165.110
Base-Backbone interact. energy: -0.002
local terms energy: -171.519049
where:
bonds (distance) C4'-P energy: -29.261
bonds (distance) P-C4' energy: -32.902
flat angles C4'-P-C4' energy: -32.445
flat angles P-C4'-P energy: -25.560
tors. eta vs tors. theta energy: -51.351
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -565.989265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.989265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.349678 (E_RNA)
where:
Base-Base interactions energy: -404.779
where: short stacking energy: -159.082
Base-Backbone interact. energy: -0.001
local terms energy: -161.569467
where:
bonds (distance) C4'-P energy: -30.160
bonds (distance) P-C4' energy: -30.138
flat angles C4'-P-C4' energy: -27.771
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -50.254
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -552.688270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.688270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.964483 (E_RNA)
where:
Base-Base interactions energy: -403.203
where: short stacking energy: -162.059
Base-Backbone interact. energy: -0.258
local terms energy: -149.503332
where:
bonds (distance) C4'-P energy: -26.425
bonds (distance) P-C4' energy: -24.607
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -19.330
tors. eta vs tors. theta energy: -48.207
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -550.708191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.708191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.881167 (E_RNA)
where:
Base-Base interactions energy: -400.372
where: short stacking energy: -162.984
Base-Backbone interact. energy: -0.001
local terms energy: -150.508627
where:
bonds (distance) C4'-P energy: -21.729
bonds (distance) P-C4' energy: -27.586
flat angles C4'-P-C4' energy: -27.638
flat angles P-C4'-P energy: -25.147
tors. eta vs tors. theta energy: -48.409
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: 2
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -535.003723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.003723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.304226 (E_RNA)
where:
Base-Base interactions energy: -396.028
where: short stacking energy: -155.785
Base-Backbone interact. energy: -0.012
local terms energy: -139.264028
where:
bonds (distance) C4'-P energy: -17.148
bonds (distance) P-C4' energy: -17.671
flat angles C4'-P-C4' energy: -32.175
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -48.094
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: 4
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -520.872678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.872678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.969953 (E_RNA)
where:
Base-Base interactions energy: -375.025
where: short stacking energy: -148.185
Base-Backbone interact. energy: -0.005
local terms energy: -146.939915
where:
bonds (distance) C4'-P energy: -25.548
bonds (distance) P-C4' energy: -22.868
flat angles C4'-P-C4' energy: -30.213
flat angles P-C4'-P energy: -19.160
tors. eta vs tors. theta energy: -49.151
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -513.033857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.033857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.256499 (E_RNA)
where:
Base-Base interactions energy: -373.237
where: short stacking energy: -144.917
Base-Backbone interact. energy: -0.062
local terms energy: -139.957276
where:
bonds (distance) C4'-P energy: -26.690
bonds (distance) P-C4' energy: -24.653
flat angles C4'-P-C4' energy: -25.517
flat angles P-C4'-P energy: -18.716
tors. eta vs tors. theta energy: -44.382
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: 8, replica: 1
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -526.041099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.041099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.418309 (E_RNA)
where:
Base-Base interactions energy: -373.196
where: short stacking energy: -141.257
Base-Backbone interact. energy: -0.203
local terms energy: -153.019036
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -29.045
flat angles C4'-P-C4' energy: -27.436
flat angles P-C4'-P energy: -22.320
tors. eta vs tors. theta energy: -49.562
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: 9, replica: 7
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -489.109634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.109634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.415586 (E_RNA)
where:
Base-Base interactions energy: -357.396
where: short stacking energy: -138.368
Base-Backbone interact. energy: -0.041
local terms energy: -133.473053
where:
bonds (distance) C4'-P energy: -21.375
bonds (distance) P-C4' energy: -24.851
flat angles C4'-P-C4' energy: -25.826
flat angles P-C4'-P energy: -19.630
tors. eta vs tors. theta energy: -41.791
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -446.112825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.112825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.271960 (E_RNA)
where:
Base-Base interactions energy: -334.639
where: short stacking energy: -129.973
Base-Backbone interact. energy: 2.921
local terms energy: -120.553698
where:
bonds (distance) C4'-P energy: -19.079
bonds (distance) P-C4' energy: -26.097
flat angles C4'-P-C4' energy: -22.748
flat angles P-C4'-P energy: -17.378
tors. eta vs tors. theta energy: -35.252
Dist. restrs. and SS energy: 6.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -580.954007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.954007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.152929 (E_RNA)
where:
Base-Base interactions energy: -419.120
where: short stacking energy: -163.405
Base-Backbone interact. energy: -0.020
local terms energy: -163.329469
where:
bonds (distance) C4'-P energy: -26.633
bonds (distance) P-C4' energy: -27.997
flat angles C4'-P-C4' energy: -33.551
flat angles P-C4'-P energy: -25.046
tors. eta vs tors. theta energy: -50.103
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -560.424825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.424825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.591487 (E_RNA)
where:
Base-Base interactions energy: -398.202
where: short stacking energy: -158.441
Base-Backbone interact. energy: -0.161
local terms energy: -162.228207
where:
bonds (distance) C4'-P energy: -28.519
bonds (distance) P-C4' energy: -24.759
flat angles C4'-P-C4' energy: -32.886
flat angles P-C4'-P energy: -26.772
tors. eta vs tors. theta energy: -49.292
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -560.378477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.378477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.438901 (E_RNA)
where:
Base-Base interactions energy: -402.118
where: short stacking energy: -160.084
Base-Backbone interact. energy: -0.159
local terms energy: -158.162488
where:
bonds (distance) C4'-P energy: -28.743
bonds (distance) P-C4' energy: -31.951
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -21.916
tors. eta vs tors. theta energy: -48.858
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: 9
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -558.000217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.000217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.149560 (E_RNA)
where:
Base-Base interactions energy: -398.668
where: short stacking energy: -153.895
Base-Backbone interact. energy: -0.001
local terms energy: -159.481152
where:
bonds (distance) C4'-P energy: -30.876
bonds (distance) P-C4' energy: -23.024
flat angles C4'-P-C4' energy: -30.712
flat angles P-C4'-P energy: -24.464
tors. eta vs tors. theta energy: -50.405
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: 5, replica: 2
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -544.624087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.624087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.006263 (E_RNA)
where:
Base-Base interactions energy: -386.641
where: short stacking energy: -155.216
Base-Backbone interact. energy: -0.000
local terms energy: -158.365095
where:
bonds (distance) C4'-P energy: -21.284
bonds (distance) P-C4' energy: -32.389
flat angles C4'-P-C4' energy: -32.446
flat angles P-C4'-P energy: -23.528
tors. eta vs tors. theta energy: -48.717
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: 4
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -518.766573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.766573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.916487 (E_RNA)
where:
Base-Base interactions energy: -373.868
where: short stacking energy: -148.299
Base-Backbone interact. energy: -0.269
local terms energy: -145.779555
where:
bonds (distance) C4'-P energy: -22.757
bonds (distance) P-C4' energy: -28.399
flat angles C4'-P-C4' energy: -27.503
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -45.843
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -515.641616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.641616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.145131 (E_RNA)
where:
Base-Base interactions energy: -366.960
where: short stacking energy: -137.643
Base-Backbone interact. energy: -0.009
local terms energy: -149.176344
where:
bonds (distance) C4'-P energy: -27.795
bonds (distance) P-C4' energy: -28.478
flat angles C4'-P-C4' energy: -24.674
flat angles P-C4'-P energy: -21.545
tors. eta vs tors. theta energy: -46.685
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -521.566991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.566991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.419309 (E_RNA)
where:
Base-Base interactions energy: -374.254
where: short stacking energy: -148.370
Base-Backbone interact. energy: -0.267
local terms energy: -147.898552
where:
bonds (distance) C4'-P energy: -24.391
bonds (distance) P-C4' energy: -29.346
flat angles C4'-P-C4' energy: -26.702
flat angles P-C4'-P energy: -21.001
tors. eta vs tors. theta energy: -46.459
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -508.634213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.634213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.315911 (E_RNA)
where:
Base-Base interactions energy: -370.600
where: short stacking energy: -147.283
Base-Backbone interact. energy: -0.184
local terms energy: -138.532685
where:
bonds (distance) C4'-P energy: -17.243
bonds (distance) P-C4' energy: -22.575
flat angles C4'-P-C4' energy: -29.842
flat angles P-C4'-P energy: -20.358
tors. eta vs tors. theta energy: -48.514
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -463.257920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.257920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.005897 (E_RNA)
where:
Base-Base interactions energy: -342.216
where: short stacking energy: -128.752
Base-Backbone interact. energy: 0.014
local terms energy: -123.804352
where:
bonds (distance) C4'-P energy: -20.265
bonds (distance) P-C4' energy: -15.690
flat angles C4'-P-C4' energy: -30.465
flat angles P-C4'-P energy: -19.017
tors. eta vs tors. theta energy: -38.368
Dist. restrs. and SS energy: 2.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -579.799675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.799675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.010396 (E_RNA)
where:
Base-Base interactions energy: -416.540
where: short stacking energy: -167.046
Base-Backbone interact. energy: -0.001
local terms energy: -163.469536
where:
bonds (distance) C4'-P energy: -27.461
bonds (distance) P-C4' energy: -27.698
flat angles C4'-P-C4' energy: -32.264
flat angles P-C4'-P energy: -25.153
tors. eta vs tors. theta energy: -50.893
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: 10
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -570.132033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.132033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.495190 (E_RNA)
where:
Base-Base interactions energy: -403.648
where: short stacking energy: -161.981
Base-Backbone interact. energy: -0.003
local terms energy: -167.310256
where:
bonds (distance) C4'-P energy: -28.933
bonds (distance) P-C4' energy: -25.290
flat angles C4'-P-C4' energy: -35.303
flat angles P-C4'-P energy: -28.052
tors. eta vs tors. theta energy: -49.733
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -563.736945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.736945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.003333 (E_RNA)
where:
Base-Base interactions energy: -402.202
where: short stacking energy: -160.565
Base-Backbone interact. energy: -0.008
local terms energy: -161.792860
where:
bonds (distance) C4'-P energy: -27.206
bonds (distance) P-C4' energy: -29.613
flat angles C4'-P-C4' energy: -30.522
flat angles P-C4'-P energy: -25.186
tors. eta vs tors. theta energy: -49.265
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: 184
Temperature: 1.050000
Total energy: -553.503963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.503963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.810282 (E_RNA)
where:
Base-Base interactions energy: -399.334
where: short stacking energy: -156.879
Base-Backbone interact. energy: -0.123
local terms energy: -154.353532
where:
bonds (distance) C4'-P energy: -22.541
bonds (distance) P-C4' energy: -28.832
flat angles C4'-P-C4' energy: -31.194
flat angles P-C4'-P energy: -24.242
tors. eta vs tors. theta energy: -47.545
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: 4
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -544.943932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.943932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.394642 (E_RNA)
where:
Base-Base interactions energy: -392.918
where: short stacking energy: -157.881
Base-Backbone interact. energy: -0.323
local terms energy: -152.153839
where:
bonds (distance) C4'-P energy: -18.124
bonds (distance) P-C4' energy: -27.830
flat angles C4'-P-C4' energy: -34.133
flat angles P-C4'-P energy: -23.888
tors. eta vs tors. theta energy: -48.179
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -533.002842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.002842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.423021 (E_RNA)
where:
Base-Base interactions energy: -383.531
where: short stacking energy: -147.666
Base-Backbone interact. energy: -0.049
local terms energy: -149.842407
where:
bonds (distance) C4'-P energy: -25.050
bonds (distance) P-C4' energy: -28.823
flat angles C4'-P-C4' energy: -28.926
flat angles P-C4'-P energy: -20.465
tors. eta vs tors. theta energy: -46.579
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: 7, replica: 7
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -508.714861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.714861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.339614 (E_RNA)
where:
Base-Base interactions energy: -385.038
where: short stacking energy: -150.631
Base-Backbone interact. energy: -0.052
local terms energy: -124.740418
where:
bonds (distance) C4'-P energy: -14.991
bonds (distance) P-C4' energy: -11.731
flat angles C4'-P-C4' energy: -24.863
flat angles P-C4'-P energy: -27.847
tors. eta vs tors. theta energy: -45.309
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -522.923299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.923299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.274496 (E_RNA)
where:
Base-Base interactions energy: -383.164
where: short stacking energy: -144.434
Base-Backbone interact. energy: -0.006
local terms energy: -140.104238
where:
bonds (distance) C4'-P energy: -16.564
bonds (distance) P-C4' energy: -28.491
flat angles C4'-P-C4' energy: -29.994
flat angles P-C4'-P energy: -18.827
tors. eta vs tors. theta energy: -46.229
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: 1
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -504.590185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.590185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.033130 (E_RNA)
where:
Base-Base interactions energy: -369.232
where: short stacking energy: -143.339
Base-Backbone interact. energy: -0.043
local terms energy: -135.758307
where:
bonds (distance) C4'-P energy: -20.729
bonds (distance) P-C4' energy: -29.676
flat angles C4'-P-C4' energy: -26.393
flat angles P-C4'-P energy: -18.293
tors. eta vs tors. theta energy: -40.667
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -458.655942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.655942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.426142 (E_RNA)
where:
Base-Base interactions energy: -328.130
where: short stacking energy: -126.096
Base-Backbone interact. energy: 2.519
local terms energy: -133.814937
where:
bonds (distance) C4'-P energy: -20.857
bonds (distance) P-C4' energy: -28.707
flat angles C4'-P-C4' energy: -29.067
flat angles P-C4'-P energy: -20.161
tors. eta vs tors. theta energy: -35.023
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -577.138778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.138778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.269255 (E_RNA)
where:
Base-Base interactions energy: -414.505
where: short stacking energy: -166.718
Base-Backbone interact. energy: -0.001
local terms energy: -162.763179
where:
bonds (distance) C4'-P energy: -29.050
bonds (distance) P-C4' energy: -27.447
flat angles C4'-P-C4' energy: -32.315
flat angles P-C4'-P energy: -26.010
tors. eta vs tors. theta energy: -47.941
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: 10
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -567.062368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.062368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.309834 (E_RNA)
where:
Base-Base interactions energy: -411.069
where: short stacking energy: -163.599
Base-Backbone interact. energy: -0.168
local terms energy: -156.714520
where:
bonds (distance) C4'-P energy: -25.672
bonds (distance) P-C4' energy: -25.744
flat angles C4'-P-C4' energy: -34.163
flat angles P-C4'-P energy: -20.586
tors. eta vs tors. theta energy: -50.549
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -556.673194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.673194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.960529 (E_RNA)
where:
Base-Base interactions energy: -395.335
where: short stacking energy: -158.015
Base-Backbone interact. energy: -0.000
local terms energy: -161.624668
where:
bonds (distance) C4'-P energy: -28.420
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -32.961
flat angles P-C4'-P energy: -23.320
tors. eta vs tors. theta energy: -48.475
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: 4, replica: 9
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -556.589365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.589365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.230018 (E_RNA)
where:
Base-Base interactions energy: -402.003
where: short stacking energy: -156.917
Base-Backbone interact. energy: 0.232
local terms energy: -155.459835
where:
bonds (distance) C4'-P energy: -26.923
bonds (distance) P-C4' energy: -29.085
flat angles C4'-P-C4' energy: -28.770
flat angles P-C4'-P energy: -24.154
tors. eta vs tors. theta energy: -46.528
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -529.969137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.969137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.151531 (E_RNA)
where:
Base-Base interactions energy: -388.339
where: short stacking energy: -151.232
Base-Backbone interact. energy: -0.036
local terms energy: -142.171862
where:
bonds (distance) C4'-P energy: -25.746
bonds (distance) P-C4' energy: -20.795
flat angles C4'-P-C4' energy: -30.233
flat angles P-C4'-P energy: -20.518
tors. eta vs tors. theta energy: -44.879
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -539.879486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.879486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.313353 (E_RNA)
where:
Base-Base interactions energy: -391.728
where: short stacking energy: -148.952
Base-Backbone interact. energy: -0.019
local terms energy: -148.566180
where:
bonds (distance) C4'-P energy: -19.281
bonds (distance) P-C4' energy: -28.923
flat angles C4'-P-C4' energy: -32.165
flat angles P-C4'-P energy: -21.746
tors. eta vs tors. theta energy: -46.451
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: 7
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -506.701627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.701627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.050793 (E_RNA)
where:
Base-Base interactions energy: -376.734
where: short stacking energy: -149.109
Base-Backbone interact. energy: -0.593
local terms energy: -130.647339
where:
bonds (distance) C4'-P energy: -25.320
bonds (distance) P-C4' energy: -15.731
flat angles C4'-P-C4' energy: -26.910
flat angles P-C4'-P energy: -16.613
tors. eta vs tors. theta energy: -46.072
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -518.494235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.494235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.729792 (E_RNA)
where:
Base-Base interactions energy: -380.419
where: short stacking energy: -146.563
Base-Backbone interact. energy: -0.087
local terms energy: -140.159223
where:
bonds (distance) C4'-P energy: -21.052
bonds (distance) P-C4' energy: -25.805
flat angles C4'-P-C4' energy: -29.765
flat angles P-C4'-P energy: -19.631
tors. eta vs tors. theta energy: -43.907
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -514.710458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.710458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.128758 (E_RNA)
where:
Base-Base interactions energy: -384.729
where: short stacking energy: -149.733
Base-Backbone interact. energy: -0.009
local terms energy: -130.390447
where:
bonds (distance) C4'-P energy: -19.048
bonds (distance) P-C4' energy: -17.232
flat angles C4'-P-C4' energy: -26.714
flat angles P-C4'-P energy: -20.720
tors. eta vs tors. theta energy: -46.677
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: 10, replica: 6
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -474.859565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.859565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.333521 (E_RNA)
where:
Base-Base interactions energy: -347.674
where: short stacking energy: -132.887
Base-Backbone interact. energy: 0.193
local terms energy: -129.852411
where:
bonds (distance) C4'-P energy: -13.309
bonds (distance) P-C4' energy: -26.576
flat angles C4'-P-C4' energy: -32.770
flat angles P-C4'-P energy: -21.189
tors. eta vs tors. theta energy: -36.008
Dist. restrs. and SS energy: 2.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -573.380491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.380491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.510281 (E_RNA)
where:
Base-Base interactions energy: -414.102
where: short stacking energy: -165.430
Base-Backbone interact. energy: -0.244
local terms energy: -159.164819
where:
bonds (distance) C4'-P energy: -30.110
bonds (distance) P-C4' energy: -24.251
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -24.042
tors. eta vs tors. theta energy: -49.985
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: 10
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -565.740317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.740317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.965532 (E_RNA)
where:
Base-Base interactions energy: -404.656
where: short stacking energy: -165.970
Base-Backbone interact. energy: -0.015
local terms energy: -161.294278
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -33.979
flat angles C4'-P-C4' energy: -34.738
flat angles P-C4'-P energy: -18.326
tors. eta vs tors. theta energy: -48.753
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: 186
Temperature: 1.000000
Total energy: -564.117451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.117451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.408144 (E_RNA)
where:
Base-Base interactions energy: -411.905
where: short stacking energy: -163.308
Base-Backbone interact. energy: -0.001
local terms energy: -152.502617
where:
bonds (distance) C4'-P energy: -24.834
bonds (distance) P-C4' energy: -23.387
flat angles C4'-P-C4' energy: -28.273
flat angles P-C4'-P energy: -25.964
tors. eta vs tors. theta energy: -50.044
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: 4, replica: 9
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -558.131312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.131312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.477822 (E_RNA)
where:
Base-Base interactions energy: -411.155
where: short stacking energy: -166.933
Base-Backbone interact. energy: -0.002
local terms energy: -147.320505
where:
bonds (distance) C4'-P energy: -22.562
bonds (distance) P-C4' energy: -25.731
flat angles C4'-P-C4' energy: -30.500
flat angles P-C4'-P energy: -19.974
tors. eta vs tors. theta energy: -48.553
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -546.779490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.779490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.244188 (E_RNA)
where:
Base-Base interactions energy: -390.136
where: short stacking energy: -156.515
Base-Backbone interact. energy: -0.213
local terms energy: -156.895269
where:
bonds (distance) C4'-P energy: -27.430
bonds (distance) P-C4' energy: -28.685
flat angles C4'-P-C4' energy: -31.202
flat angles P-C4'-P energy: -20.706
tors. eta vs tors. theta energy: -48.871
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -525.690615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.690615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.160172 (E_RNA)
where:
Base-Base interactions energy: -378.200
where: short stacking energy: -151.392
Base-Backbone interact. energy: 1.043
local terms energy: -149.003136
where:
bonds (distance) C4'-P energy: -23.962
bonds (distance) P-C4' energy: -23.721
flat angles C4'-P-C4' energy: -30.115
flat angles P-C4'-P energy: -26.730
tors. eta vs tors. theta energy: -44.475
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -534.859713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.859713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.944633 (E_RNA)
where:
Base-Base interactions energy: -384.785
where: short stacking energy: -147.795
Base-Backbone interact. energy: -0.093
local terms energy: -150.462912
where:
bonds (distance) C4'-P energy: -21.327
bonds (distance) P-C4' energy: -28.564
flat angles C4'-P-C4' energy: -32.364
flat angles P-C4'-P energy: -24.433
tors. eta vs tors. theta energy: -43.776
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -517.345436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.345436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.721562 (E_RNA)
where:
Base-Base interactions energy: -379.538
where: short stacking energy: -147.312
Base-Backbone interact. energy: -0.013
local terms energy: -138.170873
where:
bonds (distance) C4'-P energy: -20.961
bonds (distance) P-C4' energy: -25.413
flat angles C4'-P-C4' energy: -29.353
flat angles P-C4'-P energy: -19.173
tors. eta vs tors. theta energy: -43.271
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: 6
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -462.030684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.030684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.968963 (E_RNA)
where:
Base-Base interactions energy: -335.645
where: short stacking energy: -127.284
Base-Backbone interact. energy: 1.931
local terms energy: -130.255663
where:
bonds (distance) C4'-P energy: -19.655
bonds (distance) P-C4' energy: -24.870
flat angles C4'-P-C4' energy: -29.915
flat angles P-C4'-P energy: -18.025
tors. eta vs tors. theta energy: -37.790
Dist. restrs. and SS energy: 1.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -510.123741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.123741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.558977 (E_RNA)
where:
Base-Base interactions energy: -364.789
where: short stacking energy: -148.936
Base-Backbone interact. energy: -0.150
local terms energy: -145.619373
where:
bonds (distance) C4'-P energy: -25.526
bonds (distance) P-C4' energy: -25.156
flat angles C4'-P-C4' energy: -32.189
flat angles P-C4'-P energy: -18.872
tors. eta vs tors. theta energy: -43.876
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -583.095714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.095714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.196452 (E_RNA)
where:
Base-Base interactions energy: -410.244
where: short stacking energy: -165.205
Base-Backbone interact. energy: -0.033
local terms energy: -172.918796
where:
bonds (distance) C4'-P energy: -30.497
bonds (distance) P-C4' energy: -32.020
flat angles C4'-P-C4' energy: -34.815
flat angles P-C4'-P energy: -24.653
tors. eta vs tors. theta energy: -50.934
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: 2, replica: 8
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -559.816307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.816307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.322144 (E_RNA)
where:
Base-Base interactions energy: -406.202
where: short stacking energy: -167.743
Base-Backbone interact. energy: -0.302
local terms energy: -153.818740
where:
bonds (distance) C4'-P energy: -24.396
bonds (distance) P-C4' energy: -30.768
flat angles C4'-P-C4' energy: -26.589
flat angles P-C4'-P energy: -22.204
tors. eta vs tors. theta energy: -49.862
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -571.266710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.266710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.446885 (E_RNA)
where:
Base-Base interactions energy: -406.324
where: short stacking energy: -162.129
Base-Backbone interact. energy: -0.002
local terms energy: -165.120631
where:
bonds (distance) C4'-P energy: -25.463
bonds (distance) P-C4' energy: -31.540
flat angles C4'-P-C4' energy: -34.226
flat angles P-C4'-P energy: -24.903
tors. eta vs tors. theta energy: -48.989
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: 187
Temperature: 1.050000
Total energy: -545.872879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.872879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.096573 (E_RNA)
where:
Base-Base interactions energy: -396.048
where: short stacking energy: -149.763
Base-Backbone interact. energy: -0.004
local terms energy: -150.044367
where:
bonds (distance) C4'-P energy: -26.775
bonds (distance) P-C4' energy: -28.295
flat angles C4'-P-C4' energy: -30.546
flat angles P-C4'-P energy: -18.006
tors. eta vs tors. theta energy: -46.422
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: 2
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -558.154888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.154888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.455836 (E_RNA)
where:
Base-Base interactions energy: -406.593
where: short stacking energy: -162.654
Base-Backbone interact. energy: -0.001
local terms energy: -151.861542
where:
bonds (distance) C4'-P energy: -20.556
bonds (distance) P-C4' energy: -29.155
flat angles C4'-P-C4' energy: -34.263
flat angles P-C4'-P energy: -18.518
tors. eta vs tors. theta energy: -49.369
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: 1
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -533.069161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.069161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.239483 (E_RNA)
where:
Base-Base interactions energy: -384.021
where: short stacking energy: -149.247
Base-Backbone interact. energy: -0.098
local terms energy: -149.120824
where:
bonds (distance) C4'-P energy: -28.147
bonds (distance) P-C4' energy: -25.021
flat angles C4'-P-C4' energy: -28.404
flat angles P-C4'-P energy: -19.961
tors. eta vs tors. theta energy: -47.589
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: 4
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -528.160764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.160764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.274012 (E_RNA)
where:
Base-Base interactions energy: -380.626
where: short stacking energy: -152.564
Base-Backbone interact. energy: -0.247
local terms energy: -147.401552
where:
bonds (distance) C4'-P energy: -21.598
bonds (distance) P-C4' energy: -28.096
flat angles C4'-P-C4' energy: -28.662
flat angles P-C4'-P energy: -22.182
tors. eta vs tors. theta energy: -46.863
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: 8, replica: 7
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -521.948272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.948272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.555615 (E_RNA)
where:
Base-Base interactions energy: -380.428
where: short stacking energy: -141.511
Base-Backbone interact. energy: -0.001
local terms energy: -142.126715
where:
bonds (distance) C4'-P energy: -24.710
bonds (distance) P-C4' energy: -26.974
flat angles C4'-P-C4' energy: -31.023
flat angles P-C4'-P energy: -16.038
tors. eta vs tors. theta energy: -43.382
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -457.850436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.850436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.701970 (E_RNA)
where:
Base-Base interactions energy: -344.356
where: short stacking energy: -137.566
Base-Backbone interact. energy: 0.711
local terms energy: -120.057711
where:
bonds (distance) C4'-P energy: -18.215
bonds (distance) P-C4' energy: -23.983
flat angles C4'-P-C4' energy: -24.377
flat angles P-C4'-P energy: -17.014
tors. eta vs tors. theta energy: -36.468
Dist. restrs. and SS energy: 5.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -508.096491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.096491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.230743 (E_RNA)
where:
Base-Base interactions energy: -370.531
where: short stacking energy: -147.435
Base-Backbone interact. energy: -0.016
local terms energy: -139.246410
where:
bonds (distance) C4'-P energy: -18.669
bonds (distance) P-C4' energy: -23.528
flat angles C4'-P-C4' energy: -29.576
flat angles P-C4'-P energy: -25.741
tors. eta vs tors. theta energy: -41.733
Dist. restrs. and SS energy: 1.134 (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: 8
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -570.290527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.290527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.534087 (E_RNA)
where:
Base-Base interactions energy: -411.614
where: short stacking energy: -164.821
Base-Backbone interact. energy: -0.003
local terms energy: -158.917636
where:
bonds (distance) C4'-P energy: -28.862
bonds (distance) P-C4' energy: -25.457
flat angles C4'-P-C4' energy: -27.188
flat angles P-C4'-P energy: -25.760
tors. eta vs tors. theta energy: -51.651
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -571.516742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.516742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.951902 (E_RNA)
where:
Base-Base interactions energy: -410.740
where: short stacking energy: -166.754
Base-Backbone interact. energy: -0.158
local terms energy: -161.054130
where:
bonds (distance) C4'-P energy: -27.742
bonds (distance) P-C4' energy: -28.238
flat angles C4'-P-C4' energy: -31.631
flat angles P-C4'-P energy: -22.380
tors. eta vs tors. theta energy: -51.064
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -559.046852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.046852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.115141 (E_RNA)
where:
Base-Base interactions energy: -402.871
where: short stacking energy: -156.543
Base-Backbone interact. energy: -0.002
local terms energy: -156.242215
where:
bonds (distance) C4'-P energy: -24.822
bonds (distance) P-C4' energy: -26.269
flat angles C4'-P-C4' energy: -30.831
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: -49.914
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: 10
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -553.900202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.900202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.031713 (E_RNA)
where:
Base-Base interactions energy: -396.022
where: short stacking energy: -153.248
Base-Backbone interact. energy: -0.347
local terms energy: -157.663361
where:
bonds (distance) C4'-P energy: -24.977
bonds (distance) P-C4' energy: -23.225
flat angles C4'-P-C4' energy: -34.254
flat angles P-C4'-P energy: -28.844
tors. eta vs tors. theta energy: -46.363
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: 1
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -527.505839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.505839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.836792 (E_RNA)
where:
Base-Base interactions energy: -386.713
where: short stacking energy: -150.673
Base-Backbone interact. energy: -0.017
local terms energy: -144.012894
where:
bonds (distance) C4'-P energy: -18.349
bonds (distance) P-C4' energy: -27.616
flat angles C4'-P-C4' energy: -30.389
flat angles P-C4'-P energy: -23.220
tors. eta vs tors. theta energy: -44.439
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.906 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -535.909517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.909517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.012925 (E_RNA)
where:
Base-Base interactions energy: -389.868
where: short stacking energy: -151.411
Base-Backbone interact. energy: -0.581
local terms energy: -145.564504
where:
bonds (distance) C4'-P energy: -24.188
bonds (distance) P-C4' energy: -26.695
flat angles C4'-P-C4' energy: -28.464
flat angles P-C4'-P energy: -20.386
tors. eta vs tors. theta energy: -45.831
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: 7, replica: 7
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -528.644963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.644963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.286602 (E_RNA)
where:
Base-Base interactions energy: -390.210
where: short stacking energy: -150.220
Base-Backbone interact. energy: -0.003
local terms energy: -139.073518
where:
bonds (distance) C4'-P energy: -14.691
bonds (distance) P-C4' energy: -24.018
flat angles C4'-P-C4' energy: -28.746
flat angles P-C4'-P energy: -24.273
tors. eta vs tors. theta energy: -47.345
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -511.155875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.155875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.633775 (E_RNA)
where:
Base-Base interactions energy: -373.634
where: short stacking energy: -139.259
Base-Backbone interact. energy: -0.194
local terms energy: -137.806154
where:
bonds (distance) C4'-P energy: -24.861
bonds (distance) P-C4' energy: -25.248
flat angles C4'-P-C4' energy: -26.720
flat angles P-C4'-P energy: -15.558
tors. eta vs tors. theta energy: -45.419
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -520.537806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.537806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.643006 (E_RNA)
where:
Base-Base interactions energy: -382.684
where: short stacking energy: -152.678
Base-Backbone interact. energy: -0.006
local terms energy: -137.952843
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -23.199
flat angles C4'-P-C4' energy: -24.081
flat angles P-C4'-P energy: -14.712
tors. eta vs tors. theta energy: -46.940
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: 10, replica: 6
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -442.242439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.242439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.444358 (E_RNA)
where:
Base-Base interactions energy: -319.456
where: short stacking energy: -122.221
Base-Backbone interact. energy: -0.268
local terms energy: -126.975179
where:
bonds (distance) C4'-P energy: -21.469
bonds (distance) P-C4' energy: -28.217
flat angles C4'-P-C4' energy: -24.504
flat angles P-C4'-P energy: -13.626
tors. eta vs tors. theta energy: -39.158
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.255 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -572.343081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.343081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.501217 (E_RNA)
where:
Base-Base interactions energy: -411.154
where: short stacking energy: -161.492
Base-Backbone interact. energy: -0.014
local terms energy: -162.507568
where:
bonds (distance) C4'-P energy: -26.139
bonds (distance) P-C4' energy: -31.193
flat angles C4'-P-C4' energy: -31.831
flat angles P-C4'-P energy: -24.402
tors. eta vs tors. theta energy: -48.943
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -567.935758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.935758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.985197 (E_RNA)
where:
Base-Base interactions energy: -411.119
where: short stacking energy: -163.907
Base-Backbone interact. energy: -0.009
local terms energy: -156.857179
where:
bonds (distance) C4'-P energy: -24.803
bonds (distance) P-C4' energy: -29.113
flat angles C4'-P-C4' energy: -32.122
flat angles P-C4'-P energy: -21.935
tors. eta vs tors. theta energy: -48.884
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: 3, replica: 9
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -568.688201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.688201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.901261 (E_RNA)
where:
Base-Base interactions energy: -409.130
where: short stacking energy: -163.235
Base-Backbone interact. energy: -0.007
local terms energy: -159.763797
where:
bonds (distance) C4'-P energy: -29.416
bonds (distance) P-C4' energy: -25.512
flat angles C4'-P-C4' energy: -31.062
flat angles P-C4'-P energy: -26.194
tors. eta vs tors. theta energy: -47.579
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: 1
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -541.290222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.290222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.768881 (E_RNA)
where:
Base-Base interactions energy: -397.183
where: short stacking energy: -158.813
Base-Backbone interact. energy: -0.150
local terms energy: -147.164406
where:
bonds (distance) C4'-P energy: -16.743
bonds (distance) P-C4' energy: -27.157
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -24.284
tors. eta vs tors. theta energy: -47.161
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.729 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -532.699166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.699166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.104841 (E_RNA)
where:
Base-Base interactions energy: -384.779
where: short stacking energy: -152.219
Base-Backbone interact. energy: -0.177
local terms energy: -148.548514
where:
bonds (distance) C4'-P energy: -29.939
bonds (distance) P-C4' energy: -25.025
flat angles C4'-P-C4' energy: -27.114
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -44.377
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -523.778454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.778454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.331848 (E_RNA)
where:
Base-Base interactions energy: -378.727
where: short stacking energy: -155.503
Base-Backbone interact. energy: -0.002
local terms energy: -147.073464
where:
bonds (distance) C4'-P energy: -23.917
bonds (distance) P-C4' energy: -27.069
flat angles C4'-P-C4' energy: -27.812
flat angles P-C4'-P energy: -22.163
tors. eta vs tors. theta energy: -46.112
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -527.383616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.383616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.959451 (E_RNA)
where:
Base-Base interactions energy: -383.468
where: short stacking energy: -141.596
Base-Backbone interact. energy: -0.130
local terms energy: -144.362277
where:
bonds (distance) C4'-P energy: -20.798
bonds (distance) P-C4' energy: -26.859
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -23.837
tors. eta vs tors. theta energy: -42.604
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: 8, replica: 4
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -524.691274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.691274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.086174 (E_RNA)
where:
Base-Base interactions energy: -384.802
where: short stacking energy: -150.601
Base-Backbone interact. energy: -0.003
local terms energy: -140.281188
where:
bonds (distance) C4'-P energy: -25.667
bonds (distance) P-C4' energy: -18.970
flat angles C4'-P-C4' energy: -28.837
flat angles P-C4'-P energy: -19.722
tors. eta vs tors. theta energy: -47.085
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: 9, replica: 3
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -483.401742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.401742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.642603 (E_RNA)
where:
Base-Base interactions energy: -354.754
where: short stacking energy: -139.970
Base-Backbone interact. energy: -0.004
local terms energy: -128.884188
where:
bonds (distance) C4'-P energy: -23.702
bonds (distance) P-C4' energy: -16.866
flat angles C4'-P-C4' energy: -31.699
flat angles P-C4'-P energy: -16.087
tors. eta vs tors. theta energy: -40.530
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: 10, replica: 6
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -417.320008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.320008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.798433 (E_RNA)
where:
Base-Base interactions energy: -307.030
where: short stacking energy: -112.447
Base-Backbone interact. energy: 0.380
local terms energy: -112.148819
where:
bonds (distance) C4'-P energy: -18.931
bonds (distance) P-C4' energy: -23.367
flat angles C4'-P-C4' energy: -21.086
flat angles P-C4'-P energy: -16.166
tors. eta vs tors. theta energy: -32.599
Dist. restrs. and SS energy: 1.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -567.988168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.988168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.424917 (E_RNA)
where:
Base-Base interactions energy: -401.218
where: short stacking energy: -155.175
Base-Backbone interact. energy: -0.002
local terms energy: -170.245434
where:
bonds (distance) C4'-P energy: -32.514
bonds (distance) P-C4' energy: -29.875
flat angles C4'-P-C4' energy: -32.517
flat angles P-C4'-P energy: -25.598
tors. eta vs tors. theta energy: -49.742
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.041 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -568.013879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.013879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.658294 (E_RNA)
where:
Base-Base interactions energy: -404.379
where: short stacking energy: -164.769
Base-Backbone interact. energy: -0.005
local terms energy: -164.274225
where:
bonds (distance) C4'-P energy: -29.232
bonds (distance) P-C4' energy: -25.384
flat angles C4'-P-C4' energy: -33.150
flat angles P-C4'-P energy: -24.892
tors. eta vs tors. theta energy: -51.617
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -555.038971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.038971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.723078 (E_RNA)
where:
Base-Base interactions energy: -404.722
where: short stacking energy: -161.687
Base-Backbone interact. energy: -0.006
local terms energy: -152.783730
where:
bonds (distance) C4'-P energy: -24.947
bonds (distance) P-C4' energy: -20.110
flat angles C4'-P-C4' energy: -33.931
flat angles P-C4'-P energy: -24.788
tors. eta vs tors. theta energy: -49.007
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -550.148760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.148760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.753509 (E_RNA)
where:
Base-Base interactions energy: -392.370
where: short stacking energy: -162.504
Base-Backbone interact. energy: -0.252
local terms energy: -158.131916
where:
bonds (distance) C4'-P energy: -25.896
bonds (distance) P-C4' energy: -26.864
flat angles C4'-P-C4' energy: -30.389
flat angles P-C4'-P energy: -26.589
tors. eta vs tors. theta energy: -48.394
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -551.313615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.313615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.877101 (E_RNA)
where:
Base-Base interactions energy: -396.803
where: short stacking energy: -161.959
Base-Backbone interact. energy: -0.156
local terms energy: -156.573407
where:
bonds (distance) C4'-P energy: -22.938
bonds (distance) P-C4' energy: -28.647
flat angles C4'-P-C4' energy: -31.573
flat angles P-C4'-P energy: -25.288
tors. eta vs tors. theta energy: -48.127
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -519.462194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.462194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.761342 (E_RNA)
where:
Base-Base interactions energy: -385.902
where: short stacking energy: -150.383
Base-Backbone interact. energy: -0.013
local terms energy: -133.846153
where:
bonds (distance) C4'-P energy: -27.506
bonds (distance) P-C4' energy: -24.222
flat angles C4'-P-C4' energy: -26.415
flat angles P-C4'-P energy: -15.100
tors. eta vs tors. theta energy: -40.604
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: 2
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -540.374208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.374208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.774220 (E_RNA)
where:
Base-Base interactions energy: -387.306
where: short stacking energy: -141.180
Base-Backbone interact. energy: -0.102
local terms energy: -153.365898
where:
bonds (distance) C4'-P energy: -24.039
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -33.813
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -44.776
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: 4
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -508.110517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.110517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.528879 (E_RNA)
where:
Base-Base interactions energy: -370.247
where: short stacking energy: -140.287
Base-Backbone interact. energy: -0.004
local terms energy: -138.659228
where:
bonds (distance) C4'-P energy: -21.999
bonds (distance) P-C4' energy: -23.348
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -21.634
tors. eta vs tors. theta energy: -42.914
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -490.231186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.231186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.322365 (E_RNA)
where:
Base-Base interactions energy: -354.736
where: short stacking energy: -136.411
Base-Backbone interact. energy: -0.056
local terms energy: -136.530259
where:
bonds (distance) C4'-P energy: -18.668
bonds (distance) P-C4' energy: -30.347
flat angles C4'-P-C4' energy: -27.562
flat angles P-C4'-P energy: -20.760
tors. eta vs tors. theta energy: -39.193
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -427.455959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.455959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.215273 (E_RNA)
where:
Base-Base interactions energy: -311.910
where: short stacking energy: -104.754
Base-Backbone interact. energy: -0.527
local terms energy: -117.778035
where:
bonds (distance) C4'-P energy: -26.265
bonds (distance) P-C4' energy: -20.596
flat angles C4'-P-C4' energy: -23.567
flat angles P-C4'-P energy: -14.598
tors. eta vs tors. theta energy: -32.752
Dist. restrs. and SS energy: 2.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -570.681055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.681055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.892645 (E_RNA)
where:
Base-Base interactions energy: -412.897
where: short stacking energy: -162.618
Base-Backbone interact. energy: -0.001
local terms energy: -157.993937
where:
bonds (distance) C4'-P energy: -26.317
bonds (distance) P-C4' energy: -27.450
flat angles C4'-P-C4' energy: -30.714
flat angles P-C4'-P energy: -25.515
tors. eta vs tors. theta energy: -47.996
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -564.040230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.040230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.281465 (E_RNA)
where:
Base-Base interactions energy: -404.377
where: short stacking energy: -158.738
Base-Backbone interact. energy: -0.004
local terms energy: -159.900225
where:
bonds (distance) C4'-P energy: -23.003
bonds (distance) P-C4' energy: -32.255
flat angles C4'-P-C4' energy: -32.277
flat angles P-C4'-P energy: -23.569
tors. eta vs tors. theta energy: -48.795
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: 1
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -553.748820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.748820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.981481 (E_RNA)
where:
Base-Base interactions energy: -394.876
where: short stacking energy: -154.178
Base-Backbone interact. energy: -0.044
local terms energy: -159.898079
where:
bonds (distance) C4'-P energy: -29.691
bonds (distance) P-C4' energy: -27.252
flat angles C4'-P-C4' energy: -27.119
flat angles P-C4'-P energy: -27.828
tors. eta vs tors. theta energy: -48.008
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -557.261992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.261992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.438870 (E_RNA)
where:
Base-Base interactions energy: -397.757
where: short stacking energy: -156.844
Base-Backbone interact. energy: -0.006
local terms energy: -159.675477
where:
bonds (distance) C4'-P energy: -29.966
bonds (distance) P-C4' energy: -27.346
flat angles C4'-P-C4' energy: -30.983
flat angles P-C4'-P energy: -24.296
tors. eta vs tors. theta energy: -47.085
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: 191
Temperature: 1.100000
Total energy: -541.879621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.879621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.982183 (E_RNA)
where:
Base-Base interactions energy: -398.922
where: short stacking energy: -157.158
Base-Backbone interact. energy: -0.001
local terms energy: -143.347378
where:
bonds (distance) C4'-P energy: -23.107
bonds (distance) P-C4' energy: -25.549
flat angles C4'-P-C4' energy: -25.828
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: -47.084
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -531.894563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.894563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.137056 (E_RNA)
where:
Base-Base interactions energy: -380.186
where: short stacking energy: -153.560
Base-Backbone interact. energy: -0.043
local terms energy: -152.908104
where:
bonds (distance) C4'-P energy: -24.763
bonds (distance) P-C4' energy: -29.178
flat angles C4'-P-C4' energy: -30.436
flat angles P-C4'-P energy: -22.079
tors. eta vs tors. theta energy: -46.453
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -514.369410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.369410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.188001 (E_RNA)
where:
Base-Base interactions energy: -371.785
where: short stacking energy: -148.971
Base-Backbone interact. energy: -0.064
local terms energy: -143.339153
where:
bonds (distance) C4'-P energy: -21.494
bonds (distance) P-C4' energy: -24.575
flat angles C4'-P-C4' energy: -28.763
flat angles P-C4'-P energy: -26.318
tors. eta vs tors. theta energy: -42.190
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -507.586588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.586588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.835722 (E_RNA)
where:
Base-Base interactions energy: -370.178
where: short stacking energy: -144.239
Base-Backbone interact. energy: -0.044
local terms energy: -137.613621
where:
bonds (distance) C4'-P energy: -21.626
bonds (distance) P-C4' energy: -25.704
flat angles C4'-P-C4' energy: -26.425
flat angles P-C4'-P energy: -20.530
tors. eta vs tors. theta energy: -43.327
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: 191
Temperature: 1.300000
Total energy: -504.974161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.974161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.997631 (E_RNA)
where:
Base-Base interactions energy: -373.665
where: short stacking energy: -151.943
Base-Backbone interact. energy: -0.037
local terms energy: -132.296443
where:
bonds (distance) C4'-P energy: -23.705
bonds (distance) P-C4' energy: -15.368
flat angles C4'-P-C4' energy: -29.920
flat angles P-C4'-P energy: -19.148
tors. eta vs tors. theta energy: -44.155
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -435.146816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.146816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.444824 (E_RNA)
where:
Base-Base interactions energy: -320.127
where: short stacking energy: -121.479
Base-Backbone interact. energy: 1.406
local terms energy: -117.723971
where:
bonds (distance) C4'-P energy: -22.874
bonds (distance) P-C4' energy: -21.749
flat angles C4'-P-C4' energy: -24.844
flat angles P-C4'-P energy: -18.103
tors. eta vs tors. theta energy: -30.153
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -569.046685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.046685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.299992 (E_RNA)
where:
Base-Base interactions energy: -404.216
where: short stacking energy: -163.142
Base-Backbone interact. energy: -0.042
local terms energy: -165.042557
where:
bonds (distance) C4'-P energy: -28.575
bonds (distance) P-C4' energy: -28.182
flat angles C4'-P-C4' energy: -34.669
flat angles P-C4'-P energy: -25.513
tors. eta vs tors. theta energy: -48.103
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -565.448512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.448512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.663505 (E_RNA)
where:
Base-Base interactions energy: -398.652
where: short stacking energy: -160.382
Base-Backbone interact. energy: -0.127
local terms energy: -167.918992
where:
bonds (distance) C4'-P energy: -29.703
bonds (distance) P-C4' energy: -29.439
flat angles C4'-P-C4' energy: -31.745
flat angles P-C4'-P energy: -27.211
tors. eta vs tors. theta energy: -49.820
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -560.974415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.974415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.598647 (E_RNA)
where:
Base-Base interactions energy: -399.669
where: short stacking energy: -160.950
Base-Backbone interact. energy: -0.331
local terms energy: -162.401021
where:
bonds (distance) C4'-P energy: -29.937
bonds (distance) P-C4' energy: -25.967
flat angles C4'-P-C4' energy: -31.402
flat angles P-C4'-P energy: -26.931
tors. eta vs tors. theta energy: -48.164
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -544.082171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.082171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.313471 (E_RNA)
where:
Base-Base interactions energy: -386.942
where: short stacking energy: -152.302
Base-Backbone interact. energy: -0.005
local terms energy: -157.366641
where:
bonds (distance) C4'-P energy: -28.659
bonds (distance) P-C4' energy: -29.482
flat angles C4'-P-C4' energy: -29.409
flat angles P-C4'-P energy: -24.368
tors. eta vs tors. theta energy: -45.449
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: 2
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -553.535889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.535889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.727758 (E_RNA)
where:
Base-Base interactions energy: -394.480
where: short stacking energy: -153.041
Base-Backbone interact. energy: -0.280
local terms energy: -158.967900
where:
bonds (distance) C4'-P energy: -27.863
bonds (distance) P-C4' energy: -30.125
flat angles C4'-P-C4' energy: -30.978
flat angles P-C4'-P energy: -23.485
tors. eta vs tors. theta energy: -46.517
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: 10
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -534.092534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.092534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.362738 (E_RNA)
where:
Base-Base interactions energy: -384.056
where: short stacking energy: -149.973
Base-Backbone interact. energy: -0.112
local terms energy: -150.194855
where:
bonds (distance) C4'-P energy: -23.771
bonds (distance) P-C4' energy: -25.776
flat angles C4'-P-C4' energy: -32.846
flat angles P-C4'-P energy: -21.223
tors. eta vs tors. theta energy: -46.579
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: 3
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -523.225232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.225232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.635912 (E_RNA)
where:
Base-Base interactions energy: -382.194
where: short stacking energy: -148.168
Base-Backbone interact. energy: -0.532
local terms energy: -140.909950
where:
bonds (distance) C4'-P energy: -21.052
bonds (distance) P-C4' energy: -23.844
flat angles C4'-P-C4' energy: -26.691
flat angles P-C4'-P energy: -21.075
tors. eta vs tors. theta energy: -48.248
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: 7
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -519.656169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.656169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.818609 (E_RNA)
where:
Base-Base interactions energy: -380.141
where: short stacking energy: -145.580
Base-Backbone interact. energy: -0.009
local terms energy: -139.668743
where:
bonds (distance) C4'-P energy: -19.325
bonds (distance) P-C4' energy: -27.993
flat angles C4'-P-C4' energy: -27.434
flat angles P-C4'-P energy: -18.517
tors. eta vs tors. theta energy: -46.399
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: 9, replica: 6
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -445.980504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.980504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.726966 (E_RNA)
where:
Base-Base interactions energy: -322.833
where: short stacking energy: -124.302
Base-Backbone interact. energy: 1.045
local terms energy: -126.248626
where:
bonds (distance) C4'-P energy: -20.687
bonds (distance) P-C4' energy: -26.523
flat angles C4'-P-C4' energy: -22.710
flat angles P-C4'-P energy: -19.155
tors. eta vs tors. theta energy: -37.173
Dist. restrs. and SS energy: 1.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -497.913177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.913177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.738942 (E_RNA)
where:
Base-Base interactions energy: -356.668
where: short stacking energy: -139.479
Base-Backbone interact. energy: -0.639
local terms energy: -141.484443
where:
bonds (distance) C4'-P energy: -29.566
bonds (distance) P-C4' energy: -20.992
flat angles C4'-P-C4' energy: -28.373
flat angles P-C4'-P energy: -21.234
tors. eta vs tors. theta energy: -41.319
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -558.567432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.567432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.975843 (E_RNA)
where:
Base-Base interactions energy: -398.974
where: short stacking energy: -154.044
Base-Backbone interact. energy: -0.575
local terms energy: -159.427515
where:
bonds (distance) C4'-P energy: -26.185
bonds (distance) P-C4' energy: -28.927
flat angles C4'-P-C4' energy: -32.213
flat angles P-C4'-P energy: -25.282
tors. eta vs tors. theta energy: -46.820
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -574.693124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.693124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.884103 (E_RNA)
where:
Base-Base interactions energy: -412.343
where: short stacking energy: -164.653
Base-Backbone interact. energy: -0.001
local terms energy: -162.587275
where:
bonds (distance) C4'-P energy: -28.931
bonds (distance) P-C4' energy: -25.229
flat angles C4'-P-C4' energy: -32.648
flat angles P-C4'-P energy: -24.191
tors. eta vs tors. theta energy: -51.588
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -561.595890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.595890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.192205 (E_RNA)
where:
Base-Base interactions energy: -400.604
where: short stacking energy: -165.484
Base-Backbone interact. energy: -0.005
local terms energy: -161.583218
where:
bonds (distance) C4'-P energy: -27.712
bonds (distance) P-C4' energy: -28.109
flat angles C4'-P-C4' energy: -29.722
flat angles P-C4'-P energy: -26.228
tors. eta vs tors. theta energy: -49.813
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -551.806709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.806709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.086757 (E_RNA)
where:
Base-Base interactions energy: -394.991
where: short stacking energy: -158.693
Base-Backbone interact. energy: -0.074
local terms energy: -157.022131
where:
bonds (distance) C4'-P energy: -27.837
bonds (distance) P-C4' energy: -26.289
flat angles C4'-P-C4' energy: -36.083
flat angles P-C4'-P energy: -17.204
tors. eta vs tors. theta energy: -49.610
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: 5, replica: 9
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -546.913595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.913595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.163790 (E_RNA)
where:
Base-Base interactions energy: -389.343
where: short stacking energy: -157.053
Base-Backbone interact. energy: -0.007
local terms energy: -157.813652
where:
bonds (distance) C4'-P energy: -23.910
bonds (distance) P-C4' energy: -30.313
flat angles C4'-P-C4' energy: -32.408
flat angles P-C4'-P energy: -23.742
tors. eta vs tors. theta energy: -47.440
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: 193
Temperature: 1.150000
Total energy: -542.598345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.598345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.795851 (E_RNA)
where:
Base-Base interactions energy: -388.752
where: short stacking energy: -151.375
Base-Backbone interact. energy: -0.005
local terms energy: -154.039043
where:
bonds (distance) C4'-P energy: -27.914
bonds (distance) P-C4' energy: -28.278
flat angles C4'-P-C4' energy: -28.103
flat angles P-C4'-P energy: -23.384
tors. eta vs tors. theta energy: -46.359
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: 3
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -525.436985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.436985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.632476 (E_RNA)
where:
Base-Base interactions energy: -379.349
where: short stacking energy: -149.335
Base-Backbone interact. energy: -0.002
local terms energy: -146.281387
where:
bonds (distance) C4'-P energy: -26.463
bonds (distance) P-C4' energy: -26.308
flat angles C4'-P-C4' energy: -27.464
flat angles P-C4'-P energy: -20.203
tors. eta vs tors. theta energy: -45.843
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: 7
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -516.476127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.476127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.763021 (E_RNA)
where:
Base-Base interactions energy: -380.047
where: short stacking energy: -148.220
Base-Backbone interact. energy: -0.038
local terms energy: -137.178479
where:
bonds (distance) C4'-P energy: -31.366
bonds (distance) P-C4' energy: -17.172
flat angles C4'-P-C4' energy: -28.080
flat angles P-C4'-P energy: -18.903
tors. eta vs tors. theta energy: -41.658
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -460.351594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.351594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.807792 (E_RNA)
where:
Base-Base interactions energy: -334.477
where: short stacking energy: -124.474
Base-Backbone interact. energy: 0.809
local terms energy: -128.139833
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -29.523
flat angles C4'-P-C4' energy: -24.618
flat angles P-C4'-P energy: -16.409
tors. eta vs tors. theta energy: -30.518
Dist. restrs. and SS energy: 1.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -512.531732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.531732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.437947 (E_RNA)
where:
Base-Base interactions energy: -378.157
where: short stacking energy: -150.553
Base-Backbone interact. energy: -0.279
local terms energy: -135.895332
where:
bonds (distance) C4'-P energy: -26.340
bonds (distance) P-C4' energy: -23.974
flat angles C4'-P-C4' energy: -23.005
flat angles P-C4'-P energy: -18.224
tors. eta vs tors. theta energy: -44.352
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -575.431362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.431362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.515606 (E_RNA)
where:
Base-Base interactions energy: -408.882
where: short stacking energy: -169.610
Base-Backbone interact. energy: -0.003
local terms energy: -166.978210
where:
bonds (distance) C4'-P energy: -25.189
bonds (distance) P-C4' energy: -29.037
flat angles C4'-P-C4' energy: -35.144
flat angles P-C4'-P energy: -28.000
tors. eta vs tors. theta energy: -49.608
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -558.978432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.978432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.015139 (E_RNA)
where:
Base-Base interactions energy: -399.424
where: short stacking energy: -158.748
Base-Backbone interact. energy: -0.002
local terms energy: -159.947806
where:
bonds (distance) C4'-P energy: -33.978
bonds (distance) P-C4' energy: -24.598
flat angles C4'-P-C4' energy: -32.358
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -46.259
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -562.303508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.303508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.765530 (E_RNA)
where:
Base-Base interactions energy: -400.996
where: short stacking energy: -159.183
Base-Backbone interact. energy: -0.043
local terms energy: -161.726688
where:
bonds (distance) C4'-P energy: -25.483
bonds (distance) P-C4' energy: -28.192
flat angles C4'-P-C4' energy: -34.376
flat angles P-C4'-P energy: -26.911
tors. eta vs tors. theta energy: -46.764
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -554.934101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.934101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.298584 (E_RNA)
where:
Base-Base interactions energy: -394.810
where: short stacking energy: -158.334
Base-Backbone interact. energy: -0.248
local terms energy: -160.736720
where:
bonds (distance) C4'-P energy: -29.287
bonds (distance) P-C4' energy: -29.200
flat angles C4'-P-C4' energy: -30.406
flat angles P-C4'-P energy: -24.631
tors. eta vs tors. theta energy: -47.214
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -547.455965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.455965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.970208 (E_RNA)
where:
Base-Base interactions energy: -395.736
where: short stacking energy: -154.581
Base-Backbone interact. energy: -0.124
local terms energy: -153.785841
where:
bonds (distance) C4'-P energy: -22.895
bonds (distance) P-C4' energy: -30.006
flat angles C4'-P-C4' energy: -32.248
flat angles P-C4'-P energy: -24.453
tors. eta vs tors. theta energy: -44.184
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -528.422526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.422526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.851658 (E_RNA)
where:
Base-Base interactions energy: -379.837
where: short stacking energy: -149.650
Base-Backbone interact. energy: -0.001
local terms energy: -149.612633
where:
bonds (distance) C4'-P energy: -23.338
bonds (distance) P-C4' energy: -27.413
flat angles C4'-P-C4' energy: -31.798
flat angles P-C4'-P energy: -20.511
tors. eta vs tors. theta energy: -46.553
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -526.864209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.864209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.968016 (E_RNA)
where:
Base-Base interactions energy: -381.461
where: short stacking energy: -146.242
Base-Backbone interact. energy: -0.336
local terms energy: -145.377016
where:
bonds (distance) C4'-P energy: -24.506
bonds (distance) P-C4' energy: -28.900
flat angles C4'-P-C4' energy: -27.761
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -42.136
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -520.677128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.677128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.969555 (E_RNA)
where:
Base-Base interactions energy: -380.270
where: short stacking energy: -147.467
Base-Backbone interact. energy: -0.095
local terms energy: -140.604374
where:
bonds (distance) C4'-P energy: -22.763
bonds (distance) P-C4' energy: -21.778
flat angles C4'-P-C4' energy: -29.489
flat angles P-C4'-P energy: -20.333
tors. eta vs tors. theta energy: -46.241
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -510.357685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.357685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.995755 (E_RNA)
where:
Base-Base interactions energy: -377.641
where: short stacking energy: -146.354
Base-Backbone interact. energy: -0.259
local terms energy: -135.510151
where:
bonds (distance) C4'-P energy: -22.740
bonds (distance) P-C4' energy: -27.705
flat angles C4'-P-C4' energy: -27.843
flat angles P-C4'-P energy: -12.993
tors. eta vs tors. theta energy: -44.229
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.414 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -447.341225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.341225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.843082 (E_RNA)
where:
Base-Base interactions energy: -325.042
where: short stacking energy: -124.474
Base-Backbone interact. energy: -0.535
local terms energy: -125.265726
where:
bonds (distance) C4'-P energy: -21.413
bonds (distance) P-C4' energy: -17.299
flat angles C4'-P-C4' energy: -28.055
flat angles P-C4'-P energy: -18.464
tors. eta vs tors. theta energy: -40.034
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: 1, replica: 5
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -577.089335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.089335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.355541 (E_RNA)
where:
Base-Base interactions energy: -414.373
where: short stacking energy: -168.737
Base-Backbone interact. energy: -0.478
local terms energy: -163.240859
where:
bonds (distance) C4'-P energy: -25.085
bonds (distance) P-C4' energy: -30.242
flat angles C4'-P-C4' energy: -33.537
flat angles P-C4'-P energy: -23.907
tors. eta vs tors. theta energy: -50.470
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -577.238578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.238578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.472862 (E_RNA)
where:
Base-Base interactions energy: -414.871
where: short stacking energy: -168.403
Base-Backbone interact. energy: -0.239
local terms energy: -162.362081
where:
bonds (distance) C4'-P energy: -26.262
bonds (distance) P-C4' energy: -29.671
flat angles C4'-P-C4' energy: -31.708
flat angles P-C4'-P energy: -25.288
tors. eta vs tors. theta energy: -49.433
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: 195
Temperature: 1.000000
Total energy: -554.067660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.067660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.335922 (E_RNA)
where:
Base-Base interactions energy: -401.119
where: short stacking energy: -161.391
Base-Backbone interact. energy: -0.124
local terms energy: -153.092394
where:
bonds (distance) C4'-P energy: -22.127
bonds (distance) P-C4' energy: -28.054
flat angles C4'-P-C4' energy: -32.864
flat angles P-C4'-P energy: -23.422
tors. eta vs tors. theta energy: -46.627
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: 1
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -548.954560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.954560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.246598 (E_RNA)
where:
Base-Base interactions energy: -387.458
where: short stacking energy: -157.641
Base-Backbone interact. energy: -0.259
local terms energy: -161.529126
where:
bonds (distance) C4'-P energy: -23.006
bonds (distance) P-C4' energy: -30.419
flat angles C4'-P-C4' energy: -32.156
flat angles P-C4'-P energy: -28.976
tors. eta vs tors. theta energy: -46.971
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: 10
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -546.446381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.446381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.497622 (E_RNA)
where:
Base-Base interactions energy: -400.562
where: short stacking energy: -156.004
Base-Backbone interact. energy: -0.005
local terms energy: -145.930601
where:
bonds (distance) C4'-P energy: -23.759
bonds (distance) P-C4' energy: -23.331
flat angles C4'-P-C4' energy: -30.990
flat angles P-C4'-P energy: -20.886
tors. eta vs tors. theta energy: -46.964
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: 6, replica: 7
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -534.054479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.054479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.272532 (E_RNA)
where:
Base-Base interactions energy: -385.429
where: short stacking energy: -144.447
Base-Backbone interact. energy: -0.018
local terms energy: -148.825507
where:
bonds (distance) C4'-P energy: -23.155
bonds (distance) P-C4' energy: -29.115
flat angles C4'-P-C4' energy: -29.465
flat angles P-C4'-P energy: -21.675
tors. eta vs tors. theta energy: -45.416
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: 7, replica: 9
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -533.602440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.602440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.751632 (E_RNA)
where:
Base-Base interactions energy: -386.212
where: short stacking energy: -152.146
Base-Backbone interact. energy: -0.001
local terms energy: -147.538075
where:
bonds (distance) C4'-P energy: -24.935
bonds (distance) P-C4' energy: -24.473
flat angles C4'-P-C4' energy: -27.528
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -47.029
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: 4
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -500.879027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.879027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.543456 (E_RNA)
where:
Base-Base interactions energy: -365.301
where: short stacking energy: -142.053
Base-Backbone interact. energy: -0.016
local terms energy: -136.226521
where:
bonds (distance) C4'-P energy: -21.282
bonds (distance) P-C4' energy: -21.002
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -18.666
tors. eta vs tors. theta energy: -44.554
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -500.611504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.611504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.570926 (E_RNA)
where:
Base-Base interactions energy: -371.070
where: short stacking energy: -149.433
Base-Backbone interact. energy: -0.004
local terms energy: -130.497032
where:
bonds (distance) C4'-P energy: -22.836
bonds (distance) P-C4' energy: -21.752
flat angles C4'-P-C4' energy: -22.199
flat angles P-C4'-P energy: -21.264
tors. eta vs tors. theta energy: -42.446
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -428.977093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.977093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.978732 (E_RNA)
where:
Base-Base interactions energy: -304.751
where: short stacking energy: -111.893
Base-Backbone interact. energy: 0.280
local terms energy: -130.507838
where:
bonds (distance) C4'-P energy: -21.316
bonds (distance) P-C4' energy: -22.518
flat angles C4'-P-C4' energy: -33.241
flat angles P-C4'-P energy: -18.781
tors. eta vs tors. theta energy: -34.652
Dist. restrs. and SS energy: 6.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -570.119470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.119470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.277234 (E_RNA)
where:
Base-Base interactions energy: -404.897
where: short stacking energy: -162.065
Base-Backbone interact. energy: -0.004
local terms energy: -165.376092
where:
bonds (distance) C4'-P energy: -30.632
bonds (distance) P-C4' energy: -29.527
flat angles C4'-P-C4' energy: -34.609
flat angles P-C4'-P energy: -23.913
tors. eta vs tors. theta energy: -46.696
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: 5
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -570.859479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.859479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.036155 (E_RNA)
where:
Base-Base interactions energy: -404.684
where: short stacking energy: -165.199
Base-Backbone interact. energy: -0.122
local terms energy: -166.230089
where:
bonds (distance) C4'-P energy: -28.029
bonds (distance) P-C4' energy: -31.056
flat angles C4'-P-C4' energy: -35.408
flat angles P-C4'-P energy: -21.059
tors. eta vs tors. theta energy: -50.678
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: 3, replica: 1
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -560.076114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.076114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.130387 (E_RNA)
where:
Base-Base interactions energy: -406.713
where: short stacking energy: -163.945
Base-Backbone interact. energy: -0.004
local terms energy: -153.413412
where:
bonds (distance) C4'-P energy: -22.891
bonds (distance) P-C4' energy: -27.762
flat angles C4'-P-C4' energy: -28.574
flat angles P-C4'-P energy: -24.902
tors. eta vs tors. theta energy: -49.283
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: 8
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -548.292094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.292094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.490000 (E_RNA)
where:
Base-Base interactions energy: -393.316
where: short stacking energy: -151.006
Base-Backbone interact. energy: -0.043
local terms energy: -155.130175
where:
bonds (distance) C4'-P energy: -29.315
bonds (distance) P-C4' energy: -27.059
flat angles C4'-P-C4' energy: -31.422
flat angles P-C4'-P energy: -21.979
tors. eta vs tors. theta energy: -45.356
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: 7
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -540.801974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.801974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.187420 (E_RNA)
where:
Base-Base interactions energy: -383.205
where: short stacking energy: -153.178
Base-Backbone interact. energy: -0.011
local terms energy: -157.972022
where:
bonds (distance) C4'-P energy: -25.805
bonds (distance) P-C4' energy: -30.237
flat angles C4'-P-C4' energy: -33.325
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -46.004
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: 196
Temperature: 1.150000
Total energy: -532.827518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.827518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.030435 (E_RNA)
where:
Base-Base interactions energy: -383.263
where: short stacking energy: -150.399
Base-Backbone interact. energy: -0.008
local terms energy: -149.759799
where:
bonds (distance) C4'-P energy: -26.716
bonds (distance) P-C4' energy: -22.925
flat angles C4'-P-C4' energy: -33.811
flat angles P-C4'-P energy: -21.270
tors. eta vs tors. theta energy: -45.038
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: 9
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -518.817896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.817896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.297987 (E_RNA)
where:
Base-Base interactions energy: -369.374
where: short stacking energy: -140.161
Base-Backbone interact. energy: -0.005
local terms energy: -149.918600
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -27.329
flat angles C4'-P-C4' energy: -32.008
flat angles P-C4'-P energy: -21.565
tors. eta vs tors. theta energy: -43.830
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: 4
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -506.197182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.197182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.336119 (E_RNA)
where:
Base-Base interactions energy: -374.105
where: short stacking energy: -149.460
Base-Backbone interact. energy: -0.001
local terms energy: -133.663877
where:
bonds (distance) C4'-P energy: -20.612
bonds (distance) P-C4' energy: -23.033
flat angles C4'-P-C4' energy: -25.002
flat angles P-C4'-P energy: -20.868
tors. eta vs tors. theta energy: -44.149
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -514.868434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.868434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.257063 (E_RNA)
where:
Base-Base interactions energy: -372.993
where: short stacking energy: -143.441
Base-Backbone interact. energy: -0.004
local terms energy: -142.259824
where:
bonds (distance) C4'-P energy: -22.347
bonds (distance) P-C4' energy: -28.803
flat angles C4'-P-C4' energy: -30.107
flat angles P-C4'-P energy: -18.487
tors. eta vs tors. theta energy: -42.516
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: 10, replica: 6
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -447.818713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.818713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.657021 (E_RNA)
where:
Base-Base interactions energy: -328.832
where: short stacking energy: -125.255
Base-Backbone interact. energy: -0.312
local terms energy: -120.513063
where:
bonds (distance) C4'-P energy: -22.020
bonds (distance) P-C4' energy: -23.553
flat angles C4'-P-C4' energy: -28.992
flat angles P-C4'-P energy: -15.251
tors. eta vs tors. theta energy: -30.698
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -576.136282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.136282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.198242 (E_RNA)
where:
Base-Base interactions energy: -413.553
where: short stacking energy: -164.690
Base-Backbone interact. energy: -0.092
local terms energy: -162.553011
where:
bonds (distance) C4'-P energy: -25.031
bonds (distance) P-C4' energy: -30.128
flat angles C4'-P-C4' energy: -29.581
flat angles P-C4'-P energy: -26.695
tors. eta vs tors. theta energy: -51.118
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: 197
Temperature: 0.950000
Total energy: -567.023758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.023758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.187653 (E_RNA)
where:
Base-Base interactions energy: -409.540
where: short stacking energy: -161.752
Base-Backbone interact. energy: -0.596
local terms energy: -157.052257
where:
bonds (distance) C4'-P energy: -28.252
bonds (distance) P-C4' energy: -24.448
flat angles C4'-P-C4' energy: -27.172
flat angles P-C4'-P energy: -25.852
tors. eta vs tors. theta energy: -51.329
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: 3, replica: 5
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -557.456472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.456472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.594497 (E_RNA)
where:
Base-Base interactions energy: -406.385
where: short stacking energy: -159.348
Base-Backbone interact. energy: -0.001
local terms energy: -151.209017
where:
bonds (distance) C4'-P energy: -25.197
bonds (distance) P-C4' energy: -27.873
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -21.200
tors. eta vs tors. theta energy: -46.996
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -555.160586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.160586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.407137 (E_RNA)
where:
Base-Base interactions energy: -398.339
where: short stacking energy: -158.301
Base-Backbone interact. energy: -0.028
local terms energy: -157.040401
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -30.490
flat angles C4'-P-C4' energy: -32.013
flat angles P-C4'-P energy: -18.126
tors. eta vs tors. theta energy: -46.623
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: 8
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -541.305801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.305801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.372858 (E_RNA)
where:
Base-Base interactions energy: -392.845
where: short stacking energy: -156.801
Base-Backbone interact. energy: -0.579
local terms energy: -147.948461
where:
bonds (distance) C4'-P energy: -18.568
bonds (distance) P-C4' energy: -35.487
flat angles C4'-P-C4' energy: -28.766
flat angles P-C4'-P energy: -19.687
tors. eta vs tors. theta energy: -45.440
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: 9
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -526.373213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.373213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.380887 (E_RNA)
where:
Base-Base interactions energy: -387.131
where: short stacking energy: -152.780
Base-Backbone interact. energy: -0.007
local terms energy: -140.243160
where:
bonds (distance) C4'-P energy: -19.341
bonds (distance) P-C4' energy: -24.049
flat angles C4'-P-C4' energy: -26.582
flat angles P-C4'-P energy: -25.422
tors. eta vs tors. theta energy: -44.848
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -526.766990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.766990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.148265 (E_RNA)
where:
Base-Base interactions energy: -376.774
where: short stacking energy: -149.459
Base-Backbone interact. energy: -0.003
local terms energy: -150.371870
where:
bonds (distance) C4'-P energy: -23.233
bonds (distance) P-C4' energy: -29.246
flat angles C4'-P-C4' energy: -31.074
flat angles P-C4'-P energy: -20.169
tors. eta vs tors. theta energy: -46.649
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: 3
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -525.434027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.434027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.839035 (E_RNA)
where:
Base-Base interactions energy: -383.145
where: short stacking energy: -152.194
Base-Backbone interact. energy: -0.001
local terms energy: -144.818165
where:
bonds (distance) C4'-P energy: -26.385
bonds (distance) P-C4' energy: -28.759
flat angles C4'-P-C4' energy: -24.768
flat angles P-C4'-P energy: -18.137
tors. eta vs tors. theta energy: -46.770
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -507.258819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.258819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.835243 (E_RNA)
where:
Base-Base interactions energy: -368.093
where: short stacking energy: -143.562
Base-Backbone interact. energy: -0.043
local terms energy: -139.699107
where:
bonds (distance) C4'-P energy: -26.614
bonds (distance) P-C4' energy: -24.447
flat angles C4'-P-C4' energy: -23.409
flat angles P-C4'-P energy: -17.995
tors. eta vs tors. theta energy: -47.235
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: 10, replica: 6
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -442.265589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.265589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.514700 (E_RNA)
where:
Base-Base interactions energy: -321.489
where: short stacking energy: -123.856
Base-Backbone interact. energy: 1.294
local terms energy: -125.490211
where:
bonds (distance) C4'-P energy: -22.141
bonds (distance) P-C4' energy: -20.419
flat angles C4'-P-C4' energy: -25.769
flat angles P-C4'-P energy: -21.921
tors. eta vs tors. theta energy: -35.240
Dist. restrs. and SS energy: 3.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -578.421768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.421768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.494592 (E_RNA)
where:
Base-Base interactions energy: -412.061
where: short stacking energy: -166.330
Base-Backbone interact. energy: -0.002
local terms energy: -166.431328
where:
bonds (distance) C4'-P energy: -27.821
bonds (distance) P-C4' energy: -29.850
flat angles C4'-P-C4' energy: -33.343
flat angles P-C4'-P energy: -25.414
tors. eta vs tors. theta energy: -50.004
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: 2
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -576.026847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.026847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.130248 (E_RNA)
where:
Base-Base interactions energy: -413.364
where: short stacking energy: -160.421
Base-Backbone interact. energy: 0.579
local terms energy: -163.345331
where:
bonds (distance) C4'-P energy: -27.543
bonds (distance) P-C4' energy: -27.903
flat angles C4'-P-C4' energy: -31.837
flat angles P-C4'-P energy: -26.160
tors. eta vs tors. theta energy: -49.902
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -562.675693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.675693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.918377 (E_RNA)
where:
Base-Base interactions energy: -404.499
where: short stacking energy: -160.434
Base-Backbone interact. energy: -0.123
local terms energy: -158.297113
where:
bonds (distance) C4'-P energy: -26.362
bonds (distance) P-C4' energy: -27.518
flat angles C4'-P-C4' energy: -33.430
flat angles P-C4'-P energy: -21.479
tors. eta vs tors. theta energy: -49.508
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: 4, replica: 7
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -555.508478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.508478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.895992 (E_RNA)
where:
Base-Base interactions energy: -400.137
where: short stacking energy: -157.222
Base-Backbone interact. energy: -0.005
local terms energy: -155.754847
where:
bonds (distance) C4'-P energy: -22.048
bonds (distance) P-C4' energy: -32.345
flat angles C4'-P-C4' energy: -30.404
flat angles P-C4'-P energy: -23.506
tors. eta vs tors. theta energy: -47.452
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -531.235844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.235844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.696656 (E_RNA)
where:
Base-Base interactions energy: -384.940
where: short stacking energy: -151.627
Base-Backbone interact. energy: -0.024
local terms energy: -146.732438
where:
bonds (distance) C4'-P energy: -22.617
bonds (distance) P-C4' energy: -23.126
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -24.069
tors. eta vs tors. theta energy: -44.697
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -534.732432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.732432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.349777 (E_RNA)
where:
Base-Base interactions energy: -374.878
where: short stacking energy: -139.648
Base-Backbone interact. energy: -0.124
local terms energy: -160.348137
where:
bonds (distance) C4'-P energy: -26.619
bonds (distance) P-C4' energy: -29.313
flat angles C4'-P-C4' energy: -32.581
flat angles P-C4'-P energy: -26.912
tors. eta vs tors. theta energy: -44.924
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -512.720518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.720518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.355392 (E_RNA)
where:
Base-Base interactions energy: -365.203
where: short stacking energy: -139.016
Base-Backbone interact. energy: -0.008
local terms energy: -148.143726
where:
bonds (distance) C4'-P energy: -26.814
bonds (distance) P-C4' energy: -23.381
flat angles C4'-P-C4' energy: -30.432
flat angles P-C4'-P energy: -23.853
tors. eta vs tors. theta energy: -43.664
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -507.183765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.183765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.651343 (E_RNA)
where:
Base-Base interactions energy: -373.841
where: short stacking energy: -140.667
Base-Backbone interact. energy: -0.857
local terms energy: -135.748842
where:
bonds (distance) C4'-P energy: -20.024
bonds (distance) P-C4' energy: -23.106
flat angles C4'-P-C4' energy: -26.784
flat angles P-C4'-P energy: -22.534
tors. eta vs tors. theta energy: -43.301
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.795 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -521.808304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.808304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.267172 (E_RNA)
where:
Base-Base interactions energy: -374.862
where: short stacking energy: -143.009
Base-Backbone interact. energy: -0.015
local terms energy: -147.390246
where:
bonds (distance) C4'-P energy: -25.406
bonds (distance) P-C4' energy: -29.619
flat angles C4'-P-C4' energy: -31.395
flat angles P-C4'-P energy: -18.057
tors. eta vs tors. theta energy: -42.913
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -439.917038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.917038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.584527 (E_RNA)
where:
Base-Base interactions energy: -329.443
where: short stacking energy: -114.983
Base-Backbone interact. energy: 1.783
local terms energy: -113.070596
where:
bonds (distance) C4'-P energy: -19.315
bonds (distance) P-C4' energy: -23.721
flat angles C4'-P-C4' energy: -27.097
flat angles P-C4'-P energy: -12.997
tors. eta vs tors. theta energy: -29.940
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -571.728074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.728074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.110755 (E_RNA)
where:
Base-Base interactions energy: -409.931
where: short stacking energy: -164.714
Base-Backbone interact. energy: -0.594
local terms energy: -161.585647
where:
bonds (distance) C4'-P energy: -32.913
bonds (distance) P-C4' energy: -31.182
flat angles C4'-P-C4' energy: -28.118
flat angles P-C4'-P energy: -22.800
tors. eta vs tors. theta energy: -46.574
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -565.714145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.714145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.169656 (E_RNA)
where:
Base-Base interactions energy: -408.175
where: short stacking energy: -163.853
Base-Backbone interact. energy: -0.018
local terms energy: -158.118970
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -26.150
flat angles C4'-P-C4' energy: -32.453
flat angles P-C4'-P energy: -26.537
tors. eta vs tors. theta energy: -49.038
Dist. restrs. and SS energy: 0.456 (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: 199
Temperature: 1.000000
Total energy: -558.605853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.605853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.181065 (E_RNA)
where:
Base-Base interactions energy: -403.002
where: short stacking energy: -163.577
Base-Backbone interact. energy: -0.039
local terms energy: -156.140904
where:
bonds (distance) C4'-P energy: -26.492
bonds (distance) P-C4' energy: -27.195
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -23.259
tors. eta vs tors. theta energy: -49.027
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -551.062828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.062828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.161868 (E_RNA)
where:
Base-Base interactions energy: -404.357
where: short stacking energy: -163.647
Base-Backbone interact. energy: -0.003
local terms energy: -146.802000
where:
bonds (distance) C4'-P energy: -23.668
bonds (distance) P-C4' energy: -27.857
flat angles C4'-P-C4' energy: -29.006
flat angles P-C4'-P energy: -16.450
tors. eta vs tors. theta energy: -49.821
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: 5, replica: 8
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -548.032104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.032104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.236850 (E_RNA)
where:
Base-Base interactions energy: -387.542
where: short stacking energy: -152.343
Base-Backbone interact. energy: -0.001
local terms energy: -160.693570
where:
bonds (distance) C4'-P energy: -21.479
bonds (distance) P-C4' energy: -31.246
flat angles C4'-P-C4' energy: -33.646
flat angles P-C4'-P energy: -24.680
tors. eta vs tors. theta energy: -49.642
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: 3
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -531.513860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.513860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.889403 (E_RNA)
where:
Base-Base interactions energy: -383.542
where: short stacking energy: -148.196
Base-Backbone interact. energy: -0.012
local terms energy: -148.335110
where:
bonds (distance) C4'-P energy: -29.701
bonds (distance) P-C4' energy: -27.247
flat angles C4'-P-C4' energy: -26.833
flat angles P-C4'-P energy: -19.300
tors. eta vs tors. theta energy: -45.254
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -524.432775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.432775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.599583 (E_RNA)
where:
Base-Base interactions energy: -384.526
where: short stacking energy: -150.102
Base-Backbone interact. energy: -0.045
local terms energy: -140.028580
where:
bonds (distance) C4'-P energy: -20.540
bonds (distance) P-C4' energy: -27.517
flat angles C4'-P-C4' energy: -26.943
flat angles P-C4'-P energy: -21.696
tors. eta vs tors. theta energy: -43.332
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: 8, replica: 4
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -517.207631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.207631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.567393 (E_RNA)
where:
Base-Base interactions energy: -382.428
where: short stacking energy: -148.617
Base-Backbone interact. energy: -0.008
local terms energy: -136.131259
where:
bonds (distance) C4'-P energy: -14.830
bonds (distance) P-C4' energy: -22.973
flat angles C4'-P-C4' energy: -29.158
flat angles P-C4'-P energy: -21.735
tors. eta vs tors. theta energy: -47.435
Dist. restrs. and SS energy: 1.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -524.590794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.590794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.954114 (E_RNA)
where:
Base-Base interactions energy: -378.220
where: short stacking energy: -155.153
Base-Backbone interact. energy: -0.217
local terms energy: -146.810215
where:
bonds (distance) C4'-P energy: -20.161
bonds (distance) P-C4' energy: -21.785
flat angles C4'-P-C4' energy: -34.209
flat angles P-C4'-P energy: -23.184
tors. eta vs tors. theta energy: -47.471
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -421.967298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.967298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.050727 (E_RNA)
where:
Base-Base interactions energy: -317.513
where: short stacking energy: -114.837
Base-Backbone interact. energy: 1.337
local terms energy: -107.874567
where:
bonds (distance) C4'-P energy: -11.295
bonds (distance) P-C4' energy: -18.290
flat angles C4'-P-C4' energy: -22.100
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -35.336
Dist. restrs. and SS energy: 2.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -572.316233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.316233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.794919 (E_RNA)
where:
Base-Base interactions energy: -413.907
where: short stacking energy: -166.988
Base-Backbone interact. energy: -0.044
local terms energy: -158.843727
where:
bonds (distance) C4'-P energy: -24.689
bonds (distance) P-C4' energy: -30.142
flat angles C4'-P-C4' energy: -29.270
flat angles P-C4'-P energy: -25.264
tors. eta vs tors. theta energy: -49.478
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -566.042888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.042888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.311415 (E_RNA)
where:
Base-Base interactions energy: -412.866
where: short stacking energy: -166.503
Base-Backbone interact. energy: -0.001
local terms energy: -154.506735
where:
bonds (distance) C4'-P energy: -22.291
bonds (distance) P-C4' energy: -27.534
flat angles C4'-P-C4' energy: -28.856
flat angles P-C4'-P energy: -25.392
tors. eta vs tors. theta energy: -50.433
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -552.685657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.685657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.119086 (E_RNA)
where:
Base-Base interactions energy: -393.916
where: short stacking energy: -154.818
Base-Backbone interact. energy: -0.001
local terms energy: -159.201880
where:
bonds (distance) C4'-P energy: -23.751
bonds (distance) P-C4' energy: -28.982
flat angles C4'-P-C4' energy: -31.395
flat angles P-C4'-P energy: -25.451
tors. eta vs tors. theta energy: -49.623
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -545.046368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.046368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.307978 (E_RNA)
where:
Base-Base interactions energy: -401.935
where: short stacking energy: -154.868
Base-Backbone interact. energy: -0.006
local terms energy: -143.367664
where:
bonds (distance) C4'-P energy: -18.294
bonds (distance) P-C4' energy: -21.232
flat angles C4'-P-C4' energy: -28.696
flat angles P-C4'-P energy: -26.074
tors. eta vs tors. theta energy: -49.072
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -542.212628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.212628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.458962 (E_RNA)
where:
Base-Base interactions energy: -392.544
where: short stacking energy: -156.750
Base-Backbone interact. energy: -0.001
local terms energy: -149.914366
where:
bonds (distance) C4'-P energy: -24.243
bonds (distance) P-C4' energy: -28.228
flat angles C4'-P-C4' energy: -30.370
flat angles P-C4'-P energy: -19.052
tors. eta vs tors. theta energy: -48.022
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: 6, replica: 8
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -547.808856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.808856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.098547 (E_RNA)
where:
Base-Base interactions energy: -392.304
where: short stacking energy: -153.699
Base-Backbone interact. energy: -0.071
local terms energy: -155.723944
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -27.087
flat angles C4'-P-C4' energy: -29.644
flat angles P-C4'-P energy: -25.617
tors. eta vs tors. theta energy: -46.587
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: 4
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -533.784910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.784910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.513747 (E_RNA)
where:
Base-Base interactions energy: -382.963
where: short stacking energy: -158.589
Base-Backbone interact. energy: -0.128
local terms energy: -151.714186
where:
bonds (distance) C4'-P energy: -21.963
bonds (distance) P-C4' energy: -29.044
flat angles C4'-P-C4' energy: -32.401
flat angles P-C4'-P energy: -22.968
tors. eta vs tors. theta energy: -45.338
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -503.771151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.771151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.059214 (E_RNA)
where:
Base-Base interactions energy: -374.700
where: short stacking energy: -140.403
Base-Backbone interact. energy: -0.702
local terms energy: -128.656797
where:
bonds (distance) C4'-P energy: -23.390
bonds (distance) P-C4' energy: -19.912
flat angles C4'-P-C4' energy: -28.695
flat angles P-C4'-P energy: -14.761
tors. eta vs tors. theta energy: -41.899
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -522.770544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.770544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.170543 (E_RNA)
where:
Base-Base interactions energy: -373.716
where: short stacking energy: -137.656
Base-Backbone interact. energy: -0.021
local terms energy: -149.433220
where:
bonds (distance) C4'-P energy: -26.583
bonds (distance) P-C4' energy: -28.412
flat angles C4'-P-C4' energy: -34.102
flat angles P-C4'-P energy: -16.997
tors. eta vs tors. theta energy: -43.339
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: 10, replica: 6
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -455.914593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.914593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.185029 (E_RNA)
where:
Base-Base interactions energy: -325.270
where: short stacking energy: -120.129
Base-Backbone interact. energy: -0.555
local terms energy: -133.360158
where:
bonds (distance) C4'-P energy: -25.585
bonds (distance) P-C4' energy: -26.672
flat angles C4'-P-C4' energy: -24.813
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -36.474
Dist. restrs. and SS energy: 3.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -571.121320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.121320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.297976 (E_RNA)
where:
Base-Base interactions energy: -407.488
where: short stacking energy: -166.225
Base-Backbone interact. energy: -0.394
local terms energy: -163.415515
where:
bonds (distance) C4'-P energy: -26.008
bonds (distance) P-C4' energy: -28.375
flat angles C4'-P-C4' energy: -32.398
flat angles P-C4'-P energy: -26.366
tors. eta vs tors. theta energy: -50.269
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: 5
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -559.424887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.424887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.887152 (E_RNA)
where:
Base-Base interactions energy: -406.748
where: short stacking energy: -155.636
Base-Backbone interact. energy: -0.066
local terms energy: -153.073145
where:
bonds (distance) C4'-P energy: -20.554
bonds (distance) P-C4' energy: -30.266
flat angles C4'-P-C4' energy: -33.292
flat angles P-C4'-P energy: -20.086
tors. eta vs tors. theta energy: -48.876
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: 7
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -563.381577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.381577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.702846 (E_RNA)
where:
Base-Base interactions energy: -401.294
where: short stacking energy: -160.522
Base-Backbone interact. energy: -0.063
local terms energy: -162.346205
where:
bonds (distance) C4'-P energy: -29.094
bonds (distance) P-C4' energy: -28.367
flat angles C4'-P-C4' energy: -32.797
flat angles P-C4'-P energy: -23.988
tors. eta vs tors. theta energy: -48.101
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -548.166624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.166624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.558377 (E_RNA)
where:
Base-Base interactions energy: -399.134
where: short stacking energy: -155.236
Base-Backbone interact. energy: -0.052
local terms energy: -149.372056
where:
bonds (distance) C4'-P energy: -23.452
bonds (distance) P-C4' energy: -21.653
flat angles C4'-P-C4' energy: -30.929
flat angles P-C4'-P energy: -25.638
tors. eta vs tors. theta energy: -47.699
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: 5, replica: 3
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -541.839898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.839898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.266998 (E_RNA)
where:
Base-Base interactions energy: -391.212
where: short stacking energy: -154.800
Base-Backbone interact. energy: -0.122
local terms energy: -150.932097
where:
bonds (distance) C4'-P energy: -21.723
bonds (distance) P-C4' energy: -28.907
flat angles C4'-P-C4' energy: -29.857
flat angles P-C4'-P energy: -20.573
tors. eta vs tors. theta energy: -49.872
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: 4
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -529.045607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.045607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.320593 (E_RNA)
where:
Base-Base interactions energy: -378.637
where: short stacking energy: -146.963
Base-Backbone interact. energy: -0.000
local terms energy: -151.374625
where:
bonds (distance) C4'-P energy: -24.885
bonds (distance) P-C4' energy: -20.827
flat angles C4'-P-C4' energy: -34.696
flat angles P-C4'-P energy: -25.401
tors. eta vs tors. theta energy: -45.565
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -522.848575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.848575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.116747 (E_RNA)
where:
Base-Base interactions energy: -380.665
where: short stacking energy: -145.539
Base-Backbone interact. energy: -0.000
local terms energy: -142.451053
where:
bonds (distance) C4'-P energy: -19.288
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -29.251
flat angles P-C4'-P energy: -19.882
tors. eta vs tors. theta energy: -44.412
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: 201
Temperature: 1.250000
Total energy: -521.073588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.073588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.293510 (E_RNA)
where:
Base-Base interactions energy: -373.324
where: short stacking energy: -133.946
Base-Backbone interact. energy: -0.016
local terms energy: -148.318880
where:
bonds (distance) C4'-P energy: -30.221
bonds (distance) P-C4' energy: -24.949
flat angles C4'-P-C4' energy: -29.333
flat angles P-C4'-P energy: -20.793
tors. eta vs tors. theta energy: -43.023
Dist. restrs. and SS energy: 0.220 (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: 9
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -489.870416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.870416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.644672 (E_RNA)
where:
Base-Base interactions energy: -359.131
where: short stacking energy: -136.354
Base-Backbone interact. energy: -0.236
local terms energy: -131.277421
where:
bonds (distance) C4'-P energy: -19.513
bonds (distance) P-C4' energy: -21.033
flat angles C4'-P-C4' energy: -34.237
flat angles P-C4'-P energy: -18.072
tors. eta vs tors. theta energy: -38.423
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -431.593211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.593211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.591249 (E_RNA)
where:
Base-Base interactions energy: -312.182
where: short stacking energy: -118.267
Base-Backbone interact. energy: 0.381
local terms energy: -122.790663
where:
bonds (distance) C4'-P energy: -24.620
bonds (distance) P-C4' energy: -20.283
flat angles C4'-P-C4' energy: -29.895
flat angles P-C4'-P energy: -16.759
tors. eta vs tors. theta energy: -31.233
Dist. restrs. and SS energy: 2.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -577.469876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.469876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.694723 (E_RNA)
where:
Base-Base interactions energy: -414.999
where: short stacking energy: -168.943
Base-Backbone interact. energy: -0.240
local terms energy: -163.613258
where:
bonds (distance) C4'-P energy: -24.827
bonds (distance) P-C4' energy: -30.949
flat angles C4'-P-C4' energy: -32.845
flat angles P-C4'-P energy: -25.166
tors. eta vs tors. theta energy: -49.826
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -568.558825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.558825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.091235 (E_RNA)
where:
Base-Base interactions energy: -402.216
where: short stacking energy: -158.403
Base-Backbone interact. energy: -0.004
local terms energy: -166.870922
where:
bonds (distance) C4'-P energy: -31.406
bonds (distance) P-C4' energy: -28.239
flat angles C4'-P-C4' energy: -35.524
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -48.762
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -559.711701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.711701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.127535 (E_RNA)
where:
Base-Base interactions energy: -402.832
where: short stacking energy: -158.047
Base-Backbone interact. energy: -0.413
local terms energy: -156.882104
where:
bonds (distance) C4'-P energy: -32.751
bonds (distance) P-C4' energy: -25.594
flat angles C4'-P-C4' energy: -30.083
flat angles P-C4'-P energy: -21.105
tors. eta vs tors. theta energy: -47.349
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -548.151625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.151625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.251762 (E_RNA)
where:
Base-Base interactions energy: -400.026
where: short stacking energy: -160.607
Base-Backbone interact. energy: -0.003
local terms energy: -148.223206
where:
bonds (distance) C4'-P energy: -23.411
bonds (distance) P-C4' energy: -28.122
flat angles C4'-P-C4' energy: -27.740
flat angles P-C4'-P energy: -21.896
tors. eta vs tors. theta energy: -47.054
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -541.382829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.382829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.720235 (E_RNA)
where:
Base-Base interactions energy: -396.550
where: short stacking energy: -155.535
Base-Backbone interact. energy: -0.005
local terms energy: -145.165315
where:
bonds (distance) C4'-P energy: -26.279
bonds (distance) P-C4' energy: -29.919
flat angles C4'-P-C4' energy: -26.143
flat angles P-C4'-P energy: -18.670
tors. eta vs tors. theta energy: -44.154
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: 3
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -535.262688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.262688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.692108 (E_RNA)
where:
Base-Base interactions energy: -382.388
where: short stacking energy: -153.489
Base-Backbone interact. energy: -0.006
local terms energy: -153.298270
where:
bonds (distance) C4'-P energy: -26.536
bonds (distance) P-C4' energy: -26.350
flat angles C4'-P-C4' energy: -27.485
flat angles P-C4'-P energy: -25.229
tors. eta vs tors. theta energy: -47.698
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: 7, replica: 8
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -527.346050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.346050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.824032 (E_RNA)
where:
Base-Base interactions energy: -385.246
where: short stacking energy: -148.775
Base-Backbone interact. energy: -0.000
local terms energy: -142.577433
where:
bonds (distance) C4'-P energy: -27.595
bonds (distance) P-C4' energy: -19.049
flat angles C4'-P-C4' energy: -27.823
flat angles P-C4'-P energy: -24.352
tors. eta vs tors. theta energy: -43.759
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: 8, replica: 10
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -509.431889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.431889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.121605 (E_RNA)
where:
Base-Base interactions energy: -376.111
where: short stacking energy: -142.134
Base-Backbone interact. energy: -0.006
local terms energy: -134.004947
where:
bonds (distance) C4'-P energy: -12.225
bonds (distance) P-C4' energy: -26.615
flat angles C4'-P-C4' energy: -28.643
flat angles P-C4'-P energy: -21.663
tors. eta vs tors. theta energy: -44.859
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -434.089171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.089171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.839906 (E_RNA)
where:
Base-Base interactions energy: -320.268
where: short stacking energy: -118.619
Base-Backbone interact. energy: 3.195
local terms energy: -119.766354
where:
bonds (distance) C4'-P energy: -22.658
bonds (distance) P-C4' energy: -24.827
flat angles C4'-P-C4' energy: -23.172
flat angles P-C4'-P energy: -19.698
tors. eta vs tors. theta energy: -29.413
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: 9
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -480.558460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.558460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.147998 (E_RNA)
where:
Base-Base interactions energy: -349.416
where: short stacking energy: -131.332
Base-Backbone interact. energy: -0.308
local terms energy: -131.423936
where:
bonds (distance) C4'-P energy: -17.529
bonds (distance) P-C4' energy: -20.490
flat angles C4'-P-C4' energy: -29.445
flat angles P-C4'-P energy: -20.088
tors. eta vs tors. theta energy: -43.872
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: 1, replica: 5
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -571.164681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.164681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.443882 (E_RNA)
where:
Base-Base interactions energy: -413.750
where: short stacking energy: -163.334
Base-Backbone interact. energy: -0.002
local terms energy: -158.164759
where:
bonds (distance) C4'-P energy: -32.097
bonds (distance) P-C4' energy: -25.384
flat angles C4'-P-C4' energy: -30.593
flat angles P-C4'-P energy: -23.639
tors. eta vs tors. theta energy: -46.452
Dist. restrs. and SS energy: 0.279 (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: 1
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -564.695894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.695894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.903612 (E_RNA)
where:
Base-Base interactions energy: -408.420
where: short stacking energy: -163.449
Base-Backbone interact. energy: -0.003
local terms energy: -156.480868
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -24.969
flat angles C4'-P-C4' energy: -33.732
flat angles P-C4'-P energy: -21.645
tors. eta vs tors. theta energy: -51.254
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: 2
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -557.947755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.947755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.194136 (E_RNA)
where:
Base-Base interactions energy: -407.267
where: short stacking energy: -165.724
Base-Backbone interact. energy: -0.258
local terms energy: -150.668948
where:
bonds (distance) C4'-P energy: -21.969
bonds (distance) P-C4' energy: -26.736
flat angles C4'-P-C4' energy: -34.767
flat angles P-C4'-P energy: -22.842
tors. eta vs tors. theta energy: -44.356
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -557.390966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.390966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.838767 (E_RNA)
where:
Base-Base interactions energy: -400.303
where: short stacking energy: -157.601
Base-Backbone interact. energy: -0.208
local terms energy: -157.327844
where:
bonds (distance) C4'-P energy: -25.584
bonds (distance) P-C4' energy: -26.417
flat angles C4'-P-C4' energy: -35.227
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -46.105
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: 7
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -547.481915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.481915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.854708 (E_RNA)
where:
Base-Base interactions energy: -396.659
where: short stacking energy: -155.097
Base-Backbone interact. energy: -0.213
local terms energy: -150.982898
where:
bonds (distance) C4'-P energy: -29.464
bonds (distance) P-C4' energy: -23.129
flat angles C4'-P-C4' energy: -31.070
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -46.406
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: 8
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -528.814306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.814306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.988237 (E_RNA)
where:
Base-Base interactions energy: -383.426
where: short stacking energy: -152.717
Base-Backbone interact. energy: -0.005
local terms energy: -146.557173
where:
bonds (distance) C4'-P energy: -28.001
bonds (distance) P-C4' energy: -24.175
flat angles C4'-P-C4' energy: -28.178
flat angles P-C4'-P energy: -20.809
tors. eta vs tors. theta energy: -45.395
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -512.379001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.379001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.246631 (E_RNA)
where:
Base-Base interactions energy: -360.855
where: short stacking energy: -141.067
Base-Backbone interact. energy: -0.317
local terms energy: -152.193933
where:
bonds (distance) C4'-P energy: -25.556
bonds (distance) P-C4' energy: -28.759
flat angles C4'-P-C4' energy: -29.417
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -44.661
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -511.127479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.127479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.471218 (E_RNA)
where:
Base-Base interactions energy: -380.810
where: short stacking energy: -150.851
Base-Backbone interact. energy: -0.019
local terms energy: -130.705057
where:
bonds (distance) C4'-P energy: -14.398
bonds (distance) P-C4' energy: -25.190
flat angles C4'-P-C4' energy: -25.335
flat angles P-C4'-P energy: -23.058
tors. eta vs tors. theta energy: -42.723
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -471.582316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.582316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.385604 (E_RNA)
where:
Base-Base interactions energy: -343.537
where: short stacking energy: -133.310
Base-Backbone interact. energy: -0.946
local terms energy: -128.902212
where:
bonds (distance) C4'-P energy: -25.833
bonds (distance) P-C4' energy: -22.646
flat angles C4'-P-C4' energy: -32.452
flat angles P-C4'-P energy: -15.290
tors. eta vs tors. theta energy: -32.682
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -499.468740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.468740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.957171 (E_RNA)
where:
Base-Base interactions energy: -357.492
where: short stacking energy: -137.063
Base-Backbone interact. energy: -0.004
local terms energy: -142.461585
where:
bonds (distance) C4'-P energy: -20.322
bonds (distance) P-C4' energy: -31.129
flat angles C4'-P-C4' energy: -28.532
flat angles P-C4'-P energy: -21.272
tors. eta vs tors. theta energy: -41.205
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -568.984369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.984369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.103479 (E_RNA)
where:
Base-Base interactions energy: -414.046
where: short stacking energy: -168.447
Base-Backbone interact. energy: -0.214
local terms energy: -154.844106
where:
bonds (distance) C4'-P energy: -21.723
bonds (distance) P-C4' energy: -27.982
flat angles C4'-P-C4' energy: -30.856
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -50.305
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -572.484688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.484688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.616853 (E_RNA)
where:
Base-Base interactions energy: -405.879
where: short stacking energy: -155.789
Base-Backbone interact. energy: -0.041
local terms energy: -166.697045
where:
bonds (distance) C4'-P energy: -28.384
bonds (distance) P-C4' energy: -28.342
flat angles C4'-P-C4' energy: -33.476
flat angles P-C4'-P energy: -26.395
tors. eta vs tors. theta energy: -50.100
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: 4
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -565.432662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.432662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.160770 (E_RNA)
where:
Base-Base interactions energy: -408.866
where: short stacking energy: -166.570
Base-Backbone interact. energy: -0.001
local terms energy: -157.459762
where:
bonds (distance) C4'-P energy: -27.652
bonds (distance) P-C4' energy: -19.846
flat angles C4'-P-C4' energy: -32.431
flat angles P-C4'-P energy: -26.898
tors. eta vs tors. theta energy: -50.633
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -553.408515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.408515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.500332 (E_RNA)
where:
Base-Base interactions energy: -395.383
where: short stacking energy: -160.770
Base-Backbone interact. energy: -0.100
local terms energy: -158.017685
where:
bonds (distance) C4'-P energy: -27.151
bonds (distance) P-C4' energy: -26.111
flat angles C4'-P-C4' energy: -29.286
flat angles P-C4'-P energy: -24.853
tors. eta vs tors. theta energy: -50.617
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: 5, replica: 7
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -555.158072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.158072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.625190 (E_RNA)
where:
Base-Base interactions energy: -394.517
where: short stacking energy: -164.241
Base-Backbone interact. energy: -0.003
local terms energy: -161.104504
where:
bonds (distance) C4'-P energy: -27.043
bonds (distance) P-C4' energy: -30.064
flat angles C4'-P-C4' energy: -31.595
flat angles P-C4'-P energy: -24.625
tors. eta vs tors. theta energy: -47.778
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -517.102365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.102365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.459050 (E_RNA)
where:
Base-Base interactions energy: -376.796
where: short stacking energy: -142.488
Base-Backbone interact. energy: -0.030
local terms energy: -140.632916
where:
bonds (distance) C4'-P energy: -27.420
bonds (distance) P-C4' energy: -28.330
flat angles C4'-P-C4' energy: -24.517
flat angles P-C4'-P energy: -17.679
tors. eta vs tors. theta energy: -42.687
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -540.008781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.008781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.469707 (E_RNA)
where:
Base-Base interactions energy: -389.622
where: short stacking energy: -157.117
Base-Backbone interact. energy: 0.031
local terms energy: -151.914482
where:
bonds (distance) C4'-P energy: -28.939
bonds (distance) P-C4' energy: -21.063
flat angles C4'-P-C4' energy: -33.077
flat angles P-C4'-P energy: -21.496
tors. eta vs tors. theta energy: -47.339
Dist. restrs. and SS energy: 0.461 (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: 10
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -531.478816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.478816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.028160 (E_RNA)
where:
Base-Base interactions energy: -379.835
where: short stacking energy: -147.264
Base-Backbone interact. energy: -0.106
local terms energy: -152.087559
where:
bonds (distance) C4'-P energy: -25.119
bonds (distance) P-C4' energy: -24.126
flat angles C4'-P-C4' energy: -32.962
flat angles P-C4'-P energy: -22.486
tors. eta vs tors. theta energy: -47.393
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -502.119198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.119198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.194256 (E_RNA)
where:
Base-Base interactions energy: -361.644
where: short stacking energy: -143.193
Base-Backbone interact. energy: -0.015
local terms energy: -141.534758
where:
bonds (distance) C4'-P energy: -24.789
bonds (distance) P-C4' energy: -24.795
flat angles C4'-P-C4' energy: -27.189
flat angles P-C4'-P energy: -19.823
tors. eta vs tors. theta energy: -44.939
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -443.300641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.300641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.824365 (E_RNA)
where:
Base-Base interactions energy: -338.837
where: short stacking energy: -122.842
Base-Backbone interact. energy: -0.240
local terms energy: -104.747348
where:
bonds (distance) C4'-P energy: -14.911
bonds (distance) P-C4' energy: -16.565
flat angles C4'-P-C4' energy: -20.305
flat angles P-C4'-P energy: -22.321
tors. eta vs tors. theta energy: -30.645
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: 1, replica: 5
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -571.219235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.219235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.198002 (E_RNA)
where:
Base-Base interactions energy: -405.288
where: short stacking energy: -166.036
Base-Backbone interact. energy: -0.089
local terms energy: -166.820454
where:
bonds (distance) C4'-P energy: -29.601
bonds (distance) P-C4' energy: -29.444
flat angles C4'-P-C4' energy: -35.429
flat angles P-C4'-P energy: -24.094
tors. eta vs tors. theta energy: -48.253
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -567.973995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.973995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.143138 (E_RNA)
where:
Base-Base interactions energy: -410.695
where: short stacking energy: -167.379
Base-Backbone interact. energy: -0.001
local terms energy: -157.447036
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -28.965
flat angles C4'-P-C4' energy: -29.615
flat angles P-C4'-P energy: -25.948
tors. eta vs tors. theta energy: -46.477
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: 1
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -574.936476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.936476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.177295 (E_RNA)
where:
Base-Base interactions energy: -405.958
where: short stacking energy: -160.454
Base-Backbone interact. energy: -0.002
local terms energy: -169.217471
where:
bonds (distance) C4'-P energy: -32.123
bonds (distance) P-C4' energy: -27.391
flat angles C4'-P-C4' energy: -33.780
flat angles P-C4'-P energy: -25.947
tors. eta vs tors. theta energy: -49.976
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: 7
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -547.138073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.138073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.650083 (E_RNA)
where:
Base-Base interactions energy: -403.084
where: short stacking energy: -161.218
Base-Backbone interact. energy: -0.001
local terms energy: -144.564476
where:
bonds (distance) C4'-P energy: -17.926
bonds (distance) P-C4' energy: -26.945
flat angles C4'-P-C4' energy: -27.540
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -48.342
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -559.969381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.969381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.513852 (E_RNA)
where:
Base-Base interactions energy: -402.090
where: short stacking energy: -159.402
Base-Backbone interact. energy: -0.007
local terms energy: -158.416368
where:
bonds (distance) C4'-P energy: -26.991
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -33.741
flat angles P-C4'-P energy: -23.875
tors. eta vs tors. theta energy: -49.779
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -527.244230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.244230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.445750 (E_RNA)
where:
Base-Base interactions energy: -390.066
where: short stacking energy: -151.309
Base-Backbone interact. energy: -0.010
local terms energy: -137.369879
where:
bonds (distance) C4'-P energy: -17.388
bonds (distance) P-C4' energy: -25.983
flat angles C4'-P-C4' energy: -27.589
flat angles P-C4'-P energy: -23.651
tors. eta vs tors. theta energy: -42.759
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: 7, replica: 3
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -517.370192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.370192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.559913 (E_RNA)
where:
Base-Base interactions energy: -369.517
where: short stacking energy: -145.462
Base-Backbone interact. energy: -0.015
local terms energy: -148.339972
where:
bonds (distance) C4'-P energy: -17.308
bonds (distance) P-C4' energy: -28.933
flat angles C4'-P-C4' energy: -28.320
flat angles P-C4'-P energy: -23.579
tors. eta vs tors. theta energy: -50.200
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -517.766361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.766361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.169347 (E_RNA)
where:
Base-Base interactions energy: -379.376
where: short stacking energy: -153.578
Base-Backbone interact. energy: -0.033
local terms energy: -138.759739
where:
bonds (distance) C4'-P energy: -21.047
bonds (distance) P-C4' energy: -23.907
flat angles C4'-P-C4' energy: -28.042
flat angles P-C4'-P energy: -22.226
tors. eta vs tors. theta energy: -43.538
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: 9, replica: 9
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -505.044174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.044174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.593152 (E_RNA)
where:
Base-Base interactions energy: -368.764
where: short stacking energy: -142.112
Base-Backbone interact. energy: -0.020
local terms energy: -136.809523
where:
bonds (distance) C4'-P energy: -18.056
bonds (distance) P-C4' energy: -23.202
flat angles C4'-P-C4' energy: -28.042
flat angles P-C4'-P energy: -25.904
tors. eta vs tors. theta energy: -41.605
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -445.757636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.757636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.197039 (E_RNA)
where:
Base-Base interactions energy: -331.940
where: short stacking energy: -117.795
Base-Backbone interact. energy: 4.963
local terms energy: -124.220174
where:
bonds (distance) C4'-P energy: -19.098
bonds (distance) P-C4' energy: -28.083
flat angles C4'-P-C4' energy: -27.585
flat angles P-C4'-P energy: -16.447
tors. eta vs tors. theta energy: -33.006
Dist. restrs. and SS energy: 5.439 (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: 4
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -568.295102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.295102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.667947 (E_RNA)
where:
Base-Base interactions energy: -411.117
where: short stacking energy: -164.527
Base-Backbone interact. energy: -0.011
local terms energy: -157.539757
where:
bonds (distance) C4'-P energy: -24.974
bonds (distance) P-C4' energy: -27.983
flat angles C4'-P-C4' energy: -32.316
flat angles P-C4'-P energy: -24.145
tors. eta vs tors. theta energy: -48.121
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: 5
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -568.025299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.025299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.368848 (E_RNA)
where:
Base-Base interactions energy: -398.586
where: short stacking energy: -157.988
Base-Backbone interact. energy: -0.009
local terms energy: -170.079777
where:
bonds (distance) C4'-P energy: -28.909
bonds (distance) P-C4' energy: -33.224
flat angles C4'-P-C4' energy: -33.035
flat angles P-C4'-P energy: -25.232
tors. eta vs tors. theta energy: -49.680
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -563.631349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.631349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.424707 (E_RNA)
where:
Base-Base interactions energy: -407.494
where: short stacking energy: -162.087
Base-Backbone interact. energy: -0.000
local terms energy: -156.930334
where:
bonds (distance) C4'-P energy: -27.854
bonds (distance) P-C4' energy: -22.907
flat angles C4'-P-C4' energy: -31.280
flat angles P-C4'-P energy: -25.564
tors. eta vs tors. theta energy: -49.326
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -545.487680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.487680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.083879 (E_RNA)
where:
Base-Base interactions energy: -396.203
where: short stacking energy: -165.277
Base-Backbone interact. energy: -0.289
local terms energy: -149.591292
where:
bonds (distance) C4'-P energy: -22.873
bonds (distance) P-C4' energy: -22.156
flat angles C4'-P-C4' energy: -28.740
flat angles P-C4'-P energy: -24.507
tors. eta vs tors. theta energy: -51.315
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: 5, replica: 8
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -542.088607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.088607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.649343 (E_RNA)
where:
Base-Base interactions energy: -394.509
where: short stacking energy: -156.783
Base-Backbone interact. energy: -0.018
local terms energy: -148.122562
where:
bonds (distance) C4'-P energy: -21.375
bonds (distance) P-C4' energy: -31.243
flat angles C4'-P-C4' energy: -29.679
flat angles P-C4'-P energy: -19.234
tors. eta vs tors. theta energy: -46.592
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -551.036276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.036276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.276824 (E_RNA)
where:
Base-Base interactions energy: -396.678
where: short stacking energy: -165.960
Base-Backbone interact. energy: -0.010
local terms energy: -154.588762
where:
bonds (distance) C4'-P energy: -22.501
bonds (distance) P-C4' energy: -20.532
flat angles C4'-P-C4' energy: -34.389
flat angles P-C4'-P energy: -25.280
tors. eta vs tors. theta energy: -51.887
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: 10
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -525.510962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.510962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.103470 (E_RNA)
where:
Base-Base interactions energy: -390.166
where: short stacking energy: -155.171
Base-Backbone interact. energy: -0.026
local terms energy: -135.911945
where:
bonds (distance) C4'-P energy: -13.234
bonds (distance) P-C4' energy: -27.676
flat angles C4'-P-C4' energy: -30.514
flat angles P-C4'-P energy: -19.299
tors. eta vs tors. theta energy: -45.189
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -512.856966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.856966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.326223 (E_RNA)
where:
Base-Base interactions energy: -377.389
where: short stacking energy: -143.336
Base-Backbone interact. energy: -0.112
local terms energy: -136.146912
where:
bonds (distance) C4'-P energy: -32.068
bonds (distance) P-C4' energy: -25.620
flat angles C4'-P-C4' energy: -24.326
flat angles P-C4'-P energy: -11.293
tors. eta vs tors. theta energy: -42.840
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -501.142583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.142583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.460353 (E_RNA)
where:
Base-Base interactions energy: -360.358
where: short stacking energy: -135.790
Base-Backbone interact. energy: -0.119
local terms energy: -140.983460
where:
bonds (distance) C4'-P energy: -21.435
bonds (distance) P-C4' energy: -29.039
flat angles C4'-P-C4' energy: -27.544
flat angles P-C4'-P energy: -17.383
tors. eta vs tors. theta energy: -45.582
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: 6
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -439.062339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.062339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.264231 (E_RNA)
where:
Base-Base interactions energy: -316.106
where: short stacking energy: -123.688
Base-Backbone interact. energy: -0.226
local terms energy: -128.379909
where:
bonds (distance) C4'-P energy: -25.116
bonds (distance) P-C4' energy: -25.791
flat angles C4'-P-C4' energy: -23.665
flat angles P-C4'-P energy: -19.212
tors. eta vs tors. theta energy: -34.597
Dist. restrs. and SS energy: 4.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -574.554192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.554192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.636329 (E_RNA)
where:
Base-Base interactions energy: -411.125
where: short stacking energy: -166.341
Base-Backbone interact. energy: -0.003
local terms energy: -163.860482
where:
bonds (distance) C4'-P energy: -26.148
bonds (distance) P-C4' energy: -26.224
flat angles C4'-P-C4' energy: -34.676
flat angles P-C4'-P energy: -27.396
tors. eta vs tors. theta energy: -49.417
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -565.401346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.401346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.580677 (E_RNA)
where:
Base-Base interactions energy: -404.933
where: short stacking energy: -159.242
Base-Backbone interact. energy: -0.280
local terms energy: -160.367267
where:
bonds (distance) C4'-P energy: -25.333
bonds (distance) P-C4' energy: -28.881
flat angles C4'-P-C4' energy: -33.641
flat angles P-C4'-P energy: -25.140
tors. eta vs tors. theta energy: -47.372
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: 5
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -560.571511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.571511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.974586 (E_RNA)
where:
Base-Base interactions energy: -404.335
where: short stacking energy: -160.848
Base-Backbone interact. energy: -0.009
local terms energy: -156.630708
where:
bonds (distance) C4'-P energy: -24.769
bonds (distance) P-C4' energy: -27.591
flat angles C4'-P-C4' energy: -28.297
flat angles P-C4'-P energy: -24.811
tors. eta vs tors. theta energy: -51.163
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: 4, replica: 8
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -549.359135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.359135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.902696 (E_RNA)
where:
Base-Base interactions energy: -402.317
where: short stacking energy: -153.420
Base-Backbone interact. energy: -1.200
local terms energy: -146.385698
where:
bonds (distance) C4'-P energy: -23.089
bonds (distance) P-C4' energy: -28.953
flat angles C4'-P-C4' energy: -26.654
flat angles P-C4'-P energy: -21.671
tors. eta vs tors. theta energy: -46.019
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -541.767280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.767280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.092216 (E_RNA)
where:
Base-Base interactions energy: -404.409
where: short stacking energy: -160.376
Base-Backbone interact. energy: -0.064
local terms energy: -137.619777
where:
bonds (distance) C4'-P energy: -19.503
bonds (distance) P-C4' energy: -25.818
flat angles C4'-P-C4' energy: -25.610
flat angles P-C4'-P energy: -21.832
tors. eta vs tors. theta energy: -44.858
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: 6, replica: 10
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -525.704241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.704241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.852210 (E_RNA)
where:
Base-Base interactions energy: -381.115
where: short stacking energy: -150.115
Base-Backbone interact. energy: -0.002
local terms energy: -145.735104
where:
bonds (distance) C4'-P energy: -23.076
bonds (distance) P-C4' energy: -18.801
flat angles C4'-P-C4' energy: -29.716
flat angles P-C4'-P energy: -25.363
tors. eta vs tors. theta energy: -48.780
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -531.231803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.231803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.168513 (E_RNA)
where:
Base-Base interactions energy: -387.566
where: short stacking energy: -154.080
Base-Backbone interact. energy: -0.118
local terms energy: -144.484139
where:
bonds (distance) C4'-P energy: -26.952
bonds (distance) P-C4' energy: -21.258
flat angles C4'-P-C4' energy: -30.321
flat angles P-C4'-P energy: -18.101
tors. eta vs tors. theta energy: -47.852
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: 9
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -519.027946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.027946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.034329 (E_RNA)
where:
Base-Base interactions energy: -384.380
where: short stacking energy: -147.370
Base-Backbone interact. energy: -0.611
local terms energy: -135.043329
where:
bonds (distance) C4'-P energy: -22.733
bonds (distance) P-C4' energy: -23.242
flat angles C4'-P-C4' energy: -27.579
flat angles P-C4'-P energy: -14.908
tors. eta vs tors. theta energy: -46.582
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -509.241102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.241102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.863316 (E_RNA)
where:
Base-Base interactions energy: -364.589
where: short stacking energy: -142.459
Base-Backbone interact. energy: -0.530
local terms energy: -144.743989
where:
bonds (distance) C4'-P energy: -22.401
bonds (distance) P-C4' energy: -26.203
flat angles C4'-P-C4' energy: -27.612
flat angles P-C4'-P energy: -18.159
tors. eta vs tors. theta energy: -50.368
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: 10, replica: 6
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -447.007062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.007062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.831670 (E_RNA)
where:
Base-Base interactions energy: -332.637
where: short stacking energy: -126.787
Base-Backbone interact. energy: 1.825
local terms energy: -120.019782
where:
bonds (distance) C4'-P energy: -20.326
bonds (distance) P-C4' energy: -26.994
flat angles C4'-P-C4' energy: -19.465
flat angles P-C4'-P energy: -19.629
tors. eta vs tors. theta energy: -33.606
Dist. restrs. and SS energy: 3.825 (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: 1
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -582.202446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.202446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.252243 (E_RNA)
where:
Base-Base interactions energy: -412.557
where: short stacking energy: -171.619
Base-Backbone interact. energy: -0.000
local terms energy: -169.695326
where:
bonds (distance) C4'-P energy: -29.775
bonds (distance) P-C4' energy: -28.469
flat angles C4'-P-C4' energy: -34.189
flat angles P-C4'-P energy: -26.336
tors. eta vs tors. theta energy: -50.927
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: 4
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -556.386392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.386392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.673577 (E_RNA)
where:
Base-Base interactions energy: -403.286
where: short stacking energy: -163.074
Base-Backbone interact. energy: -0.002
local terms energy: -153.916305
where:
bonds (distance) C4'-P energy: -23.715
bonds (distance) P-C4' energy: -28.023
flat angles C4'-P-C4' energy: -30.671
flat angles P-C4'-P energy: -22.963
tors. eta vs tors. theta energy: -48.545
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -567.394024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.394024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.914658 (E_RNA)
where:
Base-Base interactions energy: -399.265
where: short stacking energy: -164.419
Base-Backbone interact. energy: -0.004
local terms energy: -170.165899
where:
bonds (distance) C4'-P energy: -27.027
bonds (distance) P-C4' energy: -34.435
flat angles C4'-P-C4' energy: -31.844
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -51.346
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -562.674452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.674452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.838957 (E_RNA)
where:
Base-Base interactions energy: -402.399
where: short stacking energy: -159.559
Base-Backbone interact. energy: -0.010
local terms energy: -160.429818
where:
bonds (distance) C4'-P energy: -25.277
bonds (distance) P-C4' energy: -31.802
flat angles C4'-P-C4' energy: -32.467
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -48.696
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: 7
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -543.031487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.031487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.473888 (E_RNA)
where:
Base-Base interactions energy: -393.029
where: short stacking energy: -162.345
Base-Backbone interact. energy: -0.253
local terms energy: -150.192132
where:
bonds (distance) C4'-P energy: -21.866
bonds (distance) P-C4' energy: -24.415
flat angles C4'-P-C4' energy: -28.222
flat angles P-C4'-P energy: -25.467
tors. eta vs tors. theta energy: -50.223
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: 10
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -534.973831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.973831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.478401 (E_RNA)
where:
Base-Base interactions energy: -387.831
where: short stacking energy: -148.788
Base-Backbone interact. energy: -0.042
local terms energy: -147.762785
where:
bonds (distance) C4'-P energy: -20.808
bonds (distance) P-C4' energy: -27.850
flat angles C4'-P-C4' energy: -30.561
flat angles P-C4'-P energy: -22.893
tors. eta vs tors. theta energy: -45.651
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -519.613070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.613070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.101185 (E_RNA)
where:
Base-Base interactions energy: -377.518
where: short stacking energy: -146.948
Base-Backbone interact. energy: -0.002
local terms energy: -142.581113
where:
bonds (distance) C4'-P energy: -12.853
bonds (distance) P-C4' energy: -30.025
flat angles C4'-P-C4' energy: -29.909
flat angles P-C4'-P energy: -21.940
tors. eta vs tors. theta energy: -47.855
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -518.083168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.083168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.509373 (E_RNA)
where:
Base-Base interactions energy: -369.052
where: short stacking energy: -146.021
Base-Backbone interact. energy: -0.002
local terms energy: -152.298109
where:
bonds (distance) C4'-P energy: -28.980
bonds (distance) P-C4' energy: -18.787
flat angles C4'-P-C4' energy: -33.742
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: -46.382
Dist. restrs. and SS energy: 2.426 (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: 3
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -503.910401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.910401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.566957 (E_RNA)
where:
Base-Base interactions energy: -372.186
where: short stacking energy: -146.426
Base-Backbone interact. energy: -0.049
local terms energy: -132.331669
where:
bonds (distance) C4'-P energy: -17.841
bonds (distance) P-C4' energy: -23.540
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -15.057
tors. eta vs tors. theta energy: -45.560
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: 10, replica: 6
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -445.312682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.312682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.456825 (E_RNA)
where:
Base-Base interactions energy: -320.574
where: short stacking energy: -122.080
Base-Backbone interact. energy: -0.484
local terms energy: -129.399769
where:
bonds (distance) C4'-P energy: -23.329
bonds (distance) P-C4' energy: -26.203
flat angles C4'-P-C4' energy: -29.778
flat angles P-C4'-P energy: -17.853
tors. eta vs tors. theta energy: -32.237
Dist. restrs. and SS energy: 5.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -575.666513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.666513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.762546 (E_RNA)
where:
Base-Base interactions energy: -410.326
where: short stacking energy: -165.500
Base-Backbone interact. energy: -0.009
local terms energy: -165.427765
where:
bonds (distance) C4'-P energy: -28.323
bonds (distance) P-C4' energy: -26.395
flat angles C4'-P-C4' energy: -32.061
flat angles P-C4'-P energy: -28.771
tors. eta vs tors. theta energy: -49.879
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: 2, replica: 5
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -568.690423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.690423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.884460 (E_RNA)
where:
Base-Base interactions energy: -416.075
where: short stacking energy: -170.390
Base-Backbone interact. energy: -0.122
local terms energy: -152.897546
where:
bonds (distance) C4'-P energy: -20.415
bonds (distance) P-C4' energy: -22.481
flat angles C4'-P-C4' energy: -36.175
flat angles P-C4'-P energy: -24.769
tors. eta vs tors. theta energy: -49.059
Dist. restrs. and SS energy: 0.194 (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: 209
Temperature: 1.000000
Total energy: -563.415190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.415190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.891495 (E_RNA)
where:
Base-Base interactions energy: -411.271
where: short stacking energy: -163.117
Base-Backbone interact. energy: -0.131
local terms energy: -156.078954
where:
bonds (distance) C4'-P energy: -26.797
bonds (distance) P-C4' energy: -30.158
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: -45.989
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.590 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -544.366482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.366482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.980695 (E_RNA)
where:
Base-Base interactions energy: -391.283
where: short stacking energy: -156.487
Base-Backbone interact. energy: -0.395
local terms energy: -153.303019
where:
bonds (distance) C4'-P energy: -25.906
bonds (distance) P-C4' energy: -31.407
flat angles C4'-P-C4' energy: -28.432
flat angles P-C4'-P energy: -22.167
tors. eta vs tors. theta energy: -45.391
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -541.546754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.546754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.411381 (E_RNA)
where:
Base-Base interactions energy: -383.429
where: short stacking energy: -158.053
Base-Backbone interact. energy: 0.589
local terms energy: -159.571570
where:
bonds (distance) C4'-P energy: -28.463
bonds (distance) P-C4' energy: -28.081
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -21.591
tors. eta vs tors. theta energy: -48.594
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -530.762658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.762658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.315550 (E_RNA)
where:
Base-Base interactions energy: -390.925
where: short stacking energy: -160.383
Base-Backbone interact. energy: -0.019
local terms energy: -140.371526
where:
bonds (distance) C4'-P energy: -22.652
bonds (distance) P-C4' energy: -18.978
flat angles C4'-P-C4' energy: -27.473
flat angles P-C4'-P energy: -22.181
tors. eta vs tors. theta energy: -49.087
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: 7, replica: 10
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -524.305826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.305826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.443864 (E_RNA)
where:
Base-Base interactions energy: -383.488
where: short stacking energy: -149.117
Base-Backbone interact. energy: -0.078
local terms energy: -140.878315
where:
bonds (distance) C4'-P energy: -16.853
bonds (distance) P-C4' energy: -25.228
flat angles C4'-P-C4' energy: -31.230
flat angles P-C4'-P energy: -20.719
tors. eta vs tors. theta energy: -46.848
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: 2
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -525.274660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.274660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.017459 (E_RNA)
where:
Base-Base interactions energy: -380.454
where: short stacking energy: -148.640
Base-Backbone interact. energy: -0.123
local terms energy: -145.440351
where:
bonds (distance) C4'-P energy: -24.313
bonds (distance) P-C4' energy: -25.622
flat angles C4'-P-C4' energy: -27.278
flat angles P-C4'-P energy: -19.300
tors. eta vs tors. theta energy: -48.927
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: 9, replica: 3
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -515.735155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.735155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.547931 (E_RNA)
where:
Base-Base interactions energy: -384.635
where: short stacking energy: -147.675
Base-Backbone interact. energy: -0.243
local terms energy: -132.747074
where:
bonds (distance) C4'-P energy: -15.267
bonds (distance) P-C4' energy: -21.858
flat angles C4'-P-C4' energy: -27.381
flat angles P-C4'-P energy: -19.411
tors. eta vs tors. theta energy: -48.830
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -442.834589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.834589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.197126 (E_RNA)
where:
Base-Base interactions energy: -314.784
where: short stacking energy: -116.154
Base-Backbone interact. energy: 3.686
local terms energy: -133.098703
where:
bonds (distance) C4'-P energy: -27.243
bonds (distance) P-C4' energy: -18.844
flat angles C4'-P-C4' energy: -33.554
flat angles P-C4'-P energy: -22.224
tors. eta vs tors. theta energy: -31.234
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -578.573573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.573573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.683687 (E_RNA)
where:
Base-Base interactions energy: -406.638
where: short stacking energy: -163.608
Base-Backbone interact. energy: -0.000
local terms energy: -172.045588
where:
bonds (distance) C4'-P energy: -30.036
bonds (distance) P-C4' energy: -30.209
flat angles C4'-P-C4' energy: -35.988
flat angles P-C4'-P energy: -27.464
tors. eta vs tors. theta energy: -48.349
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: 1
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -563.126368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.126368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.215028 (E_RNA)
where:
Base-Base interactions energy: -402.288
where: short stacking energy: -159.014
Base-Backbone interact. energy: -0.238
local terms energy: -160.688794
where:
bonds (distance) C4'-P energy: -30.002
bonds (distance) P-C4' energy: -31.199
flat angles C4'-P-C4' energy: -30.012
flat angles P-C4'-P energy: -21.936
tors. eta vs tors. theta energy: -47.538
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: 210
Temperature: 1.000000
Total energy: -556.725392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.725392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.971103 (E_RNA)
where:
Base-Base interactions energy: -402.034
where: short stacking energy: -160.502
Base-Backbone interact. energy: -0.002
local terms energy: -154.934428
where:
bonds (distance) C4'-P energy: -27.137
bonds (distance) P-C4' energy: -19.267
flat angles C4'-P-C4' energy: -34.822
flat angles P-C4'-P energy: -24.062
tors. eta vs tors. theta energy: -49.647
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -540.367267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.367267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.583529 (E_RNA)
where:
Base-Base interactions energy: -390.349
where: short stacking energy: -158.386
Base-Backbone interact. energy: 0.998
local terms energy: -151.390067
where:
bonds (distance) C4'-P energy: -21.312
bonds (distance) P-C4' energy: -31.297
flat angles C4'-P-C4' energy: -29.782
flat angles P-C4'-P energy: -23.771
tors. eta vs tors. theta energy: -45.229
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -550.879912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.879912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.445944 (E_RNA)
where:
Base-Base interactions energy: -393.335
where: short stacking energy: -161.408
Base-Backbone interact. energy: -0.167
local terms energy: -157.944222
where:
bonds (distance) C4'-P energy: -28.462
bonds (distance) P-C4' energy: -27.168
flat angles C4'-P-C4' energy: -31.933
flat angles P-C4'-P energy: -20.049
tors. eta vs tors. theta energy: -50.332
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -533.891382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.891382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.014086 (E_RNA)
where:
Base-Base interactions energy: -384.724
where: short stacking energy: -149.090
Base-Backbone interact. energy: -0.002
local terms energy: -150.288020
where:
bonds (distance) C4'-P energy: -30.791
bonds (distance) P-C4' energy: -23.143
flat angles C4'-P-C4' energy: -29.103
flat angles P-C4'-P energy: -20.468
tors. eta vs tors. theta energy: -46.783
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -527.079713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.079713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.309012 (E_RNA)
where:
Base-Base interactions energy: -383.460
where: short stacking energy: -152.966
Base-Backbone interact. energy: -0.026
local terms energy: -143.822505
where:
bonds (distance) C4'-P energy: -26.666
bonds (distance) P-C4' energy: -17.463
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -22.760
tors. eta vs tors. theta energy: -46.146
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: 2
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -518.867920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.867920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.410533 (E_RNA)
where:
Base-Base interactions energy: -375.883
where: short stacking energy: -144.336
Base-Backbone interact. energy: -0.294
local terms energy: -143.233366
where:
bonds (distance) C4'-P energy: -21.322
bonds (distance) P-C4' energy: -26.488
flat angles C4'-P-C4' energy: -26.221
flat angles P-C4'-P energy: -23.556
tors. eta vs tors. theta energy: -45.647
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -502.662563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.662563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.897645 (E_RNA)
where:
Base-Base interactions energy: -370.573
where: short stacking energy: -139.466
Base-Backbone interact. energy: -0.002
local terms energy: -133.015084
where:
bonds (distance) C4'-P energy: -18.334
bonds (distance) P-C4' energy: -26.044
flat angles C4'-P-C4' energy: -26.273
flat angles P-C4'-P energy: -19.622
tors. eta vs tors. theta energy: -42.743
Dist. restrs. and SS energy: 0.235 (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: 210
Temperature: 1.350000
Total energy: -435.354099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.354099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.109791 (E_RNA)
where:
Base-Base interactions energy: -306.945
where: short stacking energy: -101.707
Base-Backbone interact. energy: -0.290
local terms energy: -129.874210
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -27.826
flat angles C4'-P-C4' energy: -23.901
flat angles P-C4'-P energy: -18.845
tors. eta vs tors. theta energy: -30.898
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -570.560059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.560059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.665686 (E_RNA)
where:
Base-Base interactions energy: -412.264
where: short stacking energy: -168.358
Base-Backbone interact. energy: -0.002
local terms energy: -158.399532
where:
bonds (distance) C4'-P energy: -29.316
bonds (distance) P-C4' energy: -26.900
flat angles C4'-P-C4' energy: -30.675
flat angles P-C4'-P energy: -21.920
tors. eta vs tors. theta energy: -49.588
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: 7
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -561.874244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.874244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.934553 (E_RNA)
where:
Base-Base interactions energy: -410.574
where: short stacking energy: -163.243
Base-Backbone interact. energy: -0.216
local terms energy: -151.149971
where:
bonds (distance) C4'-P energy: -23.861
bonds (distance) P-C4' energy: -29.459
flat angles C4'-P-C4' energy: -30.250
flat angles P-C4'-P energy: -19.214
tors. eta vs tors. theta energy: -48.367
Dist. restrs. and SS energy: 0.060 (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: 1
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -557.802669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.802669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.977502 (E_RNA)
where:
Base-Base interactions energy: -398.392
where: short stacking energy: -157.249
Base-Backbone interact. energy: -0.169
local terms energy: -159.415816
where:
bonds (distance) C4'-P energy: -25.668
bonds (distance) P-C4' energy: -28.648
flat angles C4'-P-C4' energy: -31.862
flat angles P-C4'-P energy: -24.821
tors. eta vs tors. theta energy: -48.417
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -550.746911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.746911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.303745 (E_RNA)
where:
Base-Base interactions energy: -403.091
where: short stacking energy: -153.831
Base-Backbone interact. energy: -0.165
local terms energy: -148.048202
where:
bonds (distance) C4'-P energy: -20.655
bonds (distance) P-C4' energy: -23.879
flat angles C4'-P-C4' energy: -34.861
flat angles P-C4'-P energy: -20.858
tors. eta vs tors. theta energy: -47.796
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -545.788273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.788273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.948816 (E_RNA)
where:
Base-Base interactions energy: -393.494
where: short stacking energy: -158.739
Base-Backbone interact. energy: -0.239
local terms energy: -152.216468
where:
bonds (distance) C4'-P energy: -20.000
bonds (distance) P-C4' energy: -28.690
flat angles C4'-P-C4' energy: -31.244
flat angles P-C4'-P energy: -23.425
tors. eta vs tors. theta energy: -48.857
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: 6, replica: 10
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -542.749883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.749883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.962284 (E_RNA)
where:
Base-Base interactions energy: -398.424
where: short stacking energy: -156.080
Base-Backbone interact. energy: -0.071
local terms energy: -145.985339
where:
bonds (distance) C4'-P energy: -20.191
bonds (distance) P-C4' energy: -26.820
flat angles C4'-P-C4' energy: -31.537
flat angles P-C4'-P energy: -20.618
tors. eta vs tors. theta energy: -46.819
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -533.122699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.122699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.534674 (E_RNA)
where:
Base-Base interactions energy: -380.116
where: short stacking energy: -158.871
Base-Backbone interact. energy: -0.023
local terms energy: -153.395469
where:
bonds (distance) C4'-P energy: -26.955
bonds (distance) P-C4' energy: -33.779
flat angles C4'-P-C4' energy: -31.615
flat angles P-C4'-P energy: -14.921
tors. eta vs tors. theta energy: -46.126
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: 8, replica: 2
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -520.985594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.985594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.345667 (E_RNA)
where:
Base-Base interactions energy: -381.918
where: short stacking energy: -148.740
Base-Backbone interact. energy: -0.010
local terms energy: -139.418430
where:
bonds (distance) C4'-P energy: -24.123
bonds (distance) P-C4' energy: -23.864
flat angles C4'-P-C4' energy: -27.798
flat angles P-C4'-P energy: -16.929
tors. eta vs tors. theta energy: -46.705
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: 3
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -495.014653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.014653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.357197 (E_RNA)
where:
Base-Base interactions energy: -370.094
where: short stacking energy: -145.486
Base-Backbone interact. energy: -0.020
local terms energy: -125.451835
where:
bonds (distance) C4'-P energy: -23.088
bonds (distance) P-C4' energy: -14.722
flat angles C4'-P-C4' energy: -25.001
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -41.393
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -439.594707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.594707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.803884 (E_RNA)
where:
Base-Base interactions energy: -311.771
where: short stacking energy: -117.395
Base-Backbone interact. energy: -0.992
local terms energy: -128.040825
where:
bonds (distance) C4'-P energy: -25.174
bonds (distance) P-C4' energy: -32.673
flat angles C4'-P-C4' energy: -24.671
flat angles P-C4'-P energy: -13.255
tors. eta vs tors. theta energy: -32.268
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -571.773389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.773389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.402060 (E_RNA)
where:
Base-Base interactions energy: -405.104
where: short stacking energy: -161.854
Base-Backbone interact. energy: -0.042
local terms energy: -168.243134
where:
bonds (distance) C4'-P energy: -27.477
bonds (distance) P-C4' energy: -32.360
flat angles C4'-P-C4' energy: -32.793
flat angles P-C4'-P energy: -25.605
tors. eta vs tors. theta energy: -50.008
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -563.964428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.964428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.171519 (E_RNA)
where:
Base-Base interactions energy: -406.774
where: short stacking energy: -162.864
Base-Backbone interact. energy: -0.036
local terms energy: -157.360970
where:
bonds (distance) C4'-P energy: -25.477
bonds (distance) P-C4' energy: -26.303
flat angles C4'-P-C4' energy: -29.142
flat angles P-C4'-P energy: -27.367
tors. eta vs tors. theta energy: -49.071
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: 9
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -556.079454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.079454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.193931 (E_RNA)
where:
Base-Base interactions energy: -401.381
where: short stacking energy: -159.141
Base-Backbone interact. energy: -0.005
local terms energy: -154.808109
where:
bonds (distance) C4'-P energy: -25.165
bonds (distance) P-C4' energy: -28.207
flat angles C4'-P-C4' energy: -27.767
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -49.321
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -539.699059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.699059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.181042 (E_RNA)
where:
Base-Base interactions energy: -389.833
where: short stacking energy: -154.535
Base-Backbone interact. energy: -0.311
local terms energy: -150.600609
where:
bonds (distance) C4'-P energy: -22.343
bonds (distance) P-C4' energy: -32.123
flat angles C4'-P-C4' energy: -29.027
flat angles P-C4'-P energy: -20.471
tors. eta vs tors. theta energy: -46.638
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -543.488819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.488819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.881929 (E_RNA)
where:
Base-Base interactions energy: -396.376
where: short stacking energy: -157.461
Base-Backbone interact. energy: -0.022
local terms energy: -147.484167
where:
bonds (distance) C4'-P energy: -28.031
bonds (distance) P-C4' energy: -23.270
flat angles C4'-P-C4' energy: -29.836
flat angles P-C4'-P energy: -18.929
tors. eta vs tors. theta energy: -47.418
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -550.924373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.924373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.224220 (E_RNA)
where:
Base-Base interactions energy: -392.541
where: short stacking energy: -150.054
Base-Backbone interact. energy: -0.004
local terms energy: -158.678869
where:
bonds (distance) C4'-P energy: -20.055
bonds (distance) P-C4' energy: -29.054
flat angles C4'-P-C4' energy: -35.708
flat angles P-C4'-P energy: -26.290
tors. eta vs tors. theta energy: -47.572
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -518.948539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.948539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.066855 (E_RNA)
where:
Base-Base interactions energy: -376.400
where: short stacking energy: -143.860
Base-Backbone interact. energy: -0.005
local terms energy: -142.661939
where:
bonds (distance) C4'-P energy: -17.185
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -29.383
flat angles P-C4'-P energy: -21.301
tors. eta vs tors. theta energy: -45.182
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: 212
Temperature: 1.250000
Total energy: -520.574143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.574143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.774448 (E_RNA)
where:
Base-Base interactions energy: -382.971
where: short stacking energy: -147.364
Base-Backbone interact. energy: -0.003
local terms energy: -137.800190
where:
bonds (distance) C4'-P energy: -26.089
bonds (distance) P-C4' energy: -18.656
flat angles C4'-P-C4' energy: -27.889
flat angles P-C4'-P energy: -19.523
tors. eta vs tors. theta energy: -45.643
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: 9, replica: 3
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -501.203288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.203288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.908405 (E_RNA)
where:
Base-Base interactions energy: -374.189
where: short stacking energy: -139.677
Base-Backbone interact. energy: -0.393
local terms energy: -127.881163
where:
bonds (distance) C4'-P energy: -22.564
bonds (distance) P-C4' energy: -24.016
flat angles C4'-P-C4' energy: -23.347
flat angles P-C4'-P energy: -14.344
tors. eta vs tors. theta energy: -43.610
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -427.804672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.804672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.521039 (E_RNA)
where:
Base-Base interactions energy: -309.378
where: short stacking energy: -121.413
Base-Backbone interact. energy: 1.344
local terms energy: -126.486340
where:
bonds (distance) C4'-P energy: -23.575
bonds (distance) P-C4' energy: -23.036
flat angles C4'-P-C4' energy: -22.309
flat angles P-C4'-P energy: -21.876
tors. eta vs tors. theta energy: -35.691
Dist. restrs. and SS energy: 6.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -569.621108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.621108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.755950 (E_RNA)
where:
Base-Base interactions energy: -407.051
where: short stacking energy: -162.653
Base-Backbone interact. energy: -0.250
local terms energy: -162.455557
where:
bonds (distance) C4'-P energy: -26.827
bonds (distance) P-C4' energy: -25.967
flat angles C4'-P-C4' energy: -34.258
flat angles P-C4'-P energy: -25.846
tors. eta vs tors. theta energy: -49.558
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: 9
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -573.827533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.827533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.964552 (E_RNA)
where:
Base-Base interactions energy: -417.827
where: short stacking energy: -169.250
Base-Backbone interact. energy: -0.001
local terms energy: -156.136803
where:
bonds (distance) C4'-P energy: -25.472
bonds (distance) P-C4' energy: -23.220
flat angles C4'-P-C4' energy: -32.319
flat angles P-C4'-P energy: -25.879
tors. eta vs tors. theta energy: -49.246
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: 3, replica: 7
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -563.062853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.062853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.369082 (E_RNA)
where:
Base-Base interactions energy: -405.097
where: short stacking energy: -170.288
Base-Backbone interact. energy: -0.494
local terms energy: -157.777592
where:
bonds (distance) C4'-P energy: -25.755
bonds (distance) P-C4' energy: -29.141
flat angles C4'-P-C4' energy: -29.884
flat angles P-C4'-P energy: -22.351
tors. eta vs tors. theta energy: -50.647
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: 213
Temperature: 1.050000
Total energy: -538.301530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.301530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.480640 (E_RNA)
where:
Base-Base interactions energy: -395.619
where: short stacking energy: -150.360
Base-Backbone interact. energy: -0.159
local terms energy: -142.702125
where:
bonds (distance) C4'-P energy: -22.294
bonds (distance) P-C4' energy: -27.845
flat angles C4'-P-C4' energy: -27.570
flat angles P-C4'-P energy: -19.594
tors. eta vs tors. theta energy: -45.399
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: 1
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -547.198600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.198600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.512270 (E_RNA)
where:
Base-Base interactions energy: -390.494
where: short stacking energy: -152.249
Base-Backbone interact. energy: -0.054
local terms energy: -156.963962
where:
bonds (distance) C4'-P energy: -26.713
bonds (distance) P-C4' energy: -31.029
flat angles C4'-P-C4' energy: -34.849
flat angles P-C4'-P energy: -17.235
tors. eta vs tors. theta energy: -47.137
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: 6, replica: 2
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -533.361025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.361025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.721489 (E_RNA)
where:
Base-Base interactions energy: -386.073
where: short stacking energy: -150.674
Base-Backbone interact. energy: -0.016
local terms energy: -147.632017
where:
bonds (distance) C4'-P energy: -23.017
bonds (distance) P-C4' energy: -25.124
flat angles C4'-P-C4' energy: -30.640
flat angles P-C4'-P energy: -22.846
tors. eta vs tors. theta energy: -46.004
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: 7, replica: 10
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -545.302952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.302952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.482781 (E_RNA)
where:
Base-Base interactions energy: -386.402
where: short stacking energy: -153.044
Base-Backbone interact. energy: -0.001
local terms energy: -159.317092
where:
bonds (distance) C4'-P energy: -27.960
bonds (distance) P-C4' energy: -29.932
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -23.228
tors. eta vs tors. theta energy: -46.372
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -508.930589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.930589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.355091 (E_RNA)
where:
Base-Base interactions energy: -377.444
where: short stacking energy: -146.981
Base-Backbone interact. energy: -0.281
local terms energy: -131.630577
where:
bonds (distance) C4'-P energy: -19.608
bonds (distance) P-C4' energy: -23.433
flat angles C4'-P-C4' energy: -25.117
flat angles P-C4'-P energy: -20.380
tors. eta vs tors. theta energy: -43.092
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -502.499263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.499263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.676401 (E_RNA)
where:
Base-Base interactions energy: -382.513
where: short stacking energy: -148.289
Base-Backbone interact. energy: -0.072
local terms energy: -120.091508
where:
bonds (distance) C4'-P energy: -12.447
bonds (distance) P-C4' energy: -26.356
flat angles C4'-P-C4' energy: -22.913
flat angles P-C4'-P energy: -17.017
tors. eta vs tors. theta energy: -41.358
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: 10, replica: 6
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -430.223874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.223874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.916008 (E_RNA)
where:
Base-Base interactions energy: -326.118
where: short stacking energy: -129.636
Base-Backbone interact. energy: -0.300
local terms energy: -108.609400
where:
bonds (distance) C4'-P energy: -17.295
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -22.797
flat angles P-C4'-P energy: -14.542
tors. eta vs tors. theta energy: -32.469
Dist. restrs. and SS energy: 3.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -573.778990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.778990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.025304 (E_RNA)
where:
Base-Base interactions energy: -405.847
where: short stacking energy: -163.738
Base-Backbone interact. energy: -0.000
local terms energy: -168.177943
where:
bonds (distance) C4'-P energy: -28.448
bonds (distance) P-C4' energy: -29.557
flat angles C4'-P-C4' energy: -33.823
flat angles P-C4'-P energy: -27.768
tors. eta vs tors. theta energy: -48.583
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -565.001335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.001335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.164343 (E_RNA)
where:
Base-Base interactions energy: -393.489
where: short stacking energy: -163.109
Base-Backbone interact. energy: -0.001
local terms energy: -171.907176
where:
bonds (distance) C4'-P energy: -29.467
bonds (distance) P-C4' energy: -30.510
flat angles C4'-P-C4' energy: -34.291
flat angles P-C4'-P energy: -27.490
tors. eta vs tors. theta energy: -50.148
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -572.092366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.092366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.525372 (E_RNA)
where:
Base-Base interactions energy: -409.482
where: short stacking energy: -165.357
Base-Backbone interact. energy: -0.238
local terms energy: -162.805546
where:
bonds (distance) C4'-P energy: -26.852
bonds (distance) P-C4' energy: -29.702
flat angles C4'-P-C4' energy: -30.386
flat angles P-C4'-P energy: -27.483
tors. eta vs tors. theta energy: -48.381
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: 4
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -522.562479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.562479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.048771 (E_RNA)
where:
Base-Base interactions energy: -375.351
where: short stacking energy: -143.779
Base-Backbone interact. energy: 0.237
local terms energy: -147.934026
where:
bonds (distance) C4'-P energy: -24.011
bonds (distance) P-C4' energy: -25.728
flat angles C4'-P-C4' energy: -30.522
flat angles P-C4'-P energy: -22.187
tors. eta vs tors. theta energy: -45.486
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -546.413357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.413357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.668886 (E_RNA)
where:
Base-Base interactions energy: -388.157
where: short stacking energy: -155.493
Base-Backbone interact. energy: -0.027
local terms energy: -158.907756
where:
bonds (distance) C4'-P energy: -26.476
bonds (distance) P-C4' energy: -27.248
flat angles C4'-P-C4' energy: -32.297
flat angles P-C4'-P energy: -25.786
tors. eta vs tors. theta energy: -47.102
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -533.857705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.857705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.040449 (E_RNA)
where:
Base-Base interactions energy: -382.533
where: short stacking energy: -155.498
Base-Backbone interact. energy: -0.001
local terms energy: -153.172543
where:
bonds (distance) C4'-P energy: -25.946
bonds (distance) P-C4' energy: -26.805
flat angles C4'-P-C4' energy: -29.621
flat angles P-C4'-P energy: -25.375
tors. eta vs tors. theta energy: -45.426
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -505.920021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.920021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.406918 (E_RNA)
where:
Base-Base interactions energy: -370.372
where: short stacking energy: -140.141
Base-Backbone interact. energy: -0.149
local terms energy: -135.885956
where:
bonds (distance) C4'-P energy: -32.416
bonds (distance) P-C4' energy: -16.663
flat angles C4'-P-C4' energy: -29.006
flat angles P-C4'-P energy: -18.789
tors. eta vs tors. theta energy: -39.011
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: 10
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -517.402142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.402142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.809723 (E_RNA)
where:
Base-Base interactions energy: -375.883
where: short stacking energy: -142.968
Base-Backbone interact. energy: -0.067
local terms energy: -141.860052
where:
bonds (distance) C4'-P energy: -23.339
bonds (distance) P-C4' energy: -25.504
flat angles C4'-P-C4' energy: -25.804
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -47.277
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -500.533168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.533168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.944679 (E_RNA)
where:
Base-Base interactions energy: -368.541
where: short stacking energy: -140.042
Base-Backbone interact. energy: 1.525
local terms energy: -134.928670
where:
bonds (distance) C4'-P energy: -25.344
bonds (distance) P-C4' energy: -25.450
flat angles C4'-P-C4' energy: -21.810
flat angles P-C4'-P energy: -13.689
tors. eta vs tors. theta energy: -48.635
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -429.181815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.181815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.437920 (E_RNA)
where:
Base-Base interactions energy: -312.112
where: short stacking energy: -117.144
Base-Backbone interact. energy: -0.451
local terms energy: -119.875000
where:
bonds (distance) C4'-P energy: -23.676
bonds (distance) P-C4' energy: -21.559
flat angles C4'-P-C4' energy: -26.095
flat angles P-C4'-P energy: -15.861
tors. eta vs tors. theta energy: -32.684
Dist. restrs. and SS energy: 3.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -576.533763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.533763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.598791 (E_RNA)
where:
Base-Base interactions energy: -411.496
where: short stacking energy: -165.177
Base-Backbone interact. energy: -0.001
local terms energy: -165.101985
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -27.547
flat angles C4'-P-C4' energy: -35.558
flat angles P-C4'-P energy: -23.770
tors. eta vs tors. theta energy: -50.468
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: 2, replica: 7
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -557.841004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.841004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.905614 (E_RNA)
where:
Base-Base interactions energy: -400.178
where: short stacking energy: -160.976
Base-Backbone interact. energy: -0.081
local terms energy: -157.646129
where:
bonds (distance) C4'-P energy: -26.610
bonds (distance) P-C4' energy: -24.762
flat angles C4'-P-C4' energy: -31.184
flat angles P-C4'-P energy: -24.970
tors. eta vs tors. theta energy: -50.120
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: 5
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -560.201252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.201252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.507392 (E_RNA)
where:
Base-Base interactions energy: -408.584
where: short stacking energy: -161.272
Base-Backbone interact. energy: -0.815
local terms energy: -151.108834
where:
bonds (distance) C4'-P energy: -26.657
bonds (distance) P-C4' energy: -24.062
flat angles C4'-P-C4' energy: -30.912
flat angles P-C4'-P energy: -20.619
tors. eta vs tors. theta energy: -48.859
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: 2
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -559.530991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.530991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.592410 (E_RNA)
where:
Base-Base interactions energy: -400.707
where: short stacking energy: -158.353
Base-Backbone interact. energy: -0.022
local terms energy: -158.862933
where:
bonds (distance) C4'-P energy: -27.926
bonds (distance) P-C4' energy: -25.121
flat angles C4'-P-C4' energy: -32.028
flat angles P-C4'-P energy: -25.050
tors. eta vs tors. theta energy: -48.738
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: 4
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -539.762688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.762688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.850313 (E_RNA)
where:
Base-Base interactions energy: -393.413
where: short stacking energy: -153.705
Base-Backbone interact. energy: -0.013
local terms energy: -146.424066
where:
bonds (distance) C4'-P energy: -25.639
bonds (distance) P-C4' energy: -24.826
flat angles C4'-P-C4' energy: -28.154
flat angles P-C4'-P energy: -19.293
tors. eta vs tors. theta energy: -48.512
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: 6, replica: 8
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -502.158295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.158295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.833959 (E_RNA)
where:
Base-Base interactions energy: -360.989
where: short stacking energy: -140.043
Base-Backbone interact. energy: -0.101
local terms energy: -141.743721
where:
bonds (distance) C4'-P energy: -29.053
bonds (distance) P-C4' energy: -24.986
flat angles C4'-P-C4' energy: -30.297
flat angles P-C4'-P energy: -14.297
tors. eta vs tors. theta energy: -43.110
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -533.095645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.095645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.427488 (E_RNA)
where:
Base-Base interactions energy: -386.554
where: short stacking energy: -151.404
Base-Backbone interact. energy: 0.935
local terms energy: -147.809278
where:
bonds (distance) C4'-P energy: -28.350
bonds (distance) P-C4' energy: -26.278
flat angles C4'-P-C4' energy: -27.765
flat angles P-C4'-P energy: -18.018
tors. eta vs tors. theta energy: -47.398
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: 8, replica: 3
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -488.815445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.815445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.964700 (E_RNA)
where:
Base-Base interactions energy: -361.159
where: short stacking energy: -140.007
Base-Backbone interact. energy: -0.371
local terms energy: -128.601637
where:
bonds (distance) C4'-P energy: -19.964
bonds (distance) P-C4' energy: -22.401
flat angles C4'-P-C4' energy: -28.604
flat angles P-C4'-P energy: -17.014
tors. eta vs tors. theta energy: -40.618
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -509.902510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.902510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.180578 (E_RNA)
where:
Base-Base interactions energy: -373.080
where: short stacking energy: -147.608
Base-Backbone interact. energy: -0.017
local terms energy: -137.083661
where:
bonds (distance) C4'-P energy: -16.501
bonds (distance) P-C4' energy: -26.946
flat angles C4'-P-C4' energy: -27.561
flat angles P-C4'-P energy: -19.140
tors. eta vs tors. theta energy: -46.936
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: 6
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -435.131284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.131284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.466519 (E_RNA)
where:
Base-Base interactions energy: -314.961
where: short stacking energy: -121.881
Base-Backbone interact. energy: 0.022
local terms energy: -125.527433
where:
bonds (distance) C4'-P energy: -25.039
bonds (distance) P-C4' energy: -16.869
flat angles C4'-P-C4' energy: -28.478
flat angles P-C4'-P energy: -16.307
tors. eta vs tors. theta energy: -38.834
Dist. restrs. and SS energy: 5.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -581.533566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.533566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.706930 (E_RNA)
where:
Base-Base interactions energy: -410.026
where: short stacking energy: -163.275
Base-Backbone interact. energy: -0.000
local terms energy: -171.680658
where:
bonds (distance) C4'-P energy: -27.403
bonds (distance) P-C4' energy: -32.084
flat angles C4'-P-C4' energy: -33.308
flat angles P-C4'-P energy: -28.640
tors. eta vs tors. theta energy: -50.246
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: 216
Temperature: 0.950000
Total energy: -566.666807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.666807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.781933 (E_RNA)
where:
Base-Base interactions energy: -404.051
where: short stacking energy: -156.354
Base-Backbone interact. energy: -0.002
local terms energy: -162.729673
where:
bonds (distance) C4'-P energy: -22.094
bonds (distance) P-C4' energy: -28.523
flat angles C4'-P-C4' energy: -36.073
flat angles P-C4'-P energy: -27.498
tors. eta vs tors. theta energy: -48.541
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: 3, replica: 5
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -549.868792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.868792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.149942 (E_RNA)
where:
Base-Base interactions energy: -389.314
where: short stacking energy: -152.044
Base-Backbone interact. energy: -0.241
local terms energy: -160.595332
where:
bonds (distance) C4'-P energy: -29.546
bonds (distance) P-C4' energy: -25.447
flat angles C4'-P-C4' energy: -32.815
flat angles P-C4'-P energy: -25.089
tors. eta vs tors. theta energy: -47.699
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: 4, replica: 2
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -544.590450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.590450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.955181 (E_RNA)
where:
Base-Base interactions energy: -393.374
where: short stacking energy: -155.282
Base-Backbone interact. energy: -0.128
local terms energy: -151.453074
where:
bonds (distance) C4'-P energy: -19.193
bonds (distance) P-C4' energy: -27.321
flat angles C4'-P-C4' energy: -34.198
flat angles P-C4'-P energy: -24.308
tors. eta vs tors. theta energy: -46.432
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -544.043591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.043591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.253438 (E_RNA)
where:
Base-Base interactions energy: -402.863
where: short stacking energy: -161.911
Base-Backbone interact. energy: -0.038
local terms energy: -141.353249
where:
bonds (distance) C4'-P energy: -17.668
bonds (distance) P-C4' energy: -24.567
flat angles C4'-P-C4' energy: -31.571
flat angles P-C4'-P energy: -20.693
tors. eta vs tors. theta energy: -46.854
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -543.586951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.586951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.828333 (E_RNA)
where:
Base-Base interactions energy: -390.831
where: short stacking energy: -152.312
Base-Backbone interact. energy: -0.170
local terms energy: -152.827520
where:
bonds (distance) C4'-P energy: -26.560
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -34.760
flat angles P-C4'-P energy: -24.508
tors. eta vs tors. theta energy: -47.925
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: 3
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -506.298831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.298831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.332103 (E_RNA)
where:
Base-Base interactions energy: -374.028
where: short stacking energy: -147.199
Base-Backbone interact. energy: -0.006
local terms energy: -133.298345
where:
bonds (distance) C4'-P energy: -20.017
bonds (distance) P-C4' energy: -24.107
flat angles C4'-P-C4' energy: -27.493
flat angles P-C4'-P energy: -19.544
tors. eta vs tors. theta energy: -42.138
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -526.136585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.136585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.834751 (E_RNA)
where:
Base-Base interactions energy: -391.299
where: short stacking energy: -160.660
Base-Backbone interact. energy: -0.003
local terms energy: -136.300053
where:
bonds (distance) C4'-P energy: -18.202
bonds (distance) P-C4' energy: -17.131
flat angles C4'-P-C4' energy: -30.302
flat angles P-C4'-P energy: -25.258
tors. eta vs tors. theta energy: -45.407
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -517.818612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.818612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.343188 (E_RNA)
where:
Base-Base interactions energy: -371.790
where: short stacking energy: -140.734
Base-Backbone interact. energy: -0.030
local terms energy: -146.523680
where:
bonds (distance) C4'-P energy: -23.851
bonds (distance) P-C4' energy: -23.126
flat angles C4'-P-C4' energy: -32.968
flat angles P-C4'-P energy: -20.832
tors. eta vs tors. theta energy: -45.747
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -453.157128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.157128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.862665 (E_RNA)
where:
Base-Base interactions energy: -333.477
where: short stacking energy: -123.117
Base-Backbone interact. energy: 4.008
local terms energy: -125.394081
where:
bonds (distance) C4'-P energy: -26.190
bonds (distance) P-C4' energy: -22.692
flat angles C4'-P-C4' energy: -27.982
flat angles P-C4'-P energy: -15.413
tors. eta vs tors. theta energy: -33.117
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -573.861320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.861320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.935804 (E_RNA)
where:
Base-Base interactions energy: -403.963
where: short stacking energy: -161.965
Base-Backbone interact. energy: -0.001
local terms energy: -169.971578
where:
bonds (distance) C4'-P energy: -32.444
bonds (distance) P-C4' energy: -30.674
flat angles C4'-P-C4' energy: -32.988
flat angles P-C4'-P energy: -25.247
tors. eta vs tors. theta energy: -48.618
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: 2, replica: 5
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -561.243416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.243416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.401710 (E_RNA)
where:
Base-Base interactions energy: -411.249
where: short stacking energy: -168.143
Base-Backbone interact. energy: -0.529
local terms energy: -149.734561
where:
bonds (distance) C4'-P energy: -22.915
bonds (distance) P-C4' energy: -29.262
flat angles C4'-P-C4' energy: -27.368
flat angles P-C4'-P energy: -20.146
tors. eta vs tors. theta energy: -50.044
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -560.306960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.306960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.424832 (E_RNA)
where:
Base-Base interactions energy: -401.530
where: short stacking energy: -157.848
Base-Backbone interact. energy: -0.135
local terms energy: -158.759542
where:
bonds (distance) C4'-P energy: -29.633
bonds (distance) P-C4' energy: -29.483
flat angles C4'-P-C4' energy: -32.459
flat angles P-C4'-P energy: -19.751
tors. eta vs tors. theta energy: -47.434
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: 4, replica: 4
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -542.069945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.069945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.075153 (E_RNA)
where:
Base-Base interactions energy: -384.716
where: short stacking energy: -148.625
Base-Backbone interact. energy: -0.156
local terms energy: -157.203187
where:
bonds (distance) C4'-P energy: -23.975
bonds (distance) P-C4' energy: -30.311
flat angles C4'-P-C4' energy: -32.890
flat angles P-C4'-P energy: -25.595
tors. eta vs tors. theta energy: -44.432
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -523.126089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.126089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.792246 (E_RNA)
where:
Base-Base interactions energy: -378.322
where: short stacking energy: -140.251
Base-Backbone interact. energy: -0.626
local terms energy: -144.844737
where:
bonds (distance) C4'-P energy: -24.108
bonds (distance) P-C4' energy: -21.417
flat angles C4'-P-C4' energy: -32.364
flat angles P-C4'-P energy: -20.024
tors. eta vs tors. theta energy: -46.931
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -533.682587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.682587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.158269 (E_RNA)
where:
Base-Base interactions energy: -390.327
where: short stacking energy: -159.979
Base-Backbone interact. energy: -0.014
local terms energy: -143.817196
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -21.183
flat angles C4'-P-C4' energy: -28.138
flat angles P-C4'-P energy: -23.226
tors. eta vs tors. theta energy: -45.648
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -504.595180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.595180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.055889 (E_RNA)
where:
Base-Base interactions energy: -367.249
where: short stacking energy: -146.645
Base-Backbone interact. energy: -0.004
local terms energy: -137.919381
where:
bonds (distance) C4'-P energy: -22.903
bonds (distance) P-C4' energy: -23.984
flat angles C4'-P-C4' energy: -25.861
flat angles P-C4'-P energy: -21.964
tors. eta vs tors. theta energy: -43.208
Dist. restrs. and SS energy: 0.461 (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: 217
Temperature: 1.250000
Total energy: -526.546057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.546057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.891226 (E_RNA)
where:
Base-Base interactions energy: -379.198
where: short stacking energy: -147.719
Base-Backbone interact. energy: -0.636
local terms energy: -147.057616
where:
bonds (distance) C4'-P energy: -28.545
bonds (distance) P-C4' energy: -21.547
flat angles C4'-P-C4' energy: -32.295
flat angles P-C4'-P energy: -19.182
tors. eta vs tors. theta energy: -45.488
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -510.851221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.851221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.489856 (E_RNA)
where:
Base-Base interactions energy: -375.800
where: short stacking energy: -145.185
Base-Backbone interact. energy: -0.232
local terms energy: -135.457974
where:
bonds (distance) C4'-P energy: -18.585
bonds (distance) P-C4' energy: -20.846
flat angles C4'-P-C4' energy: -31.609
flat angles P-C4'-P energy: -19.256
tors. eta vs tors. theta energy: -45.162
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -442.209495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.209495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.724966 (E_RNA)
where:
Base-Base interactions energy: -318.815
where: short stacking energy: -120.515
Base-Backbone interact. energy: -0.245
local terms energy: -126.664544
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -23.505
flat angles C4'-P-C4' energy: -27.966
flat angles P-C4'-P energy: -19.872
tors. eta vs tors. theta energy: -31.156
Dist. restrs. and SS energy: 3.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -565.544773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.544773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.673588 (E_RNA)
where:
Base-Base interactions energy: -401.201
where: short stacking energy: -159.969
Base-Backbone interact. energy: -0.002
local terms energy: -164.471361
where:
bonds (distance) C4'-P energy: -31.245
bonds (distance) P-C4' energy: -32.789
flat angles C4'-P-C4' energy: -32.230
flat angles P-C4'-P energy: -21.698
tors. eta vs tors. theta energy: -46.508
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: 2, replica: 9
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -567.714013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.714013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.039676 (E_RNA)
where:
Base-Base interactions energy: -411.097
where: short stacking energy: -163.025
Base-Backbone interact. energy: -0.002
local terms energy: -156.940546
where:
bonds (distance) C4'-P energy: -26.871
bonds (distance) P-C4' energy: -28.950
flat angles C4'-P-C4' energy: -31.280
flat angles P-C4'-P energy: -21.461
tors. eta vs tors. theta energy: -48.380
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -559.075345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.075345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.623798 (E_RNA)
where:
Base-Base interactions energy: -405.287
where: short stacking energy: -161.747
Base-Backbone interact. energy: -0.002
local terms energy: -154.334218
where:
bonds (distance) C4'-P energy: -19.987
bonds (distance) P-C4' energy: -32.144
flat angles C4'-P-C4' energy: -30.224
flat angles P-C4'-P energy: -24.984
tors. eta vs tors. theta energy: -46.996
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -549.688187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.688187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.068949 (E_RNA)
where:
Base-Base interactions energy: -399.463
where: short stacking energy: -159.145
Base-Backbone interact. energy: -0.026
local terms energy: -150.580669
where:
bonds (distance) C4'-P energy: -23.584
bonds (distance) P-C4' energy: -26.113
flat angles C4'-P-C4' energy: -29.381
flat angles P-C4'-P energy: -23.904
tors. eta vs tors. theta energy: -47.599
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: 5, replica: 8
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -537.611947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.611947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.763282 (E_RNA)
where:
Base-Base interactions energy: -390.771
where: short stacking energy: -157.036
Base-Backbone interact. energy: -0.218
local terms energy: -147.050803
where:
bonds (distance) C4'-P energy: -22.504
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -31.362
flat angles P-C4'-P energy: -21.514
tors. eta vs tors. theta energy: -44.795
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -528.147794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.147794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.508690 (E_RNA)
where:
Base-Base interactions energy: -378.460
where: short stacking energy: -143.340
Base-Backbone interact. energy: -0.084
local terms energy: -149.964858
where:
bonds (distance) C4'-P energy: -29.141
bonds (distance) P-C4' energy: -22.698
flat angles C4'-P-C4' energy: -29.298
flat angles P-C4'-P energy: -20.614
tors. eta vs tors. theta energy: -48.215
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: 218
Temperature: 1.200000
Total energy: -517.609251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.609251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.976049 (E_RNA)
where:
Base-Base interactions energy: -373.157
where: short stacking energy: -149.616
Base-Backbone interact. energy: -0.021
local terms energy: -144.797883
where:
bonds (distance) C4'-P energy: -19.993
bonds (distance) P-C4' energy: -27.374
flat angles C4'-P-C4' energy: -32.289
flat angles P-C4'-P energy: -23.376
tors. eta vs tors. theta energy: -41.766
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: 8, replica: 10
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -527.898948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.898948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.975754 (E_RNA)
where:
Base-Base interactions energy: -389.497
where: short stacking energy: -152.052
Base-Backbone interact. energy: -0.020
local terms energy: -138.459309
where:
bonds (distance) C4'-P energy: -22.394
bonds (distance) P-C4' energy: -18.172
flat angles C4'-P-C4' energy: -27.640
flat angles P-C4'-P energy: -25.301
tors. eta vs tors. theta energy: -44.952
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: 9, replica: 1
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -499.933792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.933792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.806493 (E_RNA)
where:
Base-Base interactions energy: -360.815
where: short stacking energy: -142.160
Base-Backbone interact. energy: -0.199
local terms energy: -139.822401
where:
bonds (distance) C4'-P energy: -22.545
bonds (distance) P-C4' energy: -25.281
flat angles C4'-P-C4' energy: -30.202
flat angles P-C4'-P energy: -18.781
tors. eta vs tors. theta energy: -43.014
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -450.426031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.426031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.879321 (E_RNA)
where:
Base-Base interactions energy: -327.040
where: short stacking energy: -123.161
Base-Backbone interact. energy: 1.211
local terms energy: -132.050736
where:
bonds (distance) C4'-P energy: -27.441
bonds (distance) P-C4' energy: -20.440
flat angles C4'-P-C4' energy: -31.736
flat angles P-C4'-P energy: -17.853
tors. eta vs tors. theta energy: -34.581
Dist. restrs. and SS energy: 7.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -567.493638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.493638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.915339 (E_RNA)
where:
Base-Base interactions energy: -407.863
where: short stacking energy: -161.156
Base-Backbone interact. energy: -0.013
local terms energy: -160.039229
where:
bonds (distance) C4'-P energy: -26.497
bonds (distance) P-C4' energy: -31.536
flat angles C4'-P-C4' energy: -31.016
flat angles P-C4'-P energy: -22.169
tors. eta vs tors. theta energy: -48.821
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -565.824400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.824400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.059518 (E_RNA)
where:
Base-Base interactions energy: -411.162
where: short stacking energy: -162.488
Base-Backbone interact. energy: -0.079
local terms energy: -154.818537
where:
bonds (distance) C4'-P energy: -28.035
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -30.193
flat angles P-C4'-P energy: -20.492
tors. eta vs tors. theta energy: -44.769
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -563.645154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.645154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.722794 (E_RNA)
where:
Base-Base interactions energy: -393.557
where: short stacking energy: -152.437
Base-Backbone interact. energy: -0.094
local terms energy: -170.071980
where:
bonds (distance) C4'-P energy: -28.354
bonds (distance) P-C4' energy: -33.136
flat angles C4'-P-C4' energy: -33.605
flat angles P-C4'-P energy: -26.416
tors. eta vs tors. theta energy: -48.561
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: 7
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -546.203398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.203398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.713096 (E_RNA)
where:
Base-Base interactions energy: -394.862
where: short stacking energy: -158.022
Base-Backbone interact. energy: -0.004
local terms energy: -151.894395
where:
bonds (distance) C4'-P energy: -21.135
bonds (distance) P-C4' energy: -29.153
flat angles C4'-P-C4' energy: -32.697
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -49.225
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -541.978977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.978977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.454732 (E_RNA)
where:
Base-Base interactions energy: -391.134
where: short stacking energy: -162.809
Base-Backbone interact. energy: -0.238
local terms energy: -151.083115
where:
bonds (distance) C4'-P energy: -24.860
bonds (distance) P-C4' energy: -22.953
flat angles C4'-P-C4' energy: -30.712
flat angles P-C4'-P energy: -23.342
tors. eta vs tors. theta energy: -49.216
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -534.687013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.687013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.457672 (E_RNA)
where:
Base-Base interactions energy: -385.372
where: short stacking energy: -154.211
Base-Backbone interact. energy: -0.029
local terms energy: -150.056608
where:
bonds (distance) C4'-P energy: -27.931
bonds (distance) P-C4' energy: -27.667
flat angles C4'-P-C4' energy: -31.735
flat angles P-C4'-P energy: -18.695
tors. eta vs tors. theta energy: -44.028
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -507.336613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.336613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.692121 (E_RNA)
where:
Base-Base interactions energy: -361.945
where: short stacking energy: -142.965
Base-Backbone interact. energy: -0.004
local terms energy: -145.743362
where:
bonds (distance) C4'-P energy: -24.905
bonds (distance) P-C4' energy: -28.384
flat angles C4'-P-C4' energy: -26.359
flat angles P-C4'-P energy: -21.193
tors. eta vs tors. theta energy: -44.902
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -524.375570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.375570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.821054 (E_RNA)
where:
Base-Base interactions energy: -380.652
where: short stacking energy: -147.601
Base-Backbone interact. energy: -0.204
local terms energy: -145.723345
where:
bonds (distance) C4'-P energy: -24.688
bonds (distance) P-C4' energy: -24.862
flat angles C4'-P-C4' energy: -29.659
flat angles P-C4'-P energy: -20.512
tors. eta vs tors. theta energy: -46.003
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -521.256279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.256279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.425656 (E_RNA)
where:
Base-Base interactions energy: -387.596
where: short stacking energy: -151.857
Base-Backbone interact. energy: -0.001
local terms energy: -133.829220
where:
bonds (distance) C4'-P energy: -15.049
bonds (distance) P-C4' energy: -22.268
flat angles C4'-P-C4' energy: -29.784
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -47.732
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: 10, replica: 6
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -432.969495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.969495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.443395 (E_RNA)
where:
Base-Base interactions energy: -312.678
where: short stacking energy: -122.961
Base-Backbone interact. energy: -0.355
local terms energy: -122.528970
where:
bonds (distance) C4'-P energy: -16.548
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -29.192
flat angles P-C4'-P energy: -14.567
tors. eta vs tors. theta energy: -34.961
Dist. restrs. and SS energy: 2.474 (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: 4
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -573.061733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.061733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.263331 (E_RNA)
where:
Base-Base interactions energy: -406.041
where: short stacking energy: -160.559
Base-Backbone interact. energy: -0.021
local terms energy: -167.918752
where:
bonds (distance) C4'-P energy: -29.808
bonds (distance) P-C4' energy: -30.121
flat angles C4'-P-C4' energy: -34.270
flat angles P-C4'-P energy: -27.082
tors. eta vs tors. theta energy: -46.637
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -564.536936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.536936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.033090 (E_RNA)
where:
Base-Base interactions energy: -394.681
where: short stacking energy: -158.415
Base-Backbone interact. energy: -0.085
local terms energy: -170.390149
where:
bonds (distance) C4'-P energy: -31.532
bonds (distance) P-C4' energy: -30.308
flat angles C4'-P-C4' energy: -31.995
flat angles P-C4'-P energy: -27.704
tors. eta vs tors. theta energy: -48.851
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -550.190671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.190671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.574044 (E_RNA)
where:
Base-Base interactions energy: -406.353
where: short stacking energy: -161.551
Base-Backbone interact. energy: -0.194
local terms energy: -144.027167
where:
bonds (distance) C4'-P energy: -24.095
bonds (distance) P-C4' energy: -21.952
flat angles C4'-P-C4' energy: -27.617
flat angles P-C4'-P energy: -23.605
tors. eta vs tors. theta energy: -46.759
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -549.802294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.802294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.384642 (E_RNA)
where:
Base-Base interactions energy: -397.665
where: short stacking energy: -155.852
Base-Backbone interact. energy: -0.040
local terms energy: -152.679277
where:
bonds (distance) C4'-P energy: -28.304
bonds (distance) P-C4' energy: -24.262
flat angles C4'-P-C4' energy: -32.887
flat angles P-C4'-P energy: -17.984
tors. eta vs tors. theta energy: -49.242
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -544.126162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.126162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.458549 (E_RNA)
where:
Base-Base interactions energy: -396.535
where: short stacking energy: -151.238
Base-Backbone interact. energy: -0.279
local terms energy: -147.644655
where:
bonds (distance) C4'-P energy: -18.844
bonds (distance) P-C4' energy: -28.024
flat angles C4'-P-C4' energy: -31.766
flat angles P-C4'-P energy: -24.486
tors. eta vs tors. theta energy: -44.524
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: 8
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -522.716563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.716563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.093187 (E_RNA)
where:
Base-Base interactions energy: -375.704
where: short stacking energy: -150.983
Base-Backbone interact. energy: -0.095
local terms energy: -147.294256
where:
bonds (distance) C4'-P energy: -29.474
bonds (distance) P-C4' energy: -21.365
flat angles C4'-P-C4' energy: -29.080
flat angles P-C4'-P energy: -19.737
tors. eta vs tors. theta energy: -47.638
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: 1
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -509.141950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.141950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.614495 (E_RNA)
where:
Base-Base interactions energy: -370.669
where: short stacking energy: -139.398
Base-Backbone interact. energy: -0.002
local terms energy: -138.943369
where:
bonds (distance) C4'-P energy: -23.652
bonds (distance) P-C4' energy: -22.883
flat angles C4'-P-C4' energy: -26.640
flat angles P-C4'-P energy: -22.563
tors. eta vs tors. theta energy: -43.205
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -504.849318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.849318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.403871 (E_RNA)
where:
Base-Base interactions energy: -372.161
where: short stacking energy: -139.526
Base-Backbone interact. energy: -0.541
local terms energy: -132.701134
where:
bonds (distance) C4'-P energy: -19.527
bonds (distance) P-C4' energy: -31.248
flat angles C4'-P-C4' energy: -23.495
flat angles P-C4'-P energy: -13.959
tors. eta vs tors. theta energy: -44.472
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: 9, replica: 10
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -510.921453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.921453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.263654 (E_RNA)
where:
Base-Base interactions energy: -369.689
where: short stacking energy: -146.509
Base-Backbone interact. energy: -0.224
local terms energy: -141.595590
where:
bonds (distance) C4'-P energy: -26.309
bonds (distance) P-C4' energy: -25.897
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -14.905
tors. eta vs tors. theta energy: -43.737
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -442.550873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.550873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.020780 (E_RNA)
where:
Base-Base interactions energy: -329.254
where: short stacking energy: -129.649
Base-Backbone interact. energy: 0.026
local terms energy: -116.154752
where:
bonds (distance) C4'-P energy: -25.006
bonds (distance) P-C4' energy: -15.307
flat angles C4'-P-C4' energy: -27.633
flat angles P-C4'-P energy: -17.756
tors. eta vs tors. theta energy: -30.454
Dist. restrs. and SS energy: 2.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -566.558237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.558237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.936779 (E_RNA)
where:
Base-Base interactions energy: -412.593
where: short stacking energy: -168.254
Base-Backbone interact. energy: -0.347
local terms energy: -153.996878
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -22.118
flat angles C4'-P-C4' energy: -30.869
flat angles P-C4'-P energy: -26.408
tors. eta vs tors. theta energy: -47.627
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: 5
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -562.099588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.099588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.248548 (E_RNA)
where:
Base-Base interactions energy: -409.973
where: short stacking energy: -162.621
Base-Backbone interact. energy: 0.047
local terms energy: -153.311781
where:
bonds (distance) C4'-P energy: -24.853
bonds (distance) P-C4' energy: -24.513
flat angles C4'-P-C4' energy: -31.599
flat angles P-C4'-P energy: -24.356
tors. eta vs tors. theta energy: -47.990
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -553.143471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.143471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.305936 (E_RNA)
where:
Base-Base interactions energy: -405.493
where: short stacking energy: -155.655
Base-Backbone interact. energy: -0.005
local terms energy: -147.807564
where:
bonds (distance) C4'-P energy: -28.674
bonds (distance) P-C4' energy: -21.756
flat angles C4'-P-C4' energy: -28.586
flat angles P-C4'-P energy: -19.092
tors. eta vs tors. theta energy: -49.700
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: 4, replica: 2
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -539.530418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.530418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.151813 (E_RNA)
where:
Base-Base interactions energy: -391.020
where: short stacking energy: -155.193
Base-Backbone interact. energy: -0.051
local terms energy: -149.080036
where:
bonds (distance) C4'-P energy: -28.151
bonds (distance) P-C4' energy: -26.123
flat angles C4'-P-C4' energy: -28.071
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -46.382
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: 9
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -547.574647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.574647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.103395 (E_RNA)
where:
Base-Base interactions energy: -392.915
where: short stacking energy: -159.176
Base-Backbone interact. energy: -0.010
local terms energy: -155.178487
where:
bonds (distance) C4'-P energy: -28.333
bonds (distance) P-C4' energy: -26.770
flat angles C4'-P-C4' energy: -30.074
flat angles P-C4'-P energy: -20.943
tors. eta vs tors. theta energy: -49.058
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -526.390723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.390723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.539763 (E_RNA)
where:
Base-Base interactions energy: -375.692
where: short stacking energy: -148.351
Base-Backbone interact. energy: -0.232
local terms energy: -153.215432
where:
bonds (distance) C4'-P energy: -26.945
bonds (distance) P-C4' energy: -27.401
flat angles C4'-P-C4' energy: -29.908
flat angles P-C4'-P energy: -20.553
tors. eta vs tors. theta energy: -48.409
Dist. restrs. and SS energy: 1.149 (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: 8
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -531.195577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.195577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.639174 (E_RNA)
where:
Base-Base interactions energy: -388.124
where: short stacking energy: -155.953
Base-Backbone interact. energy: -0.077
local terms energy: -143.437827
where:
bonds (distance) C4'-P energy: -23.463
bonds (distance) P-C4' energy: -21.042
flat angles C4'-P-C4' energy: -29.715
flat angles P-C4'-P energy: -23.263
tors. eta vs tors. theta energy: -45.954
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: 8, replica: 3
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -530.054636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.054636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.275378 (E_RNA)
where:
Base-Base interactions energy: -383.650
where: short stacking energy: -152.230
Base-Backbone interact. energy: -0.091
local terms energy: -146.534008
where:
bonds (distance) C4'-P energy: -27.368
bonds (distance) P-C4' energy: -29.052
flat angles C4'-P-C4' energy: -24.715
flat angles P-C4'-P energy: -17.609
tors. eta vs tors. theta energy: -47.790
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: 9, replica: 10
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -523.121676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.121676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.477404 (E_RNA)
where:
Base-Base interactions energy: -380.060
where: short stacking energy: -144.769
Base-Backbone interact. energy: -0.417
local terms energy: -143.000584
where:
bonds (distance) C4'-P energy: -23.239
bonds (distance) P-C4' energy: -28.029
flat angles C4'-P-C4' energy: -28.273
flat angles P-C4'-P energy: -16.768
tors. eta vs tors. theta energy: -46.692
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: 6
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -432.531105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.531105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.619661 (E_RNA)
where:
Base-Base interactions energy: -313.804
where: short stacking energy: -116.940
Base-Backbone interact. energy: -0.123
local terms energy: -122.692875
where:
bonds (distance) C4'-P energy: -14.086
bonds (distance) P-C4' energy: -19.875
flat angles C4'-P-C4' energy: -34.699
flat angles P-C4'-P energy: -20.096
tors. eta vs tors. theta energy: -33.937
Dist. restrs. and SS energy: 4.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -572.523459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.523459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.769341 (E_RNA)
where:
Base-Base interactions energy: -407.242
where: short stacking energy: -158.793
Base-Backbone interact. energy: -0.004
local terms energy: -165.523535
where:
bonds (distance) C4'-P energy: -28.520
bonds (distance) P-C4' energy: -32.259
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -25.815
tors. eta vs tors. theta energy: -47.731
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -572.226924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.226924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.562876 (E_RNA)
where:
Base-Base interactions energy: -408.860
where: short stacking energy: -162.341
Base-Backbone interact. energy: -0.002
local terms energy: -163.700886
where:
bonds (distance) C4'-P energy: -21.365
bonds (distance) P-C4' energy: -29.255
flat angles C4'-P-C4' energy: -35.594
flat angles P-C4'-P energy: -26.093
tors. eta vs tors. theta energy: -51.395
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: 7
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -553.910256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.910256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.004601 (E_RNA)
where:
Base-Base interactions energy: -399.659
where: short stacking energy: -159.551
Base-Backbone interact. energy: -0.003
local terms energy: -154.342436
where:
bonds (distance) C4'-P energy: -26.783
bonds (distance) P-C4' energy: -23.894
flat angles C4'-P-C4' energy: -30.543
flat angles P-C4'-P energy: -26.080
tors. eta vs tors. theta energy: -47.042
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: 2
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -545.697819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.697819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.019203 (E_RNA)
where:
Base-Base interactions energy: -402.128
where: short stacking energy: -161.187
Base-Backbone interact. energy: -0.001
local terms energy: -144.431274
where:
bonds (distance) C4'-P energy: -24.113
bonds (distance) P-C4' energy: -25.923
flat angles C4'-P-C4' energy: -28.500
flat angles P-C4'-P energy: -20.781
tors. eta vs tors. theta energy: -45.115
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -540.598544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.598544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.884639 (E_RNA)
where:
Base-Base interactions energy: -386.032
where: short stacking energy: -148.847
Base-Backbone interact. energy: -0.020
local terms energy: -154.832939
where:
bonds (distance) C4'-P energy: -25.915
bonds (distance) P-C4' energy: -31.790
flat angles C4'-P-C4' energy: -29.046
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -45.685
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: 6, replica: 9
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -543.167412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.167412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.586518 (E_RNA)
where:
Base-Base interactions energy: -389.619
where: short stacking energy: -156.209
Base-Backbone interact. energy: -0.042
local terms energy: -153.926214
where:
bonds (distance) C4'-P energy: -30.003
bonds (distance) P-C4' energy: -21.802
flat angles C4'-P-C4' energy: -33.251
flat angles P-C4'-P energy: -20.470
tors. eta vs tors. theta energy: -48.400
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: 7, replica: 3
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -526.135670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.135670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.383975 (E_RNA)
where:
Base-Base interactions energy: -392.651
where: short stacking energy: -154.386
Base-Backbone interact. energy: -0.011
local terms energy: -133.721502
where:
bonds (distance) C4'-P energy: -19.130
bonds (distance) P-C4' energy: -20.402
flat angles C4'-P-C4' energy: -29.582
flat angles P-C4'-P energy: -18.841
tors. eta vs tors. theta energy: -45.767
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: 8
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -514.745054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.745054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.967017 (E_RNA)
where:
Base-Base interactions energy: -371.188
where: short stacking energy: -153.682
Base-Backbone interact. energy: -0.039
local terms energy: -143.739672
where:
bonds (distance) C4'-P energy: -27.128
bonds (distance) P-C4' energy: -22.408
flat angles C4'-P-C4' energy: -26.484
flat angles P-C4'-P energy: -20.261
tors. eta vs tors. theta energy: -47.458
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: 222
Temperature: 1.300000
Total energy: -513.355934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.355934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.881497 (E_RNA)
where:
Base-Base interactions energy: -381.115
where: short stacking energy: -153.274
Base-Backbone interact. energy: -0.867
local terms energy: -131.899634
where:
bonds (distance) C4'-P energy: -26.693
bonds (distance) P-C4' energy: -24.949
flat angles C4'-P-C4' energy: -21.450
flat angles P-C4'-P energy: -13.472
tors. eta vs tors. theta energy: -45.335
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -427.867989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.867989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.163613 (E_RNA)
where:
Base-Base interactions energy: -305.158
where: short stacking energy: -115.507
Base-Backbone interact. energy: 0.010
local terms energy: -126.086459
where:
bonds (distance) C4'-P energy: -25.535
bonds (distance) P-C4' energy: -25.829
flat angles C4'-P-C4' energy: -19.966
flat angles P-C4'-P energy: -20.131
tors. eta vs tors. theta energy: -34.627
Dist. restrs. and SS energy: 3.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -570.529588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.529588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.781626 (E_RNA)
where:
Base-Base interactions energy: -402.168
where: short stacking energy: -165.076
Base-Backbone interact. energy: -0.004
local terms energy: -168.609707
where:
bonds (distance) C4'-P energy: -28.652
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -35.675
flat angles P-C4'-P energy: -22.673
tors. eta vs tors. theta energy: -50.301
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -563.602127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.602127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.988830 (E_RNA)
where:
Base-Base interactions energy: -403.053
where: short stacking energy: -163.938
Base-Backbone interact. energy: -0.298
local terms energy: -160.638284
where:
bonds (distance) C4'-P energy: -26.077
bonds (distance) P-C4' energy: -28.324
flat angles C4'-P-C4' energy: -31.778
flat angles P-C4'-P energy: -25.392
tors. eta vs tors. theta energy: -49.067
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: 7
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -557.506337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.506337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.759696 (E_RNA)
where:
Base-Base interactions energy: -404.405
where: short stacking energy: -158.102
Base-Backbone interact. energy: -0.577
local terms energy: -153.420453
where:
bonds (distance) C4'-P energy: -27.199
bonds (distance) P-C4' energy: -28.194
flat angles C4'-P-C4' energy: -26.544
flat angles P-C4'-P energy: -23.052
tors. eta vs tors. theta energy: -48.432
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -551.749742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.749742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.030917 (E_RNA)
where:
Base-Base interactions energy: -399.040
where: short stacking energy: -155.015
Base-Backbone interact. energy: -0.042
local terms energy: -152.948759
where:
bonds (distance) C4'-P energy: -23.135
bonds (distance) P-C4' energy: -30.458
flat angles C4'-P-C4' energy: -32.486
flat angles P-C4'-P energy: -17.562
tors. eta vs tors. theta energy: -49.308
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: 223
Temperature: 1.100000
Total energy: -523.526315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.526315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.492017 (E_RNA)
where:
Base-Base interactions energy: -373.742
where: short stacking energy: -145.578
Base-Backbone interact. energy: -0.062
local terms energy: -150.688738
where:
bonds (distance) C4'-P energy: -29.068
bonds (distance) P-C4' energy: -30.306
flat angles C4'-P-C4' energy: -33.199
flat angles P-C4'-P energy: -16.465
tors. eta vs tors. theta energy: -41.651
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: 6, replica: 9
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -524.818595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.818595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.091883 (E_RNA)
where:
Base-Base interactions energy: -382.078
where: short stacking energy: -154.465
Base-Backbone interact. energy: -0.001
local terms energy: -143.012641
where:
bonds (distance) C4'-P energy: -18.025
bonds (distance) P-C4' energy: -27.318
flat angles C4'-P-C4' energy: -31.060
flat angles P-C4'-P energy: -22.584
tors. eta vs tors. theta energy: -44.026
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: 3
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -513.867308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.867308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.148942 (E_RNA)
where:
Base-Base interactions energy: -369.844
where: short stacking energy: -138.272
Base-Backbone interact. energy: -0.030
local terms energy: -144.275587
where:
bonds (distance) C4'-P energy: -23.219
bonds (distance) P-C4' energy: -24.778
flat angles C4'-P-C4' energy: -29.647
flat angles P-C4'-P energy: -20.280
tors. eta vs tors. theta energy: -46.352
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -526.364895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.364895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.733826 (E_RNA)
where:
Base-Base interactions energy: -381.741
where: short stacking energy: -143.135
Base-Backbone interact. energy: -0.006
local terms energy: -144.986321
where:
bonds (distance) C4'-P energy: -19.428
bonds (distance) P-C4' energy: -31.259
flat angles C4'-P-C4' energy: -28.345
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -44.746
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: 8
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -517.692105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.692105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.178862 (E_RNA)
where:
Base-Base interactions energy: -381.654
where: short stacking energy: -149.366
Base-Backbone interact. energy: 0.289
local terms energy: -136.813560
where:
bonds (distance) C4'-P energy: -22.416
bonds (distance) P-C4' energy: -16.184
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -23.957
tors. eta vs tors. theta energy: -44.724
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: 10, replica: 6
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -451.152958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.152958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.871167 (E_RNA)
where:
Base-Base interactions energy: -325.842
where: short stacking energy: -113.205
Base-Backbone interact. energy: -0.073
local terms energy: -126.956851
where:
bonds (distance) C4'-P energy: -24.034
bonds (distance) P-C4' energy: -29.306
flat angles C4'-P-C4' energy: -17.618
flat angles P-C4'-P energy: -22.671
tors. eta vs tors. theta energy: -33.327
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: 5
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -579.457507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.457507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.746018 (E_RNA)
where:
Base-Base interactions energy: -406.012
where: short stacking energy: -165.892
Base-Backbone interact. energy: -0.019
local terms energy: -173.715271
where:
bonds (distance) C4'-P energy: -31.736
bonds (distance) P-C4' energy: -30.160
flat angles C4'-P-C4' energy: -33.425
flat angles P-C4'-P energy: -25.405
tors. eta vs tors. theta energy: -52.989
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -555.295720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.295720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.576254 (E_RNA)
where:
Base-Base interactions energy: -400.341
where: short stacking energy: -155.697
Base-Backbone interact. energy: -0.002
local terms energy: -155.233898
where:
bonds (distance) C4'-P energy: -24.569
bonds (distance) P-C4' energy: -29.047
flat angles C4'-P-C4' energy: -26.924
flat angles P-C4'-P energy: -28.542
tors. eta vs tors. theta energy: -46.152
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: 1
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -560.517397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.517397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.693874 (E_RNA)
where:
Base-Base interactions energy: -402.760
where: short stacking energy: -157.054
Base-Backbone interact. energy: -0.004
local terms energy: -158.825018
where:
bonds (distance) C4'-P energy: -30.093
bonds (distance) P-C4' energy: -21.535
flat angles C4'-P-C4' energy: -31.097
flat angles P-C4'-P energy: -26.779
tors. eta vs tors. theta energy: -49.321
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -567.721337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.721337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.131699 (E_RNA)
where:
Base-Base interactions energy: -403.429
where: short stacking energy: -158.987
Base-Backbone interact. energy: -0.002
local terms energy: -164.700388
where:
bonds (distance) C4'-P energy: -29.749
bonds (distance) P-C4' energy: -29.218
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -24.195
tors. eta vs tors. theta energy: -52.007
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -543.944511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.944511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.268807 (E_RNA)
where:
Base-Base interactions energy: -394.801
where: short stacking energy: -156.723
Base-Backbone interact. energy: -0.284
local terms energy: -149.184541
where:
bonds (distance) C4'-P energy: -25.615
bonds (distance) P-C4' energy: -17.949
flat angles C4'-P-C4' energy: -30.977
flat angles P-C4'-P energy: -25.972
tors. eta vs tors. theta energy: -48.672
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -513.803951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.803951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.054292 (E_RNA)
where:
Base-Base interactions energy: -373.041
where: short stacking energy: -142.758
Base-Backbone interact. energy: -0.238
local terms energy: -140.774757
where:
bonds (distance) C4'-P energy: -28.449
bonds (distance) P-C4' energy: -18.525
flat angles C4'-P-C4' energy: -26.453
flat angles P-C4'-P energy: -24.818
tors. eta vs tors. theta energy: -42.530
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: 10
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -533.153725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.153725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.895600 (E_RNA)
where:
Base-Base interactions energy: -380.951
where: short stacking energy: -149.815
Base-Backbone interact. energy: -0.182
local terms energy: -152.762141
where:
bonds (distance) C4'-P energy: -28.083
bonds (distance) P-C4' energy: -30.667
flat angles C4'-P-C4' energy: -30.970
flat angles P-C4'-P energy: -16.749
tors. eta vs tors. theta energy: -46.293
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -499.792405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.792405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.918642 (E_RNA)
where:
Base-Base interactions energy: -370.742
where: short stacking energy: -144.071
Base-Backbone interact. energy: -0.964
local terms energy: -129.213265
where:
bonds (distance) C4'-P energy: -29.016
bonds (distance) P-C4' energy: -23.050
flat angles C4'-P-C4' energy: -24.085
flat angles P-C4'-P energy: -11.370
tors. eta vs tors. theta energy: -41.690
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -507.586479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.586479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.987039 (E_RNA)
where:
Base-Base interactions energy: -374.574
where: short stacking energy: -146.978
Base-Backbone interact. energy: -0.005
local terms energy: -133.408191
where:
bonds (distance) C4'-P energy: -18.450
bonds (distance) P-C4' energy: -16.827
flat angles C4'-P-C4' energy: -34.805
flat angles P-C4'-P energy: -21.694
tors. eta vs tors. theta energy: -41.633
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: 10, replica: 6
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -456.899789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.899789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.353660 (E_RNA)
where:
Base-Base interactions energy: -333.599
where: short stacking energy: -129.727
Base-Backbone interact. energy: 2.154
local terms energy: -127.908707
where:
bonds (distance) C4'-P energy: -27.898
bonds (distance) P-C4' energy: -22.211
flat angles C4'-P-C4' energy: -24.438
flat angles P-C4'-P energy: -16.481
tors. eta vs tors. theta energy: -36.881
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -572.718391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.718391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.142361 (E_RNA)
where:
Base-Base interactions energy: -412.340
where: short stacking energy: -157.505
Base-Backbone interact. energy: -0.001
local terms energy: -160.801161
where:
bonds (distance) C4'-P energy: -27.418
bonds (distance) P-C4' energy: -30.117
flat angles C4'-P-C4' energy: -29.081
flat angles P-C4'-P energy: -24.106
tors. eta vs tors. theta energy: -50.079
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -559.173720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.173720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.322120 (E_RNA)
where:
Base-Base interactions energy: -400.480
where: short stacking energy: -159.405
Base-Backbone interact. energy: -0.002
local terms energy: -161.725206
where:
bonds (distance) C4'-P energy: -28.364
bonds (distance) P-C4' energy: -31.021
flat angles C4'-P-C4' energy: -29.070
flat angles P-C4'-P energy: -24.409
tors. eta vs tors. theta energy: -48.862
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.885 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -549.599670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.599670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.603198 (E_RNA)
where:
Base-Base interactions energy: -389.682
where: short stacking energy: -156.194
Base-Backbone interact. energy: -0.005
local terms energy: -160.915964
where:
bonds (distance) C4'-P energy: -26.799
bonds (distance) P-C4' energy: -27.842
flat angles C4'-P-C4' energy: -34.306
flat angles P-C4'-P energy: -26.544
tors. eta vs tors. theta energy: -45.426
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -547.211846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.211846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.931059 (E_RNA)
where:
Base-Base interactions energy: -377.579
where: short stacking energy: -146.798
Base-Backbone interact. energy: -0.122
local terms energy: -170.230488
where:
bonds (distance) C4'-P energy: -27.983
bonds (distance) P-C4' energy: -32.125
flat angles C4'-P-C4' energy: -35.101
flat angles P-C4'-P energy: -24.940
tors. eta vs tors. theta energy: -50.081
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: 5, replica: 7
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -538.085336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.085336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.232478 (E_RNA)
where:
Base-Base interactions energy: -387.169
where: short stacking energy: -152.543
Base-Backbone interact. energy: -0.038
local terms energy: -151.025698
where:
bonds (distance) C4'-P energy: -24.199
bonds (distance) P-C4' energy: -30.611
flat angles C4'-P-C4' energy: -30.131
flat angles P-C4'-P energy: -18.254
tors. eta vs tors. theta energy: -47.830
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -543.436475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.436475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.831362 (E_RNA)
where:
Base-Base interactions energy: -396.007
where: short stacking energy: -160.198
Base-Backbone interact. energy: -0.002
local terms energy: -147.821555
where:
bonds (distance) C4'-P energy: -22.011
bonds (distance) P-C4' energy: -23.847
flat angles C4'-P-C4' energy: -34.285
flat angles P-C4'-P energy: -21.849
tors. eta vs tors. theta energy: -45.829
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: 7, replica: 2
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -528.885925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.885925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.117124 (E_RNA)
where:
Base-Base interactions energy: -385.302
where: short stacking energy: -153.078
Base-Backbone interact. energy: -0.161
local terms energy: -144.414756
where:
bonds (distance) C4'-P energy: -25.874
bonds (distance) P-C4' energy: -24.716
flat angles C4'-P-C4' energy: -29.857
flat angles P-C4'-P energy: -18.975
tors. eta vs tors. theta energy: -44.993
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -502.115956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.115956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.551721 (E_RNA)
where:
Base-Base interactions energy: -359.339
where: short stacking energy: -133.991
Base-Backbone interact. energy: -0.022
local terms energy: -143.190377
where:
bonds (distance) C4'-P energy: -26.701
bonds (distance) P-C4' energy: -28.913
flat angles C4'-P-C4' energy: -29.573
flat angles P-C4'-P energy: -15.723
tors. eta vs tors. theta energy: -42.280
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: 3
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -499.660877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.660877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.802023 (E_RNA)
where:
Base-Base interactions energy: -352.623
where: short stacking energy: -135.688
Base-Backbone interact. energy: -0.218
local terms energy: -146.961168
where:
bonds (distance) C4'-P energy: -27.525
bonds (distance) P-C4' energy: -31.349
flat angles C4'-P-C4' energy: -28.803
flat angles P-C4'-P energy: -13.402
tors. eta vs tors. theta energy: -45.882
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: 225
Temperature: 1.350000
Total energy: -454.282477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.282477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.187545 (E_RNA)
where:
Base-Base interactions energy: -329.369
where: short stacking energy: -118.118
Base-Backbone interact. energy: 2.626
local terms energy: -129.444563
where:
bonds (distance) C4'-P energy: -23.483
bonds (distance) P-C4' energy: -28.665
flat angles C4'-P-C4' energy: -27.921
flat angles P-C4'-P energy: -15.522
tors. eta vs tors. theta energy: -33.854
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -575.374833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.374833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.605166 (E_RNA)
where:
Base-Base interactions energy: -415.551
where: short stacking energy: -172.304
Base-Backbone interact. energy: -0.004
local terms energy: -160.293532
where:
bonds (distance) C4'-P energy: -20.630
bonds (distance) P-C4' energy: -25.428
flat angles C4'-P-C4' energy: -34.918
flat angles P-C4'-P energy: -27.120
tors. eta vs tors. theta energy: -52.198
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -557.945824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.945824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.984292 (E_RNA)
where:
Base-Base interactions energy: -411.669
where: short stacking energy: -161.192
Base-Backbone interact. energy: -0.516
local terms energy: -145.798647
where:
bonds (distance) C4'-P energy: -26.699
bonds (distance) P-C4' energy: -25.471
flat angles C4'-P-C4' energy: -26.944
flat angles P-C4'-P energy: -22.770
tors. eta vs tors. theta energy: -43.915
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: 9
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -556.471756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.471756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.730788 (E_RNA)
where:
Base-Base interactions energy: -401.411
where: short stacking energy: -158.963
Base-Backbone interact. energy: -0.948
local terms energy: -154.371464
where:
bonds (distance) C4'-P energy: -24.404
bonds (distance) P-C4' energy: -24.800
flat angles C4'-P-C4' energy: -34.416
flat angles P-C4'-P energy: -22.828
tors. eta vs tors. theta energy: -47.924
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -548.659767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.659767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.258593 (E_RNA)
where:
Base-Base interactions energy: -393.176
where: short stacking energy: -159.543
Base-Backbone interact. energy: -0.631
local terms energy: -155.451881
where:
bonds (distance) C4'-P energy: -22.062
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -31.532
flat angles P-C4'-P energy: -24.933
tors. eta vs tors. theta energy: -48.332
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: 5, replica: 10
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -550.526611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.526611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.814482 (E_RNA)
where:
Base-Base interactions energy: -392.937
where: short stacking energy: -156.870
Base-Backbone interact. energy: -0.005
local terms energy: -159.350259
where:
bonds (distance) C4'-P energy: -26.101
bonds (distance) P-C4' energy: -30.502
flat angles C4'-P-C4' energy: -31.773
flat angles P-C4'-P energy: -24.209
tors. eta vs tors. theta energy: -46.764
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -540.468068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.468068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.715143 (E_RNA)
where:
Base-Base interactions energy: -393.784
where: short stacking energy: -156.233
Base-Backbone interact. energy: -0.011
local terms energy: -147.036901
where:
bonds (distance) C4'-P energy: -25.332
bonds (distance) P-C4' energy: -21.912
flat angles C4'-P-C4' energy: -30.845
flat angles P-C4'-P energy: -22.516
tors. eta vs tors. theta energy: -46.432
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -534.001969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.001969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.297693 (E_RNA)
where:
Base-Base interactions energy: -391.179
where: short stacking energy: -151.165
Base-Backbone interact. energy: -0.020
local terms energy: -143.098720
where:
bonds (distance) C4'-P energy: -29.044
bonds (distance) P-C4' energy: -19.290
flat angles C4'-P-C4' energy: -28.167
flat angles P-C4'-P energy: -19.948
tors. eta vs tors. theta energy: -46.649
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -523.605715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.605715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.904492 (E_RNA)
where:
Base-Base interactions energy: -387.684
where: short stacking energy: -147.402
Base-Backbone interact. energy: -0.003
local terms energy: -136.217303
where:
bonds (distance) C4'-P energy: -19.842
bonds (distance) P-C4' energy: -24.306
flat angles C4'-P-C4' energy: -27.120
flat angles P-C4'-P energy: -20.757
tors. eta vs tors. theta energy: -44.192
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: 3
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -500.026576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.026576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.319549 (E_RNA)
where:
Base-Base interactions energy: -356.492
where: short stacking energy: -147.891
Base-Backbone interact. energy: 0.694
local terms energy: -145.521702
where:
bonds (distance) C4'-P energy: -27.406
bonds (distance) P-C4' energy: -22.667
flat angles C4'-P-C4' energy: -26.661
flat angles P-C4'-P energy: -22.708
tors. eta vs tors. theta energy: -46.081
Dist. restrs. and SS energy: 1.293 (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: 226
Temperature: 1.350000
Total energy: -443.229998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.229998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.772131 (E_RNA)
where:
Base-Base interactions energy: -327.524
where: short stacking energy: -127.177
Base-Backbone interact. energy: -0.660
local terms energy: -117.587704
where:
bonds (distance) C4'-P energy: -15.110
bonds (distance) P-C4' energy: -21.168
flat angles C4'-P-C4' energy: -23.955
flat angles P-C4'-P energy: -20.236
tors. eta vs tors. theta energy: -37.119
Dist. restrs. and SS energy: 2.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -571.623147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.623147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.798498 (E_RNA)
where:
Base-Base interactions energy: -413.081
where: short stacking energy: -164.792
Base-Backbone interact. energy: -0.044
local terms energy: -159.264890
where:
bonds (distance) C4'-P energy: -26.503
bonds (distance) P-C4' energy: -26.896
flat angles C4'-P-C4' energy: -33.001
flat angles P-C4'-P energy: -23.636
tors. eta vs tors. theta energy: -49.229
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -569.013702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.013702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.216456 (E_RNA)
where:
Base-Base interactions energy: -401.394
where: short stacking energy: -164.093
Base-Backbone interact. energy: -0.278
local terms energy: -167.544912
where:
bonds (distance) C4'-P energy: -32.167
bonds (distance) P-C4' energy: -31.890
flat angles C4'-P-C4' energy: -30.039
flat angles P-C4'-P energy: -23.706
tors. eta vs tors. theta energy: -49.744
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -560.920074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.920074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.025039 (E_RNA)
where:
Base-Base interactions energy: -407.126
where: short stacking energy: -162.549
Base-Backbone interact. energy: -0.007
local terms energy: -154.334587
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -23.458
flat angles C4'-P-C4' energy: -30.476
flat angles P-C4'-P energy: -26.677
tors. eta vs tors. theta energy: -47.485
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -549.900990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.900990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.333893 (E_RNA)
where:
Base-Base interactions energy: -398.368
where: short stacking energy: -157.687
Base-Backbone interact. energy: -0.132
local terms energy: -151.833686
where:
bonds (distance) C4'-P energy: -29.647
bonds (distance) P-C4' energy: -24.685
flat angles C4'-P-C4' energy: -32.220
flat angles P-C4'-P energy: -17.253
tors. eta vs tors. theta energy: -48.028
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: 5, replica: 4
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -555.043069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.043069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.635180 (E_RNA)
where:
Base-Base interactions energy: -396.607
where: short stacking energy: -159.308
Base-Backbone interact. energy: -0.420
local terms energy: -158.607743
where:
bonds (distance) C4'-P energy: -23.966
bonds (distance) P-C4' energy: -26.552
flat angles C4'-P-C4' energy: -33.649
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -51.074
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -553.820932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.820932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.971983 (E_RNA)
where:
Base-Base interactions energy: -404.728
where: short stacking energy: -162.519
Base-Backbone interact. energy: 0.615
local terms energy: -150.695927
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -21.180
flat angles C4'-P-C4' energy: -32.168
flat angles P-C4'-P energy: -22.075
tors. eta vs tors. theta energy: -49.861
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -525.367693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.367693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.797814 (E_RNA)
where:
Base-Base interactions energy: -387.934
where: short stacking energy: -150.320
Base-Backbone interact. energy: -0.071
local terms energy: -137.792678
where:
bonds (distance) C4'-P energy: -19.108
bonds (distance) P-C4' energy: -27.343
flat angles C4'-P-C4' energy: -30.736
flat angles P-C4'-P energy: -15.658
tors. eta vs tors. theta energy: -44.947
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: 227
Temperature: 1.250000
Total energy: -505.442209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.442209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.912019 (E_RNA)
where:
Base-Base interactions energy: -369.230
where: short stacking energy: -141.321
Base-Backbone interact. energy: -0.007
local terms energy: -136.675126
where:
bonds (distance) C4'-P energy: -25.920
bonds (distance) P-C4' energy: -16.845
flat angles C4'-P-C4' energy: -30.048
flat angles P-C4'-P energy: -21.688
tors. eta vs tors. theta energy: -42.174
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: 8
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -515.845440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.845440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.375265 (E_RNA)
where:
Base-Base interactions energy: -383.603
where: short stacking energy: -142.480
Base-Backbone interact. energy: -0.059
local terms energy: -132.713554
where:
bonds (distance) C4'-P energy: -21.930
bonds (distance) P-C4' energy: -26.320
flat angles C4'-P-C4' energy: -23.735
flat angles P-C4'-P energy: -15.759
tors. eta vs tors. theta energy: -44.970
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: 10, replica: 6
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -437.941828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.941828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.055714 (E_RNA)
where:
Base-Base interactions energy: -331.423
where: short stacking energy: -121.420
Base-Backbone interact. energy: -0.138
local terms energy: -110.494386
where:
bonds (distance) C4'-P energy: -11.095
bonds (distance) P-C4' energy: -20.413
flat angles C4'-P-C4' energy: -27.552
flat angles P-C4'-P energy: -14.534
tors. eta vs tors. theta energy: -36.901
Dist. restrs. and SS energy: 4.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -580.467047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.467047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.480043 (E_RNA)
where:
Base-Base interactions energy: -414.502
where: short stacking energy: -166.136
Base-Backbone interact. energy: -0.814
local terms energy: -165.651675
where:
bonds (distance) C4'-P energy: -28.552
bonds (distance) P-C4' energy: -26.747
flat angles C4'-P-C4' energy: -35.289
flat angles P-C4'-P energy: -26.239
tors. eta vs tors. theta energy: -48.824
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -557.912114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.912114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.413932 (E_RNA)
where:
Base-Base interactions energy: -406.113
where: short stacking energy: -163.170
Base-Backbone interact. energy: -0.076
local terms energy: -153.770848
where:
bonds (distance) C4'-P energy: -23.752
bonds (distance) P-C4' energy: -30.736
flat angles C4'-P-C4' energy: -31.756
flat angles P-C4'-P energy: -19.857
tors. eta vs tors. theta energy: -47.670
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -548.823650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.823650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.654042 (E_RNA)
where:
Base-Base interactions energy: -398.498
where: short stacking energy: -159.920
Base-Backbone interact. energy: -0.205
local terms energy: -150.950681
where:
bonds (distance) C4'-P energy: -18.867
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -31.746
flat angles P-C4'-P energy: -25.275
tors. eta vs tors. theta energy: -46.364
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -560.034033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.034033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.249101 (E_RNA)
where:
Base-Base interactions energy: -402.164
where: short stacking energy: -162.717
Base-Backbone interact. energy: -0.127
local terms energy: -157.957850
where:
bonds (distance) C4'-P energy: -25.957
bonds (distance) P-C4' energy: -27.392
flat angles C4'-P-C4' energy: -31.992
flat angles P-C4'-P energy: -21.522
tors. eta vs tors. theta energy: -51.094
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: 228
Temperature: 1.100000
Total energy: -541.012469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.012469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.293127 (E_RNA)
where:
Base-Base interactions energy: -393.458
where: short stacking energy: -153.929
Base-Backbone interact. energy: -0.180
local terms energy: -148.344439
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -19.418
flat angles C4'-P-C4' energy: -32.112
flat angles P-C4'-P energy: -21.539
tors. eta vs tors. theta energy: -48.301
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -543.666535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.666535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.853709 (E_RNA)
where:
Base-Base interactions energy: -390.753
where: short stacking energy: -156.964
Base-Backbone interact. energy: -0.002
local terms energy: -153.098802
where:
bonds (distance) C4'-P energy: -23.451
bonds (distance) P-C4' energy: -32.736
flat angles C4'-P-C4' energy: -26.924
flat angles P-C4'-P energy: -22.494
tors. eta vs tors. theta energy: -47.493
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: 7, replica: 2
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -535.150559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.150559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.427424 (E_RNA)
where:
Base-Base interactions energy: -395.726
where: short stacking energy: -158.204
Base-Backbone interact. energy: -0.005
local terms energy: -139.697330
where:
bonds (distance) C4'-P energy: -21.035
bonds (distance) P-C4' energy: -23.949
flat angles C4'-P-C4' energy: -28.703
flat angles P-C4'-P energy: -22.749
tors. eta vs tors. theta energy: -43.262
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -509.135289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.135289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.166342 (E_RNA)
where:
Base-Base interactions energy: -370.162
where: short stacking energy: -144.194
Base-Backbone interact. energy: -0.068
local terms energy: -138.936551
where:
bonds (distance) C4'-P energy: -20.814
bonds (distance) P-C4' energy: -21.969
flat angles C4'-P-C4' energy: -30.574
flat angles P-C4'-P energy: -22.858
tors. eta vs tors. theta energy: -42.722
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: 9, replica: 8
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -514.365388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.365388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.871586 (E_RNA)
where:
Base-Base interactions energy: -374.880
where: short stacking energy: -144.390
Base-Backbone interact. energy: -0.045
local terms energy: -139.946959
where:
bonds (distance) C4'-P energy: -21.809
bonds (distance) P-C4' energy: -24.198
flat angles C4'-P-C4' energy: -29.096
flat angles P-C4'-P energy: -22.118
tors. eta vs tors. theta energy: -42.726
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: 10, replica: 6
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -432.783939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.783939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.288631 (E_RNA)
where:
Base-Base interactions energy: -309.543
where: short stacking energy: -120.796
Base-Backbone interact. energy: 3.690
local terms energy: -129.435805
where:
bonds (distance) C4'-P energy: -23.760
bonds (distance) P-C4' energy: -25.411
flat angles C4'-P-C4' energy: -24.335
flat angles P-C4'-P energy: -20.552
tors. eta vs tors. theta energy: -35.378
Dist. restrs. and SS energy: 2.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -578.535904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.535904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.864149 (E_RNA)
where:
Base-Base interactions energy: -408.432
where: short stacking energy: -166.110
Base-Backbone interact. energy: -0.001
local terms energy: -170.430628
where:
bonds (distance) C4'-P energy: -28.031
bonds (distance) P-C4' energy: -34.081
flat angles C4'-P-C4' energy: -33.009
flat angles P-C4'-P energy: -26.493
tors. eta vs tors. theta energy: -48.816
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -560.560307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.560307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.722682 (E_RNA)
where:
Base-Base interactions energy: -397.817
where: short stacking energy: -153.927
Base-Backbone interact. energy: -0.994
local terms energy: -161.911066
where:
bonds (distance) C4'-P energy: -30.209
bonds (distance) P-C4' energy: -28.522
flat angles C4'-P-C4' energy: -34.341
flat angles P-C4'-P energy: -25.074
tors. eta vs tors. theta energy: -43.765
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: 5
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -561.207819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.207819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.434311 (E_RNA)
where:
Base-Base interactions energy: -405.171
where: short stacking energy: -160.675
Base-Backbone interact. energy: -0.702
local terms energy: -155.560846
where:
bonds (distance) C4'-P energy: -24.309
bonds (distance) P-C4' energy: -26.819
flat angles C4'-P-C4' energy: -29.347
flat angles P-C4'-P energy: -25.313
tors. eta vs tors. theta energy: -49.773
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: 229
Temperature: 1.050000
Total energy: -549.933799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.933799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.137632 (E_RNA)
where:
Base-Base interactions energy: -389.837
where: short stacking energy: -154.060
Base-Backbone interact. energy: -0.124
local terms energy: -160.350137
where:
bonds (distance) C4'-P energy: -31.710
bonds (distance) P-C4' energy: -29.859
flat angles C4'-P-C4' energy: -33.906
flat angles P-C4'-P energy: -20.637
tors. eta vs tors. theta energy: -44.238
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -544.669154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.669154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.715568 (E_RNA)
where:
Base-Base interactions energy: -398.848
where: short stacking energy: -162.500
Base-Backbone interact. energy: -0.328
local terms energy: -145.538808
where:
bonds (distance) C4'-P energy: -24.132
bonds (distance) P-C4' energy: -24.491
flat angles C4'-P-C4' energy: -32.313
flat angles P-C4'-P energy: -18.795
tors. eta vs tors. theta energy: -45.808
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: 6, replica: 2
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -526.131521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.131521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.672694 (E_RNA)
where:
Base-Base interactions energy: -388.480
where: short stacking energy: -152.276
Base-Backbone interact. energy: 0.317
local terms energy: -138.509579
where:
bonds (distance) C4'-P energy: -20.337
bonds (distance) P-C4' energy: -27.708
flat angles C4'-P-C4' energy: -31.737
flat angles P-C4'-P energy: -15.614
tors. eta vs tors. theta energy: -43.114
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: 229
Temperature: 1.200000
Total energy: -528.688728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.688728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.238367 (E_RNA)
where:
Base-Base interactions energy: -382.534
where: short stacking energy: -155.415
Base-Backbone interact. energy: -0.047
local terms energy: -146.656430
where:
bonds (distance) C4'-P energy: -23.838
bonds (distance) P-C4' energy: -27.716
flat angles C4'-P-C4' energy: -27.088
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -48.974
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -515.372556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.372556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.893270 (E_RNA)
where:
Base-Base interactions energy: -382.031
where: short stacking energy: -153.190
Base-Backbone interact. energy: -0.079
local terms energy: -133.783604
where:
bonds (distance) C4'-P energy: -26.959
bonds (distance) P-C4' energy: -17.966
flat angles C4'-P-C4' energy: -28.651
flat angles P-C4'-P energy: -15.590
tors. eta vs tors. theta energy: -44.618
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: 9, replica: 8
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -508.118293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.118293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.961870 (E_RNA)
where:
Base-Base interactions energy: -369.985
where: short stacking energy: -149.190
Base-Backbone interact. energy: -0.088
local terms energy: -138.888832
where:
bonds (distance) C4'-P energy: -26.784
bonds (distance) P-C4' energy: -31.650
flat angles C4'-P-C4' energy: -24.902
flat angles P-C4'-P energy: -14.104
tors. eta vs tors. theta energy: -41.449
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -428.980001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.980001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.979564 (E_RNA)
where:
Base-Base interactions energy: -318.036
where: short stacking energy: -111.539
Base-Backbone interact. energy: 2.265
local terms energy: -114.208454
where:
bonds (distance) C4'-P energy: -23.195
bonds (distance) P-C4' energy: -18.645
flat angles C4'-P-C4' energy: -20.719
flat angles P-C4'-P energy: -20.992
tors. eta vs tors. theta energy: -30.658
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -574.293532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.293532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.512129 (E_RNA)
where:
Base-Base interactions energy: -410.442
where: short stacking energy: -164.037
Base-Backbone interact. energy: -0.259
local terms energy: -163.810408
where:
bonds (distance) C4'-P energy: -24.504
bonds (distance) P-C4' energy: -32.997
flat angles C4'-P-C4' energy: -32.556
flat angles P-C4'-P energy: -22.933
tors. eta vs tors. theta energy: -50.820
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: 230
Temperature: 0.950000
Total energy: -568.835146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.835146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.098519 (E_RNA)
where:
Base-Base interactions energy: -402.260
where: short stacking energy: -160.785
Base-Backbone interact. energy: 0.163
local terms energy: -167.000955
where:
bonds (distance) C4'-P energy: -30.565
bonds (distance) P-C4' energy: -28.159
flat angles C4'-P-C4' energy: -31.468
flat angles P-C4'-P energy: -26.910
tors. eta vs tors. theta energy: -49.899
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: 7
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -566.025392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.025392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.410858 (E_RNA)
where:
Base-Base interactions energy: -412.088
where: short stacking energy: -165.143
Base-Backbone interact. energy: 0.117
local terms energy: -154.439690
where:
bonds (distance) C4'-P energy: -27.405
bonds (distance) P-C4' energy: -26.169
flat angles C4'-P-C4' energy: -29.095
flat angles P-C4'-P energy: -23.284
tors. eta vs tors. theta energy: -48.487
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: 5
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -546.793946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.793946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.204803 (E_RNA)
where:
Base-Base interactions energy: -389.902
where: short stacking energy: -153.506
Base-Backbone interact. energy: -0.156
local terms energy: -157.890498
where:
bonds (distance) C4'-P energy: -29.940
bonds (distance) P-C4' energy: -24.356
flat angles C4'-P-C4' energy: -36.397
flat angles P-C4'-P energy: -20.730
tors. eta vs tors. theta energy: -46.468
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -525.183046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.183046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.586152 (E_RNA)
where:
Base-Base interactions energy: -378.191
where: short stacking energy: -148.212
Base-Backbone interact. energy: -0.393
local terms energy: -147.423933
where:
bonds (distance) C4'-P energy: -28.420
bonds (distance) P-C4' energy: -24.598
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -21.921
tors. eta vs tors. theta energy: -43.883
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -540.503440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.503440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.654669 (E_RNA)
where:
Base-Base interactions energy: -386.941
where: short stacking energy: -147.178
Base-Backbone interact. energy: -0.098
local terms energy: -153.615959
where:
bonds (distance) C4'-P energy: -26.941
bonds (distance) P-C4' energy: -26.394
flat angles C4'-P-C4' energy: -31.039
flat angles P-C4'-P energy: -20.936
tors. eta vs tors. theta energy: -48.306
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: 4
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -531.192567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.192567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.452333 (E_RNA)
where:
Base-Base interactions energy: -383.397
where: short stacking energy: -151.017
Base-Backbone interact. energy: -0.069
local terms energy: -147.986164
where:
bonds (distance) C4'-P energy: -22.728
bonds (distance) P-C4' energy: -29.053
flat angles C4'-P-C4' energy: -29.546
flat angles P-C4'-P energy: -17.493
tors. eta vs tors. theta energy: -49.166
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -501.549524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.549524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.209643 (E_RNA)
where:
Base-Base interactions energy: -368.151
where: short stacking energy: -134.687
Base-Backbone interact. energy: -0.098
local terms energy: -133.960953
where:
bonds (distance) C4'-P energy: -18.715
bonds (distance) P-C4' energy: -21.352
flat angles C4'-P-C4' energy: -28.203
flat angles P-C4'-P energy: -25.457
tors. eta vs tors. theta energy: -40.234
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -460.828338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.828338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.474009 (E_RNA)
where:
Base-Base interactions energy: -334.485
where: short stacking energy: -128.909
Base-Backbone interact. energy: 2.042
local terms energy: -130.030401
where:
bonds (distance) C4'-P energy: -29.965
bonds (distance) P-C4' energy: -21.690
flat angles C4'-P-C4' energy: -24.845
flat angles P-C4'-P energy: -16.876
tors. eta vs tors. theta energy: -36.655
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -502.687454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.687454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.228540 (E_RNA)
where:
Base-Base interactions energy: -354.156
where: short stacking energy: -138.764
Base-Backbone interact. energy: -0.004
local terms energy: -149.068860
where:
bonds (distance) C4'-P energy: -26.279
bonds (distance) P-C4' energy: -28.636
flat angles C4'-P-C4' energy: -27.423
flat angles P-C4'-P energy: -23.865
tors. eta vs tors. theta energy: -42.865
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -572.960052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.960052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.278396 (E_RNA)
where:
Base-Base interactions energy: -408.879
where: short stacking energy: -162.711
Base-Backbone interact. energy: -0.048
local terms energy: -164.351405
where:
bonds (distance) C4'-P energy: -23.152
bonds (distance) P-C4' energy: -33.845
flat angles C4'-P-C4' energy: -33.498
flat angles P-C4'-P energy: -26.787
tors. eta vs tors. theta energy: -47.070
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: 231
Temperature: 0.950000
Total energy: -573.529440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.529440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.820671 (E_RNA)
where:
Base-Base interactions energy: -411.074
where: short stacking energy: -166.389
Base-Backbone interact. energy: -0.002
local terms energy: -162.744958
where:
bonds (distance) C4'-P energy: -28.532
bonds (distance) P-C4' energy: -26.872
flat angles C4'-P-C4' energy: -31.817
flat angles P-C4'-P energy: -27.124
tors. eta vs tors. theta energy: -48.401
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: 7
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -553.186877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.186877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.443235 (E_RNA)
where:
Base-Base interactions energy: -405.929
where: short stacking energy: -161.962
Base-Backbone interact. energy: -0.127
local terms energy: -147.692797
where:
bonds (distance) C4'-P energy: -23.873
bonds (distance) P-C4' energy: -23.668
flat angles C4'-P-C4' energy: -31.882
flat angles P-C4'-P energy: -21.507
tors. eta vs tors. theta energy: -46.764
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -556.454795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.454795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.032617 (E_RNA)
where:
Base-Base interactions energy: -396.457
where: short stacking energy: -149.285
Base-Backbone interact. energy: -0.006
local terms energy: -160.709446
where:
bonds (distance) C4'-P energy: -25.249
bonds (distance) P-C4' energy: -29.225
flat angles C4'-P-C4' energy: -32.367
flat angles P-C4'-P energy: -24.043
tors. eta vs tors. theta energy: -49.826
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -540.452238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.452238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.088879 (E_RNA)
where:
Base-Base interactions energy: -394.588
where: short stacking energy: -149.725
Base-Backbone interact. energy: -0.029
local terms energy: -146.511203
where:
bonds (distance) C4'-P energy: -21.304
bonds (distance) P-C4' energy: -22.652
flat angles C4'-P-C4' energy: -32.524
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -48.226
Dist. restrs. and SS energy: 0.637 (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: 4
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -537.588976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.588976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.799685 (E_RNA)
where:
Base-Base interactions energy: -391.879
where: short stacking energy: -157.704
Base-Backbone interact. energy: -0.008
local terms energy: -145.912559
where:
bonds (distance) C4'-P energy: -23.443
bonds (distance) P-C4' energy: -19.952
flat angles C4'-P-C4' energy: -33.921
flat angles P-C4'-P energy: -23.654
tors. eta vs tors. theta energy: -44.942
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: 7, replica: 1
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -530.529587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.529587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.056089 (E_RNA)
where:
Base-Base interactions energy: -380.257
where: short stacking energy: -150.593
Base-Backbone interact. energy: -0.003
local terms energy: -150.796816
where:
bonds (distance) C4'-P energy: -29.245
bonds (distance) P-C4' energy: -20.542
flat angles C4'-P-C4' energy: -33.273
flat angles P-C4'-P energy: -16.990
tors. eta vs tors. theta energy: -50.747
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: 8, replica: 3
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -507.682715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.682715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.266233 (E_RNA)
where:
Base-Base interactions energy: -376.487
where: short stacking energy: -149.473
Base-Backbone interact. energy: -0.591
local terms energy: -131.188156
where:
bonds (distance) C4'-P energy: -28.463
bonds (distance) P-C4' energy: -12.055
flat angles C4'-P-C4' energy: -22.360
flat angles P-C4'-P energy: -27.250
tors. eta vs tors. theta energy: -41.060
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: 9, replica: 6
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -445.969437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.969437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.678460 (E_RNA)
where:
Base-Base interactions energy: -318.876
where: short stacking energy: -122.832
Base-Backbone interact. energy: -0.478
local terms energy: -128.324826
where:
bonds (distance) C4'-P energy: -25.689
bonds (distance) P-C4' energy: -22.574
flat angles C4'-P-C4' energy: -30.191
flat angles P-C4'-P energy: -18.049
tors. eta vs tors. theta energy: -31.822
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: 10, replica: 8
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -502.361701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.361701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.430186 (E_RNA)
where:
Base-Base interactions energy: -377.358
where: short stacking energy: -148.551
Base-Backbone interact. energy: -0.009
local terms energy: -125.063482
where:
bonds (distance) C4'-P energy: -15.380
bonds (distance) P-C4' energy: -15.534
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -15.018
tors. eta vs tors. theta energy: -48.568
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: 1, replica: 9
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -567.274006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.274006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.654848 (E_RNA)
where:
Base-Base interactions energy: -413.626
where: short stacking energy: -162.210
Base-Backbone interact. energy: -0.020
local terms energy: -154.009076
where:
bonds (distance) C4'-P energy: -20.370
bonds (distance) P-C4' energy: -27.949
flat angles C4'-P-C4' energy: -33.730
flat angles P-C4'-P energy: -22.771
tors. eta vs tors. theta energy: -49.189
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: 2, replica: 10
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -561.645368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.645368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.752496 (E_RNA)
where:
Base-Base interactions energy: -395.546
where: short stacking energy: -150.001
Base-Backbone interact. energy: -0.067
local terms energy: -166.139406
where:
bonds (distance) C4'-P energy: -30.436
bonds (distance) P-C4' energy: -33.178
flat angles C4'-P-C4' energy: -32.813
flat angles P-C4'-P energy: -22.425
tors. eta vs tors. theta energy: -47.288
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: 5
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -560.361325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.361325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.895397 (E_RNA)
where:
Base-Base interactions energy: -409.358
where: short stacking energy: -165.456
Base-Backbone interact. energy: -0.035
local terms energy: -151.502307
where:
bonds (distance) C4'-P energy: -23.631
bonds (distance) P-C4' energy: -24.156
flat angles C4'-P-C4' energy: -30.898
flat angles P-C4'-P energy: -23.988
tors. eta vs tors. theta energy: -48.828
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -547.580867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.580867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.032710 (E_RNA)
where:
Base-Base interactions energy: -397.397
where: short stacking energy: -159.789
Base-Backbone interact. energy: -0.007
local terms energy: -150.628294
where:
bonds (distance) C4'-P energy: -23.921
bonds (distance) P-C4' energy: -24.793
flat angles C4'-P-C4' energy: -29.595
flat angles P-C4'-P energy: -21.165
tors. eta vs tors. theta energy: -51.155
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: 4
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -551.226971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.226971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.685253 (E_RNA)
where:
Base-Base interactions energy: -390.091
where: short stacking energy: -154.764
Base-Backbone interact. energy: -0.001
local terms energy: -161.593385
where:
bonds (distance) C4'-P energy: -28.807
bonds (distance) P-C4' energy: -29.695
flat angles C4'-P-C4' energy: -27.062
flat angles P-C4'-P energy: -28.293
tors. eta vs tors. theta energy: -47.737
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -538.101713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.101713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.349106 (E_RNA)
where:
Base-Base interactions energy: -396.135
where: short stacking energy: -158.502
Base-Backbone interact. energy: -0.003
local terms energy: -143.382750
where:
bonds (distance) C4'-P energy: -30.333
bonds (distance) P-C4' energy: -22.351
flat angles C4'-P-C4' energy: -28.350
flat angles P-C4'-P energy: -14.684
tors. eta vs tors. theta energy: -47.664
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -519.113901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.113901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.564135 (E_RNA)
where:
Base-Base interactions energy: -379.823
where: short stacking energy: -149.702
Base-Backbone interact. energy: -0.004
local terms energy: -139.737490
where:
bonds (distance) C4'-P energy: -19.808
bonds (distance) P-C4' energy: -28.553
flat angles C4'-P-C4' energy: -31.148
flat angles P-C4'-P energy: -16.167
tors. eta vs tors. theta energy: -44.061
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: 232
Temperature: 1.250000
Total energy: -527.220186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.220186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.524459 (E_RNA)
where:
Base-Base interactions energy: -380.674
where: short stacking energy: -152.479
Base-Backbone interact. energy: -0.014
local terms energy: -146.836642
where:
bonds (distance) C4'-P energy: -22.798
bonds (distance) P-C4' energy: -29.742
flat angles C4'-P-C4' energy: -30.866
flat angles P-C4'-P energy: -15.389
tors. eta vs tors. theta energy: -48.043
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: 8
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -509.827368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.827368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.800708 (E_RNA)
where:
Base-Base interactions energy: -369.344
where: short stacking energy: -145.217
Base-Backbone interact. energy: -0.633
local terms energy: -140.824139
where:
bonds (distance) C4'-P energy: -24.125
bonds (distance) P-C4' energy: -28.326
flat angles C4'-P-C4' energy: -25.597
flat angles P-C4'-P energy: -20.093
tors. eta vs tors. theta energy: -42.684
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -450.048087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.048087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.864438 (E_RNA)
where:
Base-Base interactions energy: -322.449
where: short stacking energy: -120.605
Base-Backbone interact. energy: 0.599
local terms energy: -132.014169
where:
bonds (distance) C4'-P energy: -21.014
bonds (distance) P-C4' energy: -27.553
flat angles C4'-P-C4' energy: -30.414
flat angles P-C4'-P energy: -19.624
tors. eta vs tors. theta energy: -33.409
Dist. restrs. and SS energy: 3.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -577.500970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.500970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.652987 (E_RNA)
where:
Base-Base interactions energy: -407.886
where: short stacking energy: -165.474
Base-Backbone interact. energy: -0.004
local terms energy: -169.763228
where:
bonds (distance) C4'-P energy: -32.229
bonds (distance) P-C4' energy: -32.397
flat angles C4'-P-C4' energy: -30.878
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -51.909
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -566.797804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.797804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.325142 (E_RNA)
where:
Base-Base interactions energy: -395.518
where: short stacking energy: -157.450
Base-Backbone interact. energy: -0.017
local terms energy: -171.790162
where:
bonds (distance) C4'-P energy: -29.165
bonds (distance) P-C4' energy: -34.321
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -25.069
tors. eta vs tors. theta energy: -50.393
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: 5
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -555.666022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.666022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.893763 (E_RNA)
where:
Base-Base interactions energy: -398.424
where: short stacking energy: -160.869
Base-Backbone interact. energy: -0.001
local terms energy: -158.390046
where:
bonds (distance) C4'-P energy: -34.817
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -26.505
flat angles P-C4'-P energy: -20.634
tors. eta vs tors. theta energy: -47.048
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -550.649503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.649503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.728264 (E_RNA)
where:
Base-Base interactions energy: -395.277
where: short stacking energy: -158.174
Base-Backbone interact. energy: -0.127
local terms energy: -156.324304
where:
bonds (distance) C4'-P energy: -26.545
bonds (distance) P-C4' energy: -29.280
flat angles C4'-P-C4' energy: -29.905
flat angles P-C4'-P energy: -22.748
tors. eta vs tors. theta energy: -47.846
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -550.182570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.182570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.408469 (E_RNA)
where:
Base-Base interactions energy: -400.390
where: short stacking energy: -164.683
Base-Backbone interact. energy: -0.021
local terms energy: -149.997941
where:
bonds (distance) C4'-P energy: -27.596
bonds (distance) P-C4' energy: -21.949
flat angles C4'-P-C4' energy: -31.024
flat angles P-C4'-P energy: -21.895
tors. eta vs tors. theta energy: -47.533
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -538.833601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.833601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.460778 (E_RNA)
where:
Base-Base interactions energy: -390.583
where: short stacking energy: -155.411
Base-Backbone interact. energy: -0.177
local terms energy: -148.700309
where:
bonds (distance) C4'-P energy: -22.613
bonds (distance) P-C4' energy: -24.246
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -25.369
tors. eta vs tors. theta energy: -47.869
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -523.666160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.666160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.158774 (E_RNA)
where:
Base-Base interactions energy: -382.384
where: short stacking energy: -152.732
Base-Backbone interact. energy: -0.145
local terms energy: -141.629994
where:
bonds (distance) C4'-P energy: -24.764
bonds (distance) P-C4' energy: -19.698
flat angles C4'-P-C4' energy: -31.120
flat angles P-C4'-P energy: -20.199
tors. eta vs tors. theta energy: -45.849
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: 8, replica: 8
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -516.809789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.809789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.168341 (E_RNA)
where:
Base-Base interactions energy: -379.384
where: short stacking energy: -149.332
Base-Backbone interact. energy: -0.174
local terms energy: -137.610619
where:
bonds (distance) C4'-P energy: -24.312
bonds (distance) P-C4' energy: -24.806
flat angles C4'-P-C4' energy: -27.431
flat angles P-C4'-P energy: -18.409
tors. eta vs tors. theta energy: -42.652
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: 9, replica: 1
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -496.875721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.875721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.767795 (E_RNA)
where:
Base-Base interactions energy: -359.653
where: short stacking energy: -142.103
Base-Backbone interact. energy: -0.158
local terms energy: -138.815189
where:
bonds (distance) C4'-P energy: -24.715
bonds (distance) P-C4' energy: -26.352
flat angles C4'-P-C4' energy: -23.057
flat angles P-C4'-P energy: -20.432
tors. eta vs tors. theta energy: -44.259
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -420.098457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.098457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.475056 (E_RNA)
where:
Base-Base interactions energy: -319.614
where: short stacking energy: -109.312
Base-Backbone interact. energy: -0.530
local terms energy: -100.330866
where:
bonds (distance) C4'-P energy: -11.546
bonds (distance) P-C4' energy: -19.282
flat angles C4'-P-C4' energy: -25.571
flat angles P-C4'-P energy: -16.396
tors. eta vs tors. theta energy: -27.536
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: 1, replica: 10
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -582.761818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.761818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.974362 (E_RNA)
where:
Base-Base interactions energy: -414.263
where: short stacking energy: -164.529
Base-Backbone interact. energy: -0.006
local terms energy: -168.706017
where:
bonds (distance) C4'-P energy: -30.159
bonds (distance) P-C4' energy: -30.323
flat angles C4'-P-C4' energy: -34.999
flat angles P-C4'-P energy: -23.562
tors. eta vs tors. theta energy: -49.664
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -574.736273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.736273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.935258 (E_RNA)
where:
Base-Base interactions energy: -410.178
where: short stacking energy: -160.956
Base-Backbone interact. energy: -0.001
local terms energy: -164.756009
where:
bonds (distance) C4'-P energy: -31.266
bonds (distance) P-C4' energy: -25.047
flat angles C4'-P-C4' energy: -31.128
flat angles P-C4'-P energy: -26.168
tors. eta vs tors. theta energy: -51.148
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -557.243517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.243517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.413387 (E_RNA)
where:
Base-Base interactions energy: -394.794
where: short stacking energy: -156.264
Base-Backbone interact. energy: -0.027
local terms energy: -162.592901
where:
bonds (distance) C4'-P energy: -25.409
bonds (distance) P-C4' energy: -27.044
flat angles C4'-P-C4' energy: -32.688
flat angles P-C4'-P energy: -26.130
tors. eta vs tors. theta energy: -51.321
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -554.233361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.233361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.395132 (E_RNA)
where:
Base-Base interactions energy: -407.342
where: short stacking energy: -164.106
Base-Backbone interact. energy: -0.004
local terms energy: -147.048622
where:
bonds (distance) C4'-P energy: -24.312
bonds (distance) P-C4' energy: -28.401
flat angles C4'-P-C4' energy: -29.002
flat angles P-C4'-P energy: -16.573
tors. eta vs tors. theta energy: -48.762
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: 2
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -547.400192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.400192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.736662 (E_RNA)
where:
Base-Base interactions energy: -397.213
where: short stacking energy: -157.183
Base-Backbone interact. energy: -0.101
local terms energy: -150.422032
where:
bonds (distance) C4'-P energy: -22.744
bonds (distance) P-C4' energy: -27.824
flat angles C4'-P-C4' energy: -30.676
flat angles P-C4'-P energy: -20.006
tors. eta vs tors. theta energy: -49.173
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: 7
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -533.301448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.301448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.824036 (E_RNA)
where:
Base-Base interactions energy: -391.359
where: short stacking energy: -161.950
Base-Backbone interact. energy: -0.002
local terms energy: -142.462689
where:
bonds (distance) C4'-P energy: -21.556
bonds (distance) P-C4' energy: -19.463
flat angles C4'-P-C4' energy: -33.160
flat angles P-C4'-P energy: -21.306
tors. eta vs tors. theta energy: -46.977
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: 7, replica: 3
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -534.501800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.501800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.797676 (E_RNA)
where:
Base-Base interactions energy: -384.825
where: short stacking energy: -150.712
Base-Backbone interact. energy: -0.006
local terms energy: -149.967281
where:
bonds (distance) C4'-P energy: -28.068
bonds (distance) P-C4' energy: -24.657
flat angles C4'-P-C4' energy: -23.839
flat angles P-C4'-P energy: -24.681
tors. eta vs tors. theta energy: -48.723
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -518.342089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.342089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.543715 (E_RNA)
where:
Base-Base interactions energy: -382.150
where: short stacking energy: -149.868
Base-Backbone interact. energy: -0.189
local terms energy: -136.204719
where:
bonds (distance) C4'-P energy: -21.481
bonds (distance) P-C4' energy: -20.650
flat angles C4'-P-C4' energy: -25.230
flat angles P-C4'-P energy: -24.860
tors. eta vs tors. theta energy: -43.984
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: 1
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -501.398891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.398891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.102501 (E_RNA)
where:
Base-Base interactions energy: -374.785
where: short stacking energy: -144.346
Base-Backbone interact. energy: -0.040
local terms energy: -127.277933
where:
bonds (distance) C4'-P energy: -20.220
bonds (distance) P-C4' energy: -23.196
flat angles C4'-P-C4' energy: -21.650
flat angles P-C4'-P energy: -16.658
tors. eta vs tors. theta energy: -45.554
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: 10, replica: 6
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -434.409647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.409647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.111775 (E_RNA)
where:
Base-Base interactions energy: -322.536
where: short stacking energy: -128.481
Base-Backbone interact. energy: -0.756
local terms energy: -117.819982
where:
bonds (distance) C4'-P energy: -23.783
bonds (distance) P-C4' energy: -15.328
flat angles C4'-P-C4' energy: -26.879
flat angles P-C4'-P energy: -19.231
tors. eta vs tors. theta energy: -32.599
Dist. restrs. and SS energy: 6.702 (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: 10
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -577.254243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.254243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.403280 (E_RNA)
where:
Base-Base interactions energy: -405.739
where: short stacking energy: -161.815
Base-Backbone interact. energy: -0.002
local terms energy: -171.662196
where:
bonds (distance) C4'-P energy: -27.885
bonds (distance) P-C4' energy: -36.150
flat angles C4'-P-C4' energy: -31.919
flat angles P-C4'-P energy: -26.885
tors. eta vs tors. theta energy: -48.822
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: 235
Temperature: 0.950000
Total energy: -564.551576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.551576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.950946 (E_RNA)
where:
Base-Base interactions energy: -404.741
where: short stacking energy: -164.023
Base-Backbone interact. energy: -0.006
local terms energy: -160.204639
where:
bonds (distance) C4'-P energy: -24.545
bonds (distance) P-C4' energy: -29.936
flat angles C4'-P-C4' energy: -32.481
flat angles P-C4'-P energy: -23.161
tors. eta vs tors. theta energy: -50.082
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: 9
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -551.631799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.631799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.964072 (E_RNA)
where:
Base-Base interactions energy: -405.534
where: short stacking energy: -161.576
Base-Backbone interact. energy: -0.004
local terms energy: -146.426481
where:
bonds (distance) C4'-P energy: -24.757
bonds (distance) P-C4' energy: -22.389
flat angles C4'-P-C4' energy: -30.026
flat angles P-C4'-P energy: -19.525
tors. eta vs tors. theta energy: -49.729
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: 4, replica: 2
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -555.775754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.775754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.111428 (E_RNA)
where:
Base-Base interactions energy: -405.552
where: short stacking energy: -163.133
Base-Backbone interact. energy: 0.232
local terms energy: -150.791187
where:
bonds (distance) C4'-P energy: -21.880
bonds (distance) P-C4' energy: -27.092
flat angles C4'-P-C4' energy: -31.377
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -49.473
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: 235
Temperature: 1.100000
Total energy: -537.994898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.994898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.636676 (E_RNA)
where:
Base-Base interactions energy: -390.378
where: short stacking energy: -155.524
Base-Backbone interact. energy: -0.002
local terms energy: -148.257050
where:
bonds (distance) C4'-P energy: -24.636
bonds (distance) P-C4' energy: -24.965
flat angles C4'-P-C4' energy: -26.973
flat angles P-C4'-P energy: -24.348
tors. eta vs tors. theta energy: -47.335
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -528.401978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.401978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.630581 (E_RNA)
where:
Base-Base interactions energy: -379.951
where: short stacking energy: -150.648
Base-Backbone interact. energy: 0.695
local terms energy: -149.374784
where:
bonds (distance) C4'-P energy: -30.188
bonds (distance) P-C4' energy: -24.560
flat angles C4'-P-C4' energy: -31.557
flat angles P-C4'-P energy: -16.888
tors. eta vs tors. theta energy: -46.181
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: 3
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -536.131688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.131688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.362115 (E_RNA)
where:
Base-Base interactions energy: -386.553
where: short stacking energy: -151.836
Base-Backbone interact. energy: -0.000
local terms energy: -149.809132
where:
bonds (distance) C4'-P energy: -17.359
bonds (distance) P-C4' energy: -28.137
flat angles C4'-P-C4' energy: -34.088
flat angles P-C4'-P energy: -24.445
tors. eta vs tors. theta energy: -45.781
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: 1
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -499.059619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.059619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.727911 (E_RNA)
where:
Base-Base interactions energy: -371.482
where: short stacking energy: -144.398
Base-Backbone interact. energy: -0.089
local terms energy: -128.406200
where:
bonds (distance) C4'-P energy: -10.743
bonds (distance) P-C4' energy: -24.750
flat angles C4'-P-C4' energy: -27.147
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -43.950
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -510.357413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.357413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.877390 (E_RNA)
where:
Base-Base interactions energy: -380.073
where: short stacking energy: -143.920
Base-Backbone interact. energy: -0.049
local terms energy: -130.755472
where:
bonds (distance) C4'-P energy: -16.053
bonds (distance) P-C4' energy: -21.944
flat angles C4'-P-C4' energy: -29.212
flat angles P-C4'-P energy: -16.614
tors. eta vs tors. theta energy: -46.932
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -440.716945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.716945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.785697 (E_RNA)
where:
Base-Base interactions energy: -329.471
where: short stacking energy: -120.397
Base-Backbone interact. energy: 2.342
local terms energy: -114.656713
where:
bonds (distance) C4'-P energy: -12.736
bonds (distance) P-C4' energy: -22.898
flat angles C4'-P-C4' energy: -24.266
flat angles P-C4'-P energy: -21.418
tors. eta vs tors. theta energy: -33.338
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -577.008363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.008363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.391781 (E_RNA)
where:
Base-Base interactions energy: -413.140
where: short stacking energy: -166.395
Base-Backbone interact. energy: -0.000
local terms energy: -167.502537
where:
bonds (distance) C4'-P energy: -29.038
bonds (distance) P-C4' energy: -27.337
flat angles C4'-P-C4' energy: -34.048
flat angles P-C4'-P energy: -27.377
tors. eta vs tors. theta energy: -49.702
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.251 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -573.427749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.427749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.625893 (E_RNA)
where:
Base-Base interactions energy: -411.155
where: short stacking energy: -165.158
Base-Backbone interact. energy: -0.161
local terms energy: -162.310102
where:
bonds (distance) C4'-P energy: -28.595
bonds (distance) P-C4' energy: -28.011
flat angles C4'-P-C4' energy: -34.470
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -48.194
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -557.885324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.885324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.224255 (E_RNA)
where:
Base-Base interactions energy: -401.754
where: short stacking energy: -165.453
Base-Backbone interact. energy: -0.005
local terms energy: -156.464904
where:
bonds (distance) C4'-P energy: -25.282
bonds (distance) P-C4' energy: -29.409
flat angles C4'-P-C4' energy: -33.297
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -48.174
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -552.257058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.257058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.807379 (E_RNA)
where:
Base-Base interactions energy: -405.603
where: short stacking energy: -159.297
Base-Backbone interact. energy: -0.001
local terms energy: -147.203828
where:
bonds (distance) C4'-P energy: -23.801
bonds (distance) P-C4' energy: -24.900
flat angles C4'-P-C4' energy: -28.577
flat angles P-C4'-P energy: -21.477
tors. eta vs tors. theta energy: -48.449
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -526.407117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.407117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.645175 (E_RNA)
where:
Base-Base interactions energy: -382.156
where: short stacking energy: -147.795
Base-Backbone interact. energy: 3.246
local terms energy: -147.735302
where:
bonds (distance) C4'-P energy: -24.169
bonds (distance) P-C4' energy: -23.895
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -24.141
tors. eta vs tors. theta energy: -44.183
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: 4
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -531.267065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.267065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.507773 (E_RNA)
where:
Base-Base interactions energy: -379.067
where: short stacking energy: -150.967
Base-Backbone interact. energy: -0.282
local terms energy: -152.158228
where:
bonds (distance) C4'-P energy: -25.709
bonds (distance) P-C4' energy: -28.069
flat angles C4'-P-C4' energy: -29.014
flat angles P-C4'-P energy: -22.450
tors. eta vs tors. theta energy: -46.917
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: 1
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -497.170372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.170372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.573716 (E_RNA)
where:
Base-Base interactions energy: -365.927
where: short stacking energy: -147.065
Base-Backbone interact. energy: -0.341
local terms energy: -132.670394
where:
bonds (distance) C4'-P energy: -24.611
bonds (distance) P-C4' energy: -20.387
flat angles C4'-P-C4' energy: -28.407
flat angles P-C4'-P energy: -14.531
tors. eta vs tors. theta energy: -44.734
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -502.489401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.489401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.338029 (E_RNA)
where:
Base-Base interactions energy: -373.675
where: short stacking energy: -150.621
Base-Backbone interact. energy: -0.002
local terms energy: -129.661210
where:
bonds (distance) C4'-P energy: -20.945
bonds (distance) P-C4' energy: -11.974
flat angles C4'-P-C4' energy: -31.150
flat angles P-C4'-P energy: -23.925
tors. eta vs tors. theta energy: -41.667
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -525.478234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.478234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.940697 (E_RNA)
where:
Base-Base interactions energy: -376.153
where: short stacking energy: -146.810
Base-Backbone interact. energy: -0.184
local terms energy: -149.603900
where:
bonds (distance) C4'-P energy: -31.626
bonds (distance) P-C4' energy: -25.558
flat angles C4'-P-C4' energy: -28.087
flat angles P-C4'-P energy: -19.874
tors. eta vs tors. theta energy: -44.458
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: 6
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -437.734903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.734903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.580634 (E_RNA)
where:
Base-Base interactions energy: -326.043
where: short stacking energy: -126.944
Base-Backbone interact. energy: 1.850
local terms energy: -115.387582
where:
bonds (distance) C4'-P energy: -12.902
bonds (distance) P-C4' energy: -20.608
flat angles C4'-P-C4' energy: -25.001
flat angles P-C4'-P energy: -18.778
tors. eta vs tors. theta energy: -38.097
Dist. restrs. and SS energy: 1.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -576.166376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.166376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.216569 (E_RNA)
where:
Base-Base interactions energy: -409.967
where: short stacking energy: -157.213
Base-Backbone interact. energy: -0.005
local terms energy: -166.244563
where:
bonds (distance) C4'-P energy: -29.840
bonds (distance) P-C4' energy: -27.294
flat angles C4'-P-C4' energy: -36.521
flat angles P-C4'-P energy: -26.164
tors. eta vs tors. theta energy: -46.425
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: 2
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -563.809868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.809868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.983406 (E_RNA)
where:
Base-Base interactions energy: -405.063
where: short stacking energy: -155.986
Base-Backbone interact. energy: -0.011
local terms energy: -158.908875
where:
bonds (distance) C4'-P energy: -25.544
bonds (distance) P-C4' energy: -32.338
flat angles C4'-P-C4' energy: -27.719
flat angles P-C4'-P energy: -26.276
tors. eta vs tors. theta energy: -47.031
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: 10
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -566.433698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.433698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.454029 (E_RNA)
where:
Base-Base interactions energy: -401.660
where: short stacking energy: -155.255
Base-Backbone interact. energy: -0.122
local terms energy: -164.671461
where:
bonds (distance) C4'-P energy: -26.897
bonds (distance) P-C4' energy: -31.810
flat angles C4'-P-C4' energy: -33.246
flat angles P-C4'-P energy: -23.768
tors. eta vs tors. theta energy: -48.951
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: 4, replica: 7
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -542.132208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.132208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.645191 (E_RNA)
where:
Base-Base interactions energy: -399.143
where: short stacking energy: -156.321
Base-Backbone interact. energy: -0.133
local terms energy: -143.430507
where:
bonds (distance) C4'-P energy: -24.057
bonds (distance) P-C4' energy: -26.091
flat angles C4'-P-C4' energy: -25.884
flat angles P-C4'-P energy: -20.918
tors. eta vs tors. theta energy: -46.480
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -535.340315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.340315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.602532 (E_RNA)
where:
Base-Base interactions energy: -388.662
where: short stacking energy: -151.255
Base-Backbone interact. energy: -0.065
local terms energy: -146.875693
where:
bonds (distance) C4'-P energy: -21.173
bonds (distance) P-C4' energy: -24.716
flat angles C4'-P-C4' energy: -33.509
flat angles P-C4'-P energy: -22.877
tors. eta vs tors. theta energy: -44.600
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -537.712793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.712793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.044968 (E_RNA)
where:
Base-Base interactions energy: -386.647
where: short stacking energy: -151.812
Base-Backbone interact. energy: -0.062
local terms energy: -151.336709
where:
bonds (distance) C4'-P energy: -23.727
bonds (distance) P-C4' energy: -19.509
flat angles C4'-P-C4' energy: -34.927
flat angles P-C4'-P energy: -24.489
tors. eta vs tors. theta energy: -48.686
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -499.336369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.336369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.163062 (E_RNA)
where:
Base-Base interactions energy: -364.600
where: short stacking energy: -143.294
Base-Backbone interact. energy: -0.346
local terms energy: -135.728961
where:
bonds (distance) C4'-P energy: -22.666
bonds (distance) P-C4' energy: -21.916
flat angles C4'-P-C4' energy: -32.640
flat angles P-C4'-P energy: -17.485
tors. eta vs tors. theta energy: -41.022
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -526.790616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.790616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.527468 (E_RNA)
where:
Base-Base interactions energy: -385.474
where: short stacking energy: -149.064
Base-Backbone interact. energy: -0.014
local terms energy: -142.039919
where:
bonds (distance) C4'-P energy: -26.168
bonds (distance) P-C4' energy: -19.951
flat angles C4'-P-C4' energy: -26.472
flat angles P-C4'-P energy: -22.793
tors. eta vs tors. theta energy: -46.657
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -511.863612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.863612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.978722 (E_RNA)
where:
Base-Base interactions energy: -380.117
where: short stacking energy: -146.651
Base-Backbone interact. energy: -0.013
local terms energy: -131.848719
where:
bonds (distance) C4'-P energy: -14.677
bonds (distance) P-C4' energy: -22.512
flat angles C4'-P-C4' energy: -28.237
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -43.423
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: 10, replica: 6
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -438.231695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.231695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.478333 (E_RNA)
where:
Base-Base interactions energy: -317.047
where: short stacking energy: -128.080
Base-Backbone interact. energy: 0.928
local terms energy: -128.359863
where:
bonds (distance) C4'-P energy: -26.016
bonds (distance) P-C4' energy: -20.898
flat angles C4'-P-C4' energy: -28.725
flat angles P-C4'-P energy: -15.178
tors. eta vs tors. theta energy: -37.543
Dist. restrs. and SS energy: 6.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -582.716832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.716832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.163670 (E_RNA)
where:
Base-Base interactions energy: -417.667
where: short stacking energy: -169.373
Base-Backbone interact. energy: -0.002
local terms energy: -165.494572
where:
bonds (distance) C4'-P energy: -25.228
bonds (distance) P-C4' energy: -34.496
flat angles C4'-P-C4' energy: -33.847
flat angles P-C4'-P energy: -23.162
tors. eta vs tors. theta energy: -48.761
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: 2, replica: 5
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -570.271368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.271368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.383261 (E_RNA)
where:
Base-Base interactions energy: -416.372
where: short stacking energy: -162.225
Base-Backbone interact. energy: -0.057
local terms energy: -153.954448
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -27.356
flat angles C4'-P-C4' energy: -36.386
flat angles P-C4'-P energy: -18.507
tors. eta vs tors. theta energy: -47.661
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -542.898678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.898678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.062860 (E_RNA)
where:
Base-Base interactions energy: -392.537
where: short stacking energy: -155.114
Base-Backbone interact. energy: -0.017
local terms energy: -150.508735
where:
bonds (distance) C4'-P energy: -27.538
bonds (distance) P-C4' energy: -25.693
flat angles C4'-P-C4' energy: -29.235
flat angles P-C4'-P energy: -21.089
tors. eta vs tors. theta energy: -46.953
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: 10
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -554.014341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.014341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.101901 (E_RNA)
where:
Base-Base interactions energy: -401.902
where: short stacking energy: -152.437
Base-Backbone interact. energy: -0.300
local terms energy: -152.488421
where:
bonds (distance) C4'-P energy: -28.569
bonds (distance) P-C4' energy: -23.834
flat angles C4'-P-C4' energy: -29.653
flat angles P-C4'-P energy: -22.963
tors. eta vs tors. theta energy: -47.470
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -536.068382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.068382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.561151 (E_RNA)
where:
Base-Base interactions energy: -396.127
where: short stacking energy: -154.730
Base-Backbone interact. energy: -0.687
local terms energy: -139.747137
where:
bonds (distance) C4'-P energy: -22.876
bonds (distance) P-C4' energy: -24.312
flat angles C4'-P-C4' energy: -26.022
flat angles P-C4'-P energy: -21.663
tors. eta vs tors. theta energy: -44.874
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: 6, replica: 9
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -537.899800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.899800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.786020 (E_RNA)
where:
Base-Base interactions energy: -387.025
where: short stacking energy: -153.366
Base-Backbone interact. energy: -0.001
local terms energy: -151.760361
where:
bonds (distance) C4'-P energy: -20.401
bonds (distance) P-C4' energy: -28.420
flat angles C4'-P-C4' energy: -29.970
flat angles P-C4'-P energy: -27.620
tors. eta vs tors. theta energy: -45.350
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: 238
Temperature: 1.200000
Total energy: -524.747953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.747953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.973824 (E_RNA)
where:
Base-Base interactions energy: -377.183
where: short stacking energy: -153.984
Base-Backbone interact. energy: -0.088
local terms energy: -147.703487
where:
bonds (distance) C4'-P energy: -22.675
bonds (distance) P-C4' energy: -27.359
flat angles C4'-P-C4' energy: -28.232
flat angles P-C4'-P energy: -20.435
tors. eta vs tors. theta energy: -49.002
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: 1
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -499.610676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.610676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.046748 (E_RNA)
where:
Base-Base interactions energy: -365.348
where: short stacking energy: -139.034
Base-Backbone interact. energy: -0.186
local terms energy: -134.983578
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -25.682
flat angles C4'-P-C4' energy: -30.842
flat angles P-C4'-P energy: -14.915
tors. eta vs tors. theta energy: -42.592
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -506.403976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.403976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.185925 (E_RNA)
where:
Base-Base interactions energy: -379.359
where: short stacking energy: -144.380
Base-Backbone interact. energy: -0.383
local terms energy: -127.443375
where:
bonds (distance) C4'-P energy: -24.049
bonds (distance) P-C4' energy: -18.077
flat angles C4'-P-C4' energy: -24.197
flat angles P-C4'-P energy: -15.719
tors. eta vs tors. theta energy: -45.402
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -443.391094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.391094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.871764 (E_RNA)
where:
Base-Base interactions energy: -312.000
where: short stacking energy: -110.277
Base-Backbone interact. energy: 1.912
local terms energy: -134.783190
where:
bonds (distance) C4'-P energy: -23.823
bonds (distance) P-C4' energy: -27.563
flat angles C4'-P-C4' energy: -24.661
flat angles P-C4'-P energy: -23.059
tors. eta vs tors. theta energy: -35.676
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: 1, replica: 2
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -573.321825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.321825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.394072 (E_RNA)
where:
Base-Base interactions energy: -406.820
where: short stacking energy: -164.199
Base-Backbone interact. energy: -0.002
local terms energy: -166.571885
where:
bonds (distance) C4'-P energy: -28.422
bonds (distance) P-C4' energy: -32.627
flat angles C4'-P-C4' energy: -27.971
flat angles P-C4'-P energy: -26.359
tors. eta vs tors. theta energy: -51.192
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: 2, replica: 5
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -583.476298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.476298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.740443 (E_RNA)
where:
Base-Base interactions energy: -413.845
where: short stacking energy: -163.598
Base-Backbone interact. energy: -0.001
local terms energy: -169.894747
where:
bonds (distance) C4'-P energy: -29.498
bonds (distance) P-C4' energy: -29.748
flat angles C4'-P-C4' energy: -31.825
flat angles P-C4'-P energy: -26.824
tors. eta vs tors. theta energy: -52.000
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -555.535970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.535970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.627800 (E_RNA)
where:
Base-Base interactions energy: -400.847
where: short stacking energy: -157.736
Base-Backbone interact. energy: 3.582
local terms energy: -158.363076
where:
bonds (distance) C4'-P energy: -25.052
bonds (distance) P-C4' energy: -31.489
flat angles C4'-P-C4' energy: -26.328
flat angles P-C4'-P energy: -24.824
tors. eta vs tors. theta energy: -50.671
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: 4, replica: 4
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -555.899820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.899820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.145301 (E_RNA)
where:
Base-Base interactions energy: -401.197
where: short stacking energy: -161.581
Base-Backbone interact. energy: -0.172
local terms energy: -154.776750
where:
bonds (distance) C4'-P energy: -24.004
bonds (distance) P-C4' energy: -31.425
flat angles C4'-P-C4' energy: -31.787
flat angles P-C4'-P energy: -21.259
tors. eta vs tors. theta energy: -46.302
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: 10
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -555.027964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.027964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.507815 (E_RNA)
where:
Base-Base interactions energy: -398.208
where: short stacking energy: -151.109
Base-Backbone interact. energy: -0.002
local terms energy: -157.297630
where:
bonds (distance) C4'-P energy: -24.488
bonds (distance) P-C4' energy: -28.109
flat angles C4'-P-C4' energy: -30.426
flat angles P-C4'-P energy: -24.435
tors. eta vs tors. theta energy: -49.839
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -531.754207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.754207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.156853 (E_RNA)
where:
Base-Base interactions energy: -373.023
where: short stacking energy: -147.828
Base-Backbone interact. energy: -0.001
local terms energy: -159.132952
where:
bonds (distance) C4'-P energy: -22.942
bonds (distance) P-C4' energy: -28.792
flat angles C4'-P-C4' energy: -34.399
flat angles P-C4'-P energy: -25.754
tors. eta vs tors. theta energy: -47.246
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -521.571658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.571658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.808138 (E_RNA)
where:
Base-Base interactions energy: -371.770
where: short stacking energy: -145.855
Base-Backbone interact. energy: -0.098
local terms energy: -149.940327
where:
bonds (distance) C4'-P energy: -25.256
bonds (distance) P-C4' energy: -27.636
flat angles C4'-P-C4' energy: -29.243
flat angles P-C4'-P energy: -22.193
tors. eta vs tors. theta energy: -45.612
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -523.785499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.785499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.965762 (E_RNA)
where:
Base-Base interactions energy: -386.522
where: short stacking energy: -149.986
Base-Backbone interact. energy: -0.005
local terms energy: -137.439630
where:
bonds (distance) C4'-P energy: -27.398
bonds (distance) P-C4' energy: -20.134
flat angles C4'-P-C4' energy: -29.075
flat angles P-C4'-P energy: -16.774
tors. eta vs tors. theta energy: -44.058
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: 9, replica: 1
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -486.705046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.705046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.894564 (E_RNA)
where:
Base-Base interactions energy: -357.730
where: short stacking energy: -135.228
Base-Backbone interact. energy: -0.158
local terms energy: -129.006539
where:
bonds (distance) C4'-P energy: -17.627
bonds (distance) P-C4' energy: -22.655
flat angles C4'-P-C4' energy: -29.467
flat angles P-C4'-P energy: -18.389
tors. eta vs tors. theta energy: -40.868
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: 6
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -480.875650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.875650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.324536 (E_RNA)
where:
Base-Base interactions energy: -349.276
where: short stacking energy: -135.668
Base-Backbone interact. energy: 0.479
local terms energy: -132.528005
where:
bonds (distance) C4'-P energy: -16.538
bonds (distance) P-C4' energy: -23.018
flat angles C4'-P-C4' energy: -32.052
flat angles P-C4'-P energy: -23.266
tors. eta vs tors. theta energy: -37.654
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: 1, replica: 2
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -582.020894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.020894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.046067 (E_RNA)
where:
Base-Base interactions energy: -413.385
where: short stacking energy: -164.182
Base-Backbone interact. energy: -0.033
local terms energy: -169.863231
where:
bonds (distance) C4'-P energy: -28.118
bonds (distance) P-C4' energy: -33.894
flat angles C4'-P-C4' energy: -34.317
flat angles P-C4'-P energy: -23.107
tors. eta vs tors. theta energy: -50.428
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -560.677156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.677156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.857581 (E_RNA)
where:
Base-Base interactions energy: -402.345
where: short stacking energy: -166.203
Base-Backbone interact. energy: -0.001
local terms energy: -158.511610
where:
bonds (distance) C4'-P energy: -24.924
bonds (distance) P-C4' energy: -28.542
flat angles C4'-P-C4' energy: -33.199
flat angles P-C4'-P energy: -23.779
tors. eta vs tors. theta energy: -48.068
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: 4
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -556.222149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.222149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.724477 (E_RNA)
where:
Base-Base interactions energy: -404.777
where: short stacking energy: -160.441
Base-Backbone interact. energy: -0.003
local terms energy: -151.944050
where:
bonds (distance) C4'-P energy: -25.945
bonds (distance) P-C4' energy: -21.592
flat angles C4'-P-C4' energy: -31.906
flat angles P-C4'-P energy: -22.316
tors. eta vs tors. theta energy: -50.187
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -553.291563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.291563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.447218 (E_RNA)
where:
Base-Base interactions energy: -395.228
where: short stacking energy: -156.306
Base-Backbone interact. energy: -0.002
local terms energy: -158.891372
where:
bonds (distance) C4'-P energy: -22.044
bonds (distance) P-C4' energy: -29.718
flat angles C4'-P-C4' energy: -32.868
flat angles P-C4'-P energy: -25.666
tors. eta vs tors. theta energy: -48.595
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -519.704912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.704912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.034636 (E_RNA)
where:
Base-Base interactions energy: -381.440
where: short stacking energy: -140.227
Base-Backbone interact. energy: -0.916
local terms energy: -137.679391
where:
bonds (distance) C4'-P energy: -24.413
bonds (distance) P-C4' energy: -27.059
flat angles C4'-P-C4' energy: -28.828
flat angles P-C4'-P energy: -15.228
tors. eta vs tors. theta energy: -42.152
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -537.842264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.842264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.076808 (E_RNA)
where:
Base-Base interactions energy: -398.210
where: short stacking energy: -154.941
Base-Backbone interact. energy: -0.240
local terms energy: -139.626949
where:
bonds (distance) C4'-P energy: -20.980
bonds (distance) P-C4' energy: -27.067
flat angles C4'-P-C4' energy: -31.342
flat angles P-C4'-P energy: -17.035
tors. eta vs tors. theta energy: -43.204
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -535.226311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.226311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.785949 (E_RNA)
where:
Base-Base interactions energy: -386.695
where: short stacking energy: -148.627
Base-Backbone interact. energy: -0.318
local terms energy: -148.772528
where:
bonds (distance) C4'-P energy: -26.258
bonds (distance) P-C4' energy: -26.439
flat angles C4'-P-C4' energy: -28.171
flat angles P-C4'-P energy: -22.332
tors. eta vs tors. theta energy: -45.572
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -514.052899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.052899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.819580 (E_RNA)
where:
Base-Base interactions energy: -376.190
where: short stacking energy: -144.138
Base-Backbone interact. energy: -0.295
local terms energy: -138.759115
where:
bonds (distance) C4'-P energy: -18.055
bonds (distance) P-C4' energy: -27.818
flat angles C4'-P-C4' energy: -26.702
flat angles P-C4'-P energy: -22.018
tors. eta vs tors. theta energy: -44.167
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -511.549534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.549534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.859236 (E_RNA)
where:
Base-Base interactions energy: -363.488
where: short stacking energy: -143.839
Base-Backbone interact. energy: -0.162
local terms energy: -148.682866
where:
bonds (distance) C4'-P energy: -28.422
bonds (distance) P-C4' energy: -16.857
flat angles C4'-P-C4' energy: -32.060
flat angles P-C4'-P energy: -22.714
tors. eta vs tors. theta energy: -48.630
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -466.561055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.561055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.321061 (E_RNA)
where:
Base-Base interactions energy: -341.969
where: short stacking energy: -124.980
Base-Backbone interact. energy: 0.147
local terms energy: -125.498484
where:
bonds (distance) C4'-P energy: -23.066
bonds (distance) P-C4' energy: -25.043
flat angles C4'-P-C4' energy: -25.302
flat angles P-C4'-P energy: -14.080
tors. eta vs tors. theta energy: -38.007
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: 2
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -585.456104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.456104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.818441 (E_RNA)
where:
Base-Base interactions energy: -416.383
where: short stacking energy: -161.032
Base-Backbone interact. energy: -0.002
local terms energy: -169.433471
where:
bonds (distance) C4'-P energy: -25.947
bonds (distance) P-C4' energy: -32.127
flat angles C4'-P-C4' energy: -35.354
flat angles P-C4'-P energy: -26.881
tors. eta vs tors. theta energy: -49.124
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: 5
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -565.615854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.615854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.106587 (E_RNA)
where:
Base-Base interactions energy: -407.880
where: short stacking energy: -165.799
Base-Backbone interact. energy: -0.006
local terms energy: -158.246676
where:
bonds (distance) C4'-P energy: -26.921
bonds (distance) P-C4' energy: -23.390
flat angles C4'-P-C4' energy: -30.584
flat angles P-C4'-P energy: -25.968
tors. eta vs tors. theta energy: -51.383
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -563.383855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.383855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.456608 (E_RNA)
where:
Base-Base interactions energy: -409.811
where: short stacking energy: -165.929
Base-Backbone interact. energy: -0.004
local terms energy: -153.641334
where:
bonds (distance) C4'-P energy: -23.620
bonds (distance) P-C4' energy: -28.412
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -22.397
tors. eta vs tors. theta energy: -49.626
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: 4, replica: 8
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -544.635487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.635487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.838458 (E_RNA)
where:
Base-Base interactions energy: -396.834
where: short stacking energy: -154.003
Base-Backbone interact. energy: -0.184
local terms energy: -147.819769
where:
bonds (distance) C4'-P energy: -24.799
bonds (distance) P-C4' energy: -21.541
flat angles C4'-P-C4' energy: -30.693
flat angles P-C4'-P energy: -22.720
tors. eta vs tors. theta energy: -48.066
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -529.973264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.973264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.126500 (E_RNA)
where:
Base-Base interactions energy: -394.056
where: short stacking energy: -151.736
Base-Backbone interact. energy: -0.576
local terms energy: -135.744687
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -21.008
flat angles C4'-P-C4' energy: -28.436
flat angles P-C4'-P energy: -17.713
tors. eta vs tors. theta energy: -44.605
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -532.033565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.033565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.670126 (E_RNA)
where:
Base-Base interactions energy: -391.963
where: short stacking energy: -153.278
Base-Backbone interact. energy: -0.023
local terms energy: -140.683543
where:
bonds (distance) C4'-P energy: -22.443
bonds (distance) P-C4' energy: -18.845
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -22.411
tors. eta vs tors. theta energy: -46.053
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -533.505986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.505986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.852570 (E_RNA)
where:
Base-Base interactions energy: -387.849
where: short stacking energy: -157.110
Base-Backbone interact. energy: -0.017
local terms energy: -146.708980
where:
bonds (distance) C4'-P energy: -26.148
bonds (distance) P-C4' energy: -28.170
flat angles C4'-P-C4' energy: -29.454
flat angles P-C4'-P energy: -14.984
tors. eta vs tors. theta energy: -47.953
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -513.273712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.273712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.686138 (E_RNA)
where:
Base-Base interactions energy: -379.695
where: short stacking energy: -148.288
Base-Backbone interact. energy: -0.240
local terms energy: -133.750971
where:
bonds (distance) C4'-P energy: -25.109
bonds (distance) P-C4' energy: -21.390
flat angles C4'-P-C4' energy: -22.841
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -43.750
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: 9, replica: 9
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -499.478714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.478714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.847245 (E_RNA)
where:
Base-Base interactions energy: -373.852
where: short stacking energy: -141.902
Base-Backbone interact. energy: -0.368
local terms energy: -125.628014
where:
bonds (distance) C4'-P energy: -17.940
bonds (distance) P-C4' energy: -18.002
flat angles C4'-P-C4' energy: -26.204
flat angles P-C4'-P energy: -20.404
tors. eta vs tors. theta energy: -43.078
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: 10, replica: 6
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -444.018309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.018309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.336644 (E_RNA)
where:
Base-Base interactions energy: -320.058
where: short stacking energy: -118.213
Base-Backbone interact. energy: -0.616
local terms energy: -124.662829
where:
bonds (distance) C4'-P energy: -24.576
bonds (distance) P-C4' energy: -32.057
flat angles C4'-P-C4' energy: -21.027
flat angles P-C4'-P energy: -15.581
tors. eta vs tors. theta energy: -31.423
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: 1, replica: 5
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -569.276459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.276459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.862513 (E_RNA)
where:
Base-Base interactions energy: -402.447
where: short stacking energy: -161.649
Base-Backbone interact. energy: -0.001
local terms energy: -167.424736
where:
bonds (distance) C4'-P energy: -30.470
bonds (distance) P-C4' energy: -30.928
flat angles C4'-P-C4' energy: -30.899
flat angles P-C4'-P energy: -27.343
tors. eta vs tors. theta energy: -47.785
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -568.550684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.550684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.603453 (E_RNA)
where:
Base-Base interactions energy: -408.368
where: short stacking energy: -162.404
Base-Backbone interact. energy: -0.003
local terms energy: -160.232900
where:
bonds (distance) C4'-P energy: -23.974
bonds (distance) P-C4' energy: -30.505
flat angles C4'-P-C4' energy: -32.636
flat angles P-C4'-P energy: -24.047
tors. eta vs tors. theta energy: -49.070
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: 4
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -562.242686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.242686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.387304 (E_RNA)
where:
Base-Base interactions energy: -399.136
where: short stacking energy: -163.633
Base-Backbone interact. energy: -0.004
local terms energy: -163.247742
where:
bonds (distance) C4'-P energy: -28.942
bonds (distance) P-C4' energy: -28.694
flat angles C4'-P-C4' energy: -32.190
flat angles P-C4'-P energy: -21.096
tors. eta vs tors. theta energy: -52.325
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: 8
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -550.587600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.587600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.912520 (E_RNA)
where:
Base-Base interactions energy: -400.203
where: short stacking energy: -156.559
Base-Backbone interact. energy: -0.041
local terms energy: -150.668340
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -26.150
flat angles C4'-P-C4' energy: -32.343
flat angles P-C4'-P energy: -18.236
tors. eta vs tors. theta energy: -47.204
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: 5, replica: 3
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -539.364140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.364140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.496554 (E_RNA)
where:
Base-Base interactions energy: -394.228
where: short stacking energy: -149.578
Base-Backbone interact. energy: -0.160
local terms energy: -145.107949
where:
bonds (distance) C4'-P energy: -29.747
bonds (distance) P-C4' energy: -23.992
flat angles C4'-P-C4' energy: -27.821
flat angles P-C4'-P energy: -17.619
tors. eta vs tors. theta energy: -45.929
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: 7
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -540.568469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.568469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.777116 (E_RNA)
where:
Base-Base interactions energy: -385.832
where: short stacking energy: -150.023
Base-Backbone interact. energy: -0.672
local terms energy: -154.273165
where:
bonds (distance) C4'-P energy: -27.062
bonds (distance) P-C4' energy: -24.546
flat angles C4'-P-C4' energy: -30.918
flat angles P-C4'-P energy: -23.479
tors. eta vs tors. theta energy: -48.268
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: 7, replica: 1
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -516.741031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.741031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.122790 (E_RNA)
where:
Base-Base interactions energy: -368.313
where: short stacking energy: -141.095
Base-Backbone interact. energy: -0.025
local terms energy: -148.784865
where:
bonds (distance) C4'-P energy: -27.927
bonds (distance) P-C4' energy: -25.595
flat angles C4'-P-C4' energy: -30.649
flat angles P-C4'-P energy: -21.188
tors. eta vs tors. theta energy: -43.426
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: 242
Temperature: 1.250000
Total energy: -546.325783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.325783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.001676 (E_RNA)
where:
Base-Base interactions energy: -385.313
where: short stacking energy: -155.558
Base-Backbone interact. energy: -0.632
local terms energy: -161.718854
where:
bonds (distance) C4'-P energy: -28.886
bonds (distance) P-C4' energy: -28.678
flat angles C4'-P-C4' energy: -31.294
flat angles P-C4'-P energy: -26.103
tors. eta vs tors. theta energy: -46.758
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -490.872494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.872494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.914574 (E_RNA)
where:
Base-Base interactions energy: -358.608
where: short stacking energy: -139.415
Base-Backbone interact. energy: -0.018
local terms energy: -133.287881
where:
bonds (distance) C4'-P energy: -23.033
bonds (distance) P-C4' energy: -20.803
flat angles C4'-P-C4' energy: -26.710
flat angles P-C4'-P energy: -16.261
tors. eta vs tors. theta energy: -46.481
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: 242
Temperature: 1.350000
Total energy: -440.515985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.515985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.316477 (E_RNA)
where:
Base-Base interactions energy: -313.739
where: short stacking energy: -117.777
Base-Backbone interact. energy: -0.149
local terms energy: -127.428451
where:
bonds (distance) C4'-P energy: -24.513
bonds (distance) P-C4' energy: -26.507
flat angles C4'-P-C4' energy: -27.975
flat angles P-C4'-P energy: -17.592
tors. eta vs tors. theta energy: -30.841
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -568.154029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.154029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.296637 (E_RNA)
where:
Base-Base interactions energy: -410.002
where: short stacking energy: -158.702
Base-Backbone interact. energy: -0.125
local terms energy: -158.169150
where:
bonds (distance) C4'-P energy: -27.164
bonds (distance) P-C4' energy: -29.498
flat angles C4'-P-C4' energy: -31.009
flat angles P-C4'-P energy: -22.505
tors. eta vs tors. theta energy: -47.993
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -569.591147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.591147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.134944 (E_RNA)
where:
Base-Base interactions energy: -409.666
where: short stacking energy: -167.962
Base-Backbone interact. energy: -0.411
local terms energy: -160.057733
where:
bonds (distance) C4'-P energy: -26.073
bonds (distance) P-C4' energy: -25.151
flat angles C4'-P-C4' energy: -32.815
flat angles P-C4'-P energy: -26.538
tors. eta vs tors. theta energy: -49.481
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -556.345945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.345945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.027669 (E_RNA)
where:
Base-Base interactions energy: -402.658
where: short stacking energy: -161.414
Base-Backbone interact. energy: -0.003
local terms energy: -154.366494
where:
bonds (distance) C4'-P energy: -28.062
bonds (distance) P-C4' energy: -29.546
flat angles C4'-P-C4' energy: -28.059
flat angles P-C4'-P energy: -23.060
tors. eta vs tors. theta energy: -45.640
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -538.332015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.332015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.602987 (E_RNA)
where:
Base-Base interactions energy: -390.144
where: short stacking energy: -149.139
Base-Backbone interact. energy: -0.062
local terms energy: -148.397793
where:
bonds (distance) C4'-P energy: -25.736
bonds (distance) P-C4' energy: -26.802
flat angles C4'-P-C4' energy: -31.582
flat angles P-C4'-P energy: -19.196
tors. eta vs tors. theta energy: -45.081
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: 5, replica: 8
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -544.436278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.436278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.129151 (E_RNA)
where:
Base-Base interactions energy: -392.691
where: short stacking energy: -155.186
Base-Backbone interact. energy: -0.170
local terms energy: -152.267527
where:
bonds (distance) C4'-P energy: -30.946
bonds (distance) P-C4' energy: -18.316
flat angles C4'-P-C4' energy: -32.268
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -49.512
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -527.931348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.931348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.368197 (E_RNA)
where:
Base-Base interactions energy: -384.503
where: short stacking energy: -151.734
Base-Backbone interact. energy: -0.023
local terms energy: -143.842118
where:
bonds (distance) C4'-P energy: -33.579
bonds (distance) P-C4' energy: -21.087
flat angles C4'-P-C4' energy: -28.070
flat angles P-C4'-P energy: -14.256
tors. eta vs tors. theta energy: -46.851
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: 1
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -522.534569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.534569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.629640 (E_RNA)
where:
Base-Base interactions energy: -384.881
where: short stacking energy: -142.069
Base-Backbone interact. energy: -0.003
local terms energy: -137.745728
where:
bonds (distance) C4'-P energy: -14.096
bonds (distance) P-C4' energy: -30.296
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -21.653
tors. eta vs tors. theta energy: -43.252
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: 8, replica: 9
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -510.855601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.855601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.401770 (E_RNA)
where:
Base-Base interactions energy: -379.679
where: short stacking energy: -148.242
Base-Backbone interact. energy: -0.001
local terms energy: -131.721357
where:
bonds (distance) C4'-P energy: -16.472
bonds (distance) P-C4' energy: -24.424
flat angles C4'-P-C4' energy: -25.624
flat angles P-C4'-P energy: -21.432
tors. eta vs tors. theta energy: -43.770
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: 10
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -515.500471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.500471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.760929 (E_RNA)
where:
Base-Base interactions energy: -372.874
where: short stacking energy: -147.022
Base-Backbone interact. energy: -0.329
local terms energy: -142.723774
where:
bonds (distance) C4'-P energy: -18.679
bonds (distance) P-C4' energy: -22.002
flat angles C4'-P-C4' energy: -35.327
flat angles P-C4'-P energy: -19.891
tors. eta vs tors. theta energy: -46.824
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -443.762972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.762972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.148362 (E_RNA)
where:
Base-Base interactions energy: -328.837
where: short stacking energy: -129.350
Base-Backbone interact. energy: -0.548
local terms energy: -119.763442
where:
bonds (distance) C4'-P energy: -17.839
bonds (distance) P-C4' energy: -24.381
flat angles C4'-P-C4' energy: -26.617
flat angles P-C4'-P energy: -18.655
tors. eta vs tors. theta energy: -32.271
Dist. restrs. and SS energy: 5.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -574.662668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.662668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.133239 (E_RNA)
where:
Base-Base interactions energy: -414.079
where: short stacking energy: -165.476
Base-Backbone interact. energy: -0.002
local terms energy: -161.844606
where:
bonds (distance) C4'-P energy: -22.914
bonds (distance) P-C4' energy: -30.759
flat angles C4'-P-C4' energy: -32.324
flat angles P-C4'-P energy: -25.615
tors. eta vs tors. theta energy: -50.233
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -575.093670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.093670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.288844 (E_RNA)
where:
Base-Base interactions energy: -414.820
where: short stacking energy: -167.657
Base-Backbone interact. energy: -0.083
local terms energy: -160.663195
where:
bonds (distance) C4'-P energy: -28.298
bonds (distance) P-C4' energy: -27.612
flat angles C4'-P-C4' energy: -31.737
flat angles P-C4'-P energy: -23.561
tors. eta vs tors. theta energy: -49.456
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -557.664020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.664020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.790527 (E_RNA)
where:
Base-Base interactions energy: -404.716
where: short stacking energy: -161.450
Base-Backbone interact. energy: -0.002
local terms energy: -153.072408
where:
bonds (distance) C4'-P energy: -25.756
bonds (distance) P-C4' energy: -23.356
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -24.020
tors. eta vs tors. theta energy: -48.116
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: 2
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -549.967157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.967157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.179814 (E_RNA)
where:
Base-Base interactions energy: -394.976
where: short stacking energy: -152.408
Base-Backbone interact. energy: -0.006
local terms energy: -155.197606
where:
bonds (distance) C4'-P energy: -23.969
bonds (distance) P-C4' energy: -27.908
flat angles C4'-P-C4' energy: -34.049
flat angles P-C4'-P energy: -21.771
tors. eta vs tors. theta energy: -47.500
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -527.591892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.591892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.828000 (E_RNA)
where:
Base-Base interactions energy: -385.408
where: short stacking energy: -148.995
Base-Backbone interact. energy: -0.047
local terms energy: -142.372411
where:
bonds (distance) C4'-P energy: -22.588
bonds (distance) P-C4' energy: -22.665
flat angles C4'-P-C4' energy: -30.686
flat angles P-C4'-P energy: -18.187
tors. eta vs tors. theta energy: -48.246
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: 8
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -535.773743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.773743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.127867 (E_RNA)
where:
Base-Base interactions energy: -388.230
where: short stacking energy: -153.484
Base-Backbone interact. energy: -0.003
local terms energy: -147.895135
where:
bonds (distance) C4'-P energy: -20.351
bonds (distance) P-C4' energy: -24.153
flat angles C4'-P-C4' energy: -30.815
flat angles P-C4'-P energy: -24.821
tors. eta vs tors. theta energy: -47.756
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -527.085286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.085286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.447838 (E_RNA)
where:
Base-Base interactions energy: -384.061
where: short stacking energy: -150.201
Base-Backbone interact. energy: -0.265
local terms energy: -143.121723
where:
bonds (distance) C4'-P energy: -23.870
bonds (distance) P-C4' energy: -25.334
flat angles C4'-P-C4' energy: -26.214
flat angles P-C4'-P energy: -19.845
tors. eta vs tors. theta energy: -47.858
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: 1
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -504.549403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.549403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.027987 (E_RNA)
where:
Base-Base interactions energy: -370.649
where: short stacking energy: -138.110
Base-Backbone interact. energy: 0.214
local terms energy: -134.593254
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -19.785
flat angles C4'-P-C4' energy: -25.421
flat angles P-C4'-P energy: -21.555
tors. eta vs tors. theta energy: -41.743
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: 6
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -434.733986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.733986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.230075 (E_RNA)
where:
Base-Base interactions energy: -309.742
where: short stacking energy: -122.228
Base-Backbone interact. energy: 1.167
local terms energy: -128.655158
where:
bonds (distance) C4'-P energy: -18.032
bonds (distance) P-C4' energy: -32.133
flat angles C4'-P-C4' energy: -26.185
flat angles P-C4'-P energy: -14.381
tors. eta vs tors. theta energy: -37.924
Dist. restrs. and SS energy: 2.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -506.570483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.570483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.908621 (E_RNA)
where:
Base-Base interactions energy: -369.858
where: short stacking energy: -143.522
Base-Backbone interact. energy: 0.120
local terms energy: -137.440090
where:
bonds (distance) C4'-P energy: -23.776
bonds (distance) P-C4' energy: -19.723
flat angles C4'-P-C4' energy: -25.914
flat angles P-C4'-P energy: -19.661
tors. eta vs tors. theta energy: -48.366
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -572.159867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.159867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.393355 (E_RNA)
where:
Base-Base interactions energy: -412.927
where: short stacking energy: -168.385
Base-Backbone interact. energy: -0.416
local terms energy: -159.497885
where:
bonds (distance) C4'-P energy: -30.114
bonds (distance) P-C4' energy: -26.884
flat angles C4'-P-C4' energy: -31.730
flat angles P-C4'-P energy: -21.276
tors. eta vs tors. theta energy: -49.494
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -567.386475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.386475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.670049 (E_RNA)
where:
Base-Base interactions energy: -411.301
where: short stacking energy: -163.233
Base-Backbone interact. energy: -0.127
local terms energy: -156.241728
where:
bonds (distance) C4'-P energy: -23.273
bonds (distance) P-C4' energy: -31.175
flat angles C4'-P-C4' energy: -30.728
flat angles P-C4'-P energy: -23.012
tors. eta vs tors. theta energy: -48.053
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: 3
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -552.026782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.026782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.261560 (E_RNA)
where:
Base-Base interactions energy: -403.052
where: short stacking energy: -159.216
Base-Backbone interact. energy: -0.010
local terms energy: -149.199633
where:
bonds (distance) C4'-P energy: -28.352
bonds (distance) P-C4' energy: -24.712
flat angles C4'-P-C4' energy: -26.394
flat angles P-C4'-P energy: -21.326
tors. eta vs tors. theta energy: -48.415
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: 4, replica: 7
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -535.775300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.775300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.136721 (E_RNA)
where:
Base-Base interactions energy: -384.746
where: short stacking energy: -143.613
Base-Backbone interact. energy: -0.125
local terms energy: -151.264773
where:
bonds (distance) C4'-P energy: -28.592
bonds (distance) P-C4' energy: -23.958
flat angles C4'-P-C4' energy: -27.639
flat angles P-C4'-P energy: -23.500
tors. eta vs tors. theta energy: -47.576
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: 245
Temperature: 1.100000
Total energy: -547.783721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.783721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.148419 (E_RNA)
where:
Base-Base interactions energy: -402.924
where: short stacking energy: -160.892
Base-Backbone interact. energy: -0.065
local terms energy: -145.769134
where:
bonds (distance) C4'-P energy: -19.651
bonds (distance) P-C4' energy: -31.724
flat angles C4'-P-C4' energy: -27.321
flat angles P-C4'-P energy: -21.016
tors. eta vs tors. theta energy: -46.057
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -537.289305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.289305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.801328 (E_RNA)
where:
Base-Base interactions energy: -392.389
where: short stacking energy: -158.780
Base-Backbone interact. energy: -0.056
local terms energy: -145.356401
where:
bonds (distance) C4'-P energy: -18.176
bonds (distance) P-C4' energy: -32.808
flat angles C4'-P-C4' energy: -26.840
flat angles P-C4'-P energy: -20.821
tors. eta vs tors. theta energy: -46.712
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: 8
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -520.161002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.161002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.730648 (E_RNA)
where:
Base-Base interactions energy: -382.721
where: short stacking energy: -152.259
Base-Backbone interact. energy: -0.124
local terms energy: -137.886291
where:
bonds (distance) C4'-P energy: -20.817
bonds (distance) P-C4' energy: -27.079
flat angles C4'-P-C4' energy: -23.817
flat angles P-C4'-P energy: -19.592
tors. eta vs tors. theta energy: -46.581
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: 1
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -521.851531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.851531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.352897 (E_RNA)
where:
Base-Base interactions energy: -387.707
where: short stacking energy: -151.144
Base-Backbone interact. energy: -0.004
local terms energy: -136.985917
where:
bonds (distance) C4'-P energy: -20.413
bonds (distance) P-C4' energy: -18.809
flat angles C4'-P-C4' energy: -29.145
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -47.206
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.345 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -448.416010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.416010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.978836 (E_RNA)
where:
Base-Base interactions energy: -328.972
where: short stacking energy: -114.928
Base-Backbone interact. energy: -0.239
local terms energy: -120.767433
where:
bonds (distance) C4'-P energy: -16.789
bonds (distance) P-C4' energy: -20.924
flat angles C4'-P-C4' energy: -27.271
flat angles P-C4'-P energy: -20.301
tors. eta vs tors. theta energy: -35.482
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -503.954245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.954245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.364076 (E_RNA)
where:
Base-Base interactions energy: -376.736
where: short stacking energy: -145.837
Base-Backbone interact. energy: 2.420
local terms energy: -131.421689
where:
bonds (distance) C4'-P energy: -21.632
bonds (distance) P-C4' energy: -22.961
flat angles C4'-P-C4' energy: -23.430
flat angles P-C4'-P energy: -17.474
tors. eta vs tors. theta energy: -45.925
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -581.859897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.859897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.029452 (E_RNA)
where:
Base-Base interactions energy: -419.733
where: short stacking energy: -168.581
Base-Backbone interact. energy: -0.007
local terms energy: -162.288762
where:
bonds (distance) C4'-P energy: -29.361
bonds (distance) P-C4' energy: -28.517
flat angles C4'-P-C4' energy: -31.276
flat angles P-C4'-P energy: -23.731
tors. eta vs tors. theta energy: -49.403
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: 246
Temperature: 0.950000
Total energy: -557.766223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.766223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.137110 (E_RNA)
where:
Base-Base interactions energy: -399.268
where: short stacking energy: -154.344
Base-Backbone interact. energy: 0.909
local terms energy: -160.121283
where:
bonds (distance) C4'-P energy: -26.847
bonds (distance) P-C4' energy: -29.441
flat angles C4'-P-C4' energy: -31.912
flat angles P-C4'-P energy: -24.063
tors. eta vs tors. theta energy: -47.858
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -555.730027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.730027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.830293 (E_RNA)
where:
Base-Base interactions energy: -401.729
where: short stacking energy: -157.307
Base-Backbone interact. energy: -0.002
local terms energy: -154.113182
where:
bonds (distance) C4'-P energy: -26.673
bonds (distance) P-C4' energy: -26.122
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -21.942
tors. eta vs tors. theta energy: -47.389
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -552.391891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.391891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.652460 (E_RNA)
where:
Base-Base interactions energy: -392.726
where: short stacking energy: -153.433
Base-Backbone interact. energy: -0.271
local terms energy: -159.655552
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -32.581
flat angles C4'-P-C4' energy: -30.330
flat angles P-C4'-P energy: -21.615
tors. eta vs tors. theta energy: -47.415
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: 9
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -546.069619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.069619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.173649 (E_RNA)
where:
Base-Base interactions energy: -401.638
where: short stacking energy: -158.426
Base-Backbone interact. energy: -0.002
local terms energy: -144.533491
where:
bonds (distance) C4'-P energy: -12.312
bonds (distance) P-C4' energy: -24.135
flat angles C4'-P-C4' energy: -33.042
flat angles P-C4'-P energy: -26.934
tors. eta vs tors. theta energy: -48.110
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: 6, replica: 2
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -543.614644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.614644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.966885 (E_RNA)
where:
Base-Base interactions energy: -395.487
where: short stacking energy: -156.701
Base-Backbone interact. energy: -0.289
local terms energy: -148.509276
where:
bonds (distance) C4'-P energy: -21.386
bonds (distance) P-C4' energy: -27.454
flat angles C4'-P-C4' energy: -25.656
flat angles P-C4'-P energy: -23.641
tors. eta vs tors. theta energy: -50.372
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -513.524773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.524773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.194862 (E_RNA)
where:
Base-Base interactions energy: -377.022
where: short stacking energy: -149.331
Base-Backbone interact. energy: -0.242
local terms energy: -139.363424
where:
bonds (distance) C4'-P energy: -24.679
bonds (distance) P-C4' energy: -20.054
flat angles C4'-P-C4' energy: -30.884
flat angles P-C4'-P energy: -18.439
tors. eta vs tors. theta energy: -45.307
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.433 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -516.066824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.066824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.735068 (E_RNA)
where:
Base-Base interactions energy: -377.283
where: short stacking energy: -150.606
Base-Backbone interact. energy: -0.001
local terms energy: -139.451614
where:
bonds (distance) C4'-P energy: -27.676
bonds (distance) P-C4' energy: -24.118
flat angles C4'-P-C4' energy: -31.777
flat angles P-C4'-P energy: -15.003
tors. eta vs tors. theta energy: -40.877
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -510.976085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.976085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.259519 (E_RNA)
where:
Base-Base interactions energy: -379.985
where: short stacking energy: -146.475
Base-Backbone interact. energy: -0.003
local terms energy: -131.717473
where:
bonds (distance) C4'-P energy: -19.349
bonds (distance) P-C4' energy: -21.703
flat angles C4'-P-C4' energy: -27.609
flat angles P-C4'-P energy: -16.903
tors. eta vs tors. theta energy: -46.154
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -438.817780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.817780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.388702 (E_RNA)
where:
Base-Base interactions energy: -324.350
where: short stacking energy: -113.394
Base-Backbone interact. energy: 2.249
local terms energy: -118.288631
where:
bonds (distance) C4'-P energy: -15.699
bonds (distance) P-C4' energy: -19.721
flat angles C4'-P-C4' energy: -29.588
flat angles P-C4'-P energy: -23.122
tors. eta vs tors. theta energy: -30.159
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -569.072734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.072734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.446500 (E_RNA)
where:
Base-Base interactions energy: -409.196
where: short stacking energy: -167.180
Base-Backbone interact. energy: -0.003
local terms energy: -160.247912
where:
bonds (distance) C4'-P energy: -27.585
bonds (distance) P-C4' energy: -31.067
flat angles C4'-P-C4' energy: -33.234
flat angles P-C4'-P energy: -21.270
tors. eta vs tors. theta energy: -47.091
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: 7
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -565.298952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.298952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.503854 (E_RNA)
where:
Base-Base interactions energy: -410.928
where: short stacking energy: -165.248
Base-Backbone interact. energy: -0.165
local terms energy: -155.478897
where:
bonds (distance) C4'-P energy: -33.044
bonds (distance) P-C4' energy: -23.952
flat angles C4'-P-C4' energy: -29.929
flat angles P-C4'-P energy: -19.504
tors. eta vs tors. theta energy: -49.049
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -563.784337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.784337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.991896 (E_RNA)
where:
Base-Base interactions energy: -406.131
where: short stacking energy: -162.744
Base-Backbone interact. energy: -0.007
local terms energy: -158.821603
where:
bonds (distance) C4'-P energy: -25.234
bonds (distance) P-C4' energy: -29.807
flat angles C4'-P-C4' energy: -33.748
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -47.593
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -552.097313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.097313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.539902 (E_RNA)
where:
Base-Base interactions energy: -390.602
where: short stacking energy: -152.187
Base-Backbone interact. energy: -0.001
local terms energy: -161.936943
where:
bonds (distance) C4'-P energy: -31.522
bonds (distance) P-C4' energy: -27.121
flat angles C4'-P-C4' energy: -32.763
flat angles P-C4'-P energy: -23.730
tors. eta vs tors. theta energy: -46.802
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -539.083585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.083585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.455256 (E_RNA)
where:
Base-Base interactions energy: -393.960
where: short stacking energy: -158.376
Base-Backbone interact. energy: -0.063
local terms energy: -145.432352
where:
bonds (distance) C4'-P energy: -25.938
bonds (distance) P-C4' energy: -22.309
flat angles C4'-P-C4' energy: -29.977
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -48.168
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -530.773242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.773242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.310163 (E_RNA)
where:
Base-Base interactions energy: -386.011
where: short stacking energy: -152.657
Base-Backbone interact. energy: -0.043
local terms energy: -145.305099
where:
bonds (distance) C4'-P energy: -22.405
bonds (distance) P-C4' energy: -25.489
flat angles C4'-P-C4' energy: -27.140
flat angles P-C4'-P energy: -23.880
tors. eta vs tors. theta energy: -46.391
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -502.250740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.250740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.431988 (E_RNA)
where:
Base-Base interactions energy: -379.138
where: short stacking energy: -143.082
Base-Backbone interact. energy: -0.098
local terms energy: -123.327509
where:
bonds (distance) C4'-P energy: -25.767
bonds (distance) P-C4' energy: -16.311
flat angles C4'-P-C4' energy: -22.195
flat angles P-C4'-P energy: -18.398
tors. eta vs tors. theta energy: -40.657
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -504.511317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.511317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.523926 (E_RNA)
where:
Base-Base interactions energy: -361.122
where: short stacking energy: -139.402
Base-Backbone interact. energy: -0.054
local terms energy: -145.266213
where:
bonds (distance) C4'-P energy: -25.801
bonds (distance) P-C4' energy: -25.914
flat angles C4'-P-C4' energy: -29.722
flat angles P-C4'-P energy: -21.971
tors. eta vs tors. theta energy: -41.859
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -529.284827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.284827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.539160 (E_RNA)
where:
Base-Base interactions energy: -382.336
where: short stacking energy: -148.613
Base-Backbone interact. energy: -0.290
local terms energy: -147.913155
where:
bonds (distance) C4'-P energy: -20.152
bonds (distance) P-C4' energy: -29.048
flat angles C4'-P-C4' energy: -28.604
flat angles P-C4'-P energy: -25.722
tors. eta vs tors. theta energy: -44.387
Dist. restrs. and SS energy: 1.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -462.295899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.295899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.512867 (E_RNA)
where:
Base-Base interactions energy: -334.109
where: short stacking energy: -119.441
Base-Backbone interact. energy: -0.867
local terms energy: -129.536515
where:
bonds (distance) C4'-P energy: -23.419
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -26.108
flat angles P-C4'-P energy: -18.814
tors. eta vs tors. theta energy: -34.437
Dist. restrs. and SS energy: 2.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -572.713379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.713379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.832671 (E_RNA)
where:
Base-Base interactions energy: -409.181
where: short stacking energy: -163.475
Base-Backbone interact. energy: -0.011
local terms energy: -163.935879
where:
bonds (distance) C4'-P energy: -27.368
bonds (distance) P-C4' energy: -31.457
flat angles C4'-P-C4' energy: -30.750
flat angles P-C4'-P energy: -25.246
tors. eta vs tors. theta energy: -49.114
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -554.483412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.483412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.722894 (E_RNA)
where:
Base-Base interactions energy: -398.885
where: short stacking energy: -152.342
Base-Backbone interact. energy: -0.207
local terms energy: -156.289636
where:
bonds (distance) C4'-P energy: -28.867
bonds (distance) P-C4' energy: -29.081
flat angles C4'-P-C4' energy: -28.262
flat angles P-C4'-P energy: -24.393
tors. eta vs tors. theta energy: -45.687
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -555.053930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.053930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.111663 (E_RNA)
where:
Base-Base interactions energy: -404.827
where: short stacking energy: -163.992
Base-Backbone interact. energy: -0.004
local terms energy: -150.281185
where:
bonds (distance) C4'-P energy: -23.082
bonds (distance) P-C4' energy: -25.310
flat angles C4'-P-C4' energy: -32.951
flat angles P-C4'-P energy: -21.045
tors. eta vs tors. theta energy: -47.893
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: 4, replica: 5
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -557.875991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.875991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.428068 (E_RNA)
where:
Base-Base interactions energy: -396.389
where: short stacking energy: -159.383
Base-Backbone interact. energy: -0.240
local terms energy: -161.799120
where:
bonds (distance) C4'-P energy: -29.786
bonds (distance) P-C4' energy: -26.932
flat angles C4'-P-C4' energy: -29.589
flat angles P-C4'-P energy: -25.967
tors. eta vs tors. theta energy: -49.525
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -536.488068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.488068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.663367 (E_RNA)
where:
Base-Base interactions energy: -396.749
where: short stacking energy: -157.754
Base-Backbone interact. energy: -0.002
local terms energy: -143.598540
where:
bonds (distance) C4'-P energy: -23.961
bonds (distance) P-C4' energy: -26.607
flat angles C4'-P-C4' energy: -27.183
flat angles P-C4'-P energy: -19.028
tors. eta vs tors. theta energy: -46.820
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.686 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -543.758056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.758056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.007936 (E_RNA)
where:
Base-Base interactions energy: -394.452
where: short stacking energy: -159.790
Base-Backbone interact. energy: -0.013
local terms energy: -149.543187
where:
bonds (distance) C4'-P energy: -24.556
bonds (distance) P-C4' energy: -25.570
flat angles C4'-P-C4' energy: -33.997
flat angles P-C4'-P energy: -21.570
tors. eta vs tors. theta energy: -43.851
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: 10
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -526.247040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.247040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.865910 (E_RNA)
where:
Base-Base interactions energy: -387.779
where: short stacking energy: -148.464
Base-Backbone interact. energy: 0.104
local terms energy: -140.033705
where:
bonds (distance) C4'-P energy: -21.593
bonds (distance) P-C4' energy: -27.140
flat angles C4'-P-C4' energy: -26.745
flat angles P-C4'-P energy: -18.125
tors. eta vs tors. theta energy: -46.430
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -497.912171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.912171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.110668 (E_RNA)
where:
Base-Base interactions energy: -363.950
where: short stacking energy: -145.636
Base-Backbone interact. energy: -0.208
local terms energy: -136.654800
where:
bonds (distance) C4'-P energy: -25.701
bonds (distance) P-C4' energy: -22.543
flat angles C4'-P-C4' energy: -26.120
flat angles P-C4'-P energy: -18.921
tors. eta vs tors. theta energy: -43.371
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.701 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -502.960051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.960051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.493055 (E_RNA)
where:
Base-Base interactions energy: -362.729
where: short stacking energy: -142.526
Base-Backbone interact. energy: -0.008
local terms energy: -140.756444
where:
bonds (distance) C4'-P energy: -25.560
bonds (distance) P-C4' energy: -23.275
flat angles C4'-P-C4' energy: -27.412
flat angles P-C4'-P energy: -23.708
tors. eta vs tors. theta energy: -40.802
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: 10, replica: 6
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -451.820990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.820990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.194461 (E_RNA)
where:
Base-Base interactions energy: -336.475
where: short stacking energy: -122.441
Base-Backbone interact. energy: 0.616
local terms energy: -116.335245
where:
bonds (distance) C4'-P energy: -23.423
bonds (distance) P-C4' energy: -20.863
flat angles C4'-P-C4' energy: -20.751
flat angles P-C4'-P energy: -16.947
tors. eta vs tors. theta energy: -34.351
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: 1, replica: 4
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -578.421392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.421392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.951773 (E_RNA)
where:
Base-Base interactions energy: -411.758
where: short stacking energy: -164.505
Base-Backbone interact. energy: -0.000
local terms energy: -167.193573
where:
bonds (distance) C4'-P energy: -29.337
bonds (distance) P-C4' energy: -27.095
flat angles C4'-P-C4' energy: -32.839
flat angles P-C4'-P energy: -28.666
tors. eta vs tors. theta energy: -49.256
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: 2, replica: 9
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -565.709789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.709789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.843837 (E_RNA)
where:
Base-Base interactions energy: -406.654
where: short stacking energy: -167.675
Base-Backbone interact. energy: -0.027
local terms energy: -159.162979
where:
bonds (distance) C4'-P energy: -32.204
bonds (distance) P-C4' energy: -18.595
flat angles C4'-P-C4' energy: -30.984
flat angles P-C4'-P energy: -28.486
tors. eta vs tors. theta energy: -48.894
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: 7
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -557.929179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.929179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.200281 (E_RNA)
where:
Base-Base interactions energy: -400.881
where: short stacking energy: -160.269
Base-Backbone interact. energy: -0.162
local terms energy: -158.157968
where:
bonds (distance) C4'-P energy: -28.417
bonds (distance) P-C4' energy: -29.462
flat angles C4'-P-C4' energy: -30.508
flat angles P-C4'-P energy: -22.966
tors. eta vs tors. theta energy: -46.805
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -552.733448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.733448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.073930 (E_RNA)
where:
Base-Base interactions energy: -406.386
where: short stacking energy: -161.173
Base-Backbone interact. energy: -0.792
local terms energy: -145.896610
where:
bonds (distance) C4'-P energy: -24.019
bonds (distance) P-C4' energy: -20.668
flat angles C4'-P-C4' energy: -33.003
flat angles P-C4'-P energy: -20.599
tors. eta vs tors. theta energy: -47.608
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: 5
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -551.553067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.553067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.112426 (E_RNA)
where:
Base-Base interactions energy: -401.554
where: short stacking energy: -161.285
Base-Backbone interact. energy: -0.003
local terms energy: -150.555133
where:
bonds (distance) C4'-P energy: -19.087
bonds (distance) P-C4' energy: -30.272
flat angles C4'-P-C4' energy: -31.951
flat angles P-C4'-P energy: -20.248
tors. eta vs tors. theta energy: -48.997
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -543.743123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.743123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.213473 (E_RNA)
where:
Base-Base interactions energy: -392.131
where: short stacking energy: -158.158
Base-Backbone interact. energy: 0.301
local terms energy: -152.383415
where:
bonds (distance) C4'-P energy: -25.625
bonds (distance) P-C4' energy: -26.385
flat angles C4'-P-C4' energy: -35.160
flat angles P-C4'-P energy: -20.037
tors. eta vs tors. theta energy: -45.176
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -533.116436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.116436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.408063 (E_RNA)
where:
Base-Base interactions energy: -381.105
where: short stacking energy: -153.801
Base-Backbone interact. energy: -0.045
local terms energy: -152.258434
where:
bonds (distance) C4'-P energy: -26.648
bonds (distance) P-C4' energy: -25.166
flat angles C4'-P-C4' energy: -31.724
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -48.079
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -507.053636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.053636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.600529 (E_RNA)
where:
Base-Base interactions energy: -374.297
where: short stacking energy: -148.026
Base-Backbone interact. energy: -0.069
local terms energy: -133.234424
where:
bonds (distance) C4'-P energy: -21.212
bonds (distance) P-C4' energy: -18.472
flat angles C4'-P-C4' energy: -27.653
flat angles P-C4'-P energy: -17.941
tors. eta vs tors. theta energy: -47.956
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -493.971193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.971193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.385507 (E_RNA)
where:
Base-Base interactions energy: -364.778
where: short stacking energy: -139.431
Base-Backbone interact. energy: -0.097
local terms energy: -131.115797
where:
bonds (distance) C4'-P energy: -24.595
bonds (distance) P-C4' energy: -14.628
flat angles C4'-P-C4' energy: -32.340
flat angles P-C4'-P energy: -19.624
tors. eta vs tors. theta energy: -39.929
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -430.087295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.087295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.639501 (E_RNA)
where:
Base-Base interactions energy: -329.761
where: short stacking energy: -125.754
Base-Backbone interact. energy: 3.539
local terms energy: -106.417352
where:
bonds (distance) C4'-P energy: -16.215
bonds (distance) P-C4' energy: -13.195
flat angles C4'-P-C4' energy: -25.168
flat angles P-C4'-P energy: -18.894
tors. eta vs tors. theta energy: -32.946
Dist. restrs. and SS energy: 2.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -581.387256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.387256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.743725 (E_RNA)
where:
Base-Base interactions energy: -414.053
where: short stacking energy: -169.849
Base-Backbone interact. energy: -0.002
local terms energy: -167.688818
where:
bonds (distance) C4'-P energy: -26.609
bonds (distance) P-C4' energy: -32.145
flat angles C4'-P-C4' energy: -34.840
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -50.294
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -560.768190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.768190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.011336 (E_RNA)
where:
Base-Base interactions energy: -408.625
where: short stacking energy: -163.150
Base-Backbone interact. energy: -0.280
local terms energy: -152.105948
where:
bonds (distance) C4'-P energy: -26.835
bonds (distance) P-C4' energy: -24.485
flat angles C4'-P-C4' energy: -27.324
flat angles P-C4'-P energy: -24.039
tors. eta vs tors. theta energy: -49.423
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -561.506229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.506229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.683217 (E_RNA)
where:
Base-Base interactions energy: -402.683
where: short stacking energy: -159.222
Base-Backbone interact. energy: -0.002
local terms energy: -158.997973
where:
bonds (distance) C4'-P energy: -29.783
bonds (distance) P-C4' energy: -23.337
flat angles C4'-P-C4' energy: -31.294
flat angles P-C4'-P energy: -25.136
tors. eta vs tors. theta energy: -49.449
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: 4, replica: 7
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -539.685897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.685897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.375107 (E_RNA)
where:
Base-Base interactions energy: -391.258
where: short stacking energy: -150.053
Base-Backbone interact. energy: -0.419
local terms energy: -148.933485
where:
bonds (distance) C4'-P energy: -27.405
bonds (distance) P-C4' energy: -30.783
flat angles C4'-P-C4' energy: -23.294
flat angles P-C4'-P energy: -21.487
tors. eta vs tors. theta energy: -45.964
Dist. restrs. and SS energy: 0.689 (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: 3
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -553.710634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.710634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.091246 (E_RNA)
where:
Base-Base interactions energy: -398.284
where: short stacking energy: -158.791
Base-Backbone interact. energy: -0.003
local terms energy: -155.804505
where:
bonds (distance) C4'-P energy: -25.543
bonds (distance) P-C4' energy: -29.785
flat angles C4'-P-C4' energy: -29.660
flat angles P-C4'-P energy: -22.293
tors. eta vs tors. theta energy: -48.524
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -545.702853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.702853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.334378 (E_RNA)
where:
Base-Base interactions energy: -390.919
where: short stacking energy: -155.157
Base-Backbone interact. energy: -0.002
local terms energy: -155.413486
where:
bonds (distance) C4'-P energy: -26.890
bonds (distance) P-C4' energy: -28.607
flat angles C4'-P-C4' energy: -31.257
flat angles P-C4'-P energy: -22.046
tors. eta vs tors. theta energy: -46.613
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: 10
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -538.658176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.658176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.166439 (E_RNA)
where:
Base-Base interactions energy: -387.346
where: short stacking energy: -152.013
Base-Backbone interact. energy: -0.246
local terms energy: -151.574181
where:
bonds (distance) C4'-P energy: -26.448
bonds (distance) P-C4' energy: -30.776
flat angles C4'-P-C4' energy: -25.339
flat angles P-C4'-P energy: -21.610
tors. eta vs tors. theta energy: -47.401
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -506.936035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.936035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.215902 (E_RNA)
where:
Base-Base interactions energy: -375.340
where: short stacking energy: -148.814
Base-Backbone interact. energy: -0.259
local terms energy: -131.617533
where:
bonds (distance) C4'-P energy: -22.452
bonds (distance) P-C4' energy: -21.900
flat angles C4'-P-C4' energy: -28.056
flat angles P-C4'-P energy: -11.378
tors. eta vs tors. theta energy: -47.831
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: 9, replica: 1
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -490.544897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.544897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.775421 (E_RNA)
where:
Base-Base interactions energy: -369.270
where: short stacking energy: -138.890
Base-Backbone interact. energy: -0.078
local terms energy: -123.708549
where:
bonds (distance) C4'-P energy: -25.384
bonds (distance) P-C4' energy: -22.503
flat angles C4'-P-C4' energy: -20.346
flat angles P-C4'-P energy: -12.001
tors. eta vs tors. theta energy: -43.475
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -429.404086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.404086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.232817 (E_RNA)
where:
Base-Base interactions energy: -312.510
where: short stacking energy: -113.460
Base-Backbone interact. energy: -0.179
local terms energy: -119.544503
where:
bonds (distance) C4'-P energy: -30.838
bonds (distance) P-C4' energy: -25.699
flat angles C4'-P-C4' energy: -11.452
flat angles P-C4'-P energy: -17.309
tors. eta vs tors. theta energy: -34.246
Dist. restrs. and SS energy: 2.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -571.021948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.021948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.157574 (E_RNA)
where:
Base-Base interactions energy: -404.141
where: short stacking energy: -162.546
Base-Backbone interact. energy: -0.022
local terms energy: -166.994572
where:
bonds (distance) C4'-P energy: -28.606
bonds (distance) P-C4' energy: -33.253
flat angles C4'-P-C4' energy: -31.730
flat angles P-C4'-P energy: -25.659
tors. eta vs tors. theta energy: -47.746
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: 2
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -566.748569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.748569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.167617 (E_RNA)
where:
Base-Base interactions energy: -408.488
where: short stacking energy: -167.833
Base-Backbone interact. energy: -0.017
local terms energy: -158.664402
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -27.144
flat angles C4'-P-C4' energy: -30.360
flat angles P-C4'-P energy: -23.623
tors. eta vs tors. theta energy: -51.115
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -549.828728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.828728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.158204 (E_RNA)
where:
Base-Base interactions energy: -396.038
where: short stacking energy: -158.014
Base-Backbone interact. energy: -0.061
local terms energy: -154.060103
where:
bonds (distance) C4'-P energy: -26.273
bonds (distance) P-C4' energy: -28.464
flat angles C4'-P-C4' energy: -28.145
flat angles P-C4'-P energy: -21.199
tors. eta vs tors. theta energy: -49.979
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -544.033229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.033229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.204014 (E_RNA)
where:
Base-Base interactions energy: -389.420
where: short stacking energy: -149.706
Base-Backbone interact. energy: -0.086
local terms energy: -154.697620
where:
bonds (distance) C4'-P energy: -28.357
bonds (distance) P-C4' energy: -28.004
flat angles C4'-P-C4' energy: -31.409
flat angles P-C4'-P energy: -20.609
tors. eta vs tors. theta energy: -46.318
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: 7
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -546.059913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.059913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.523386 (E_RNA)
where:
Base-Base interactions energy: -397.039
where: short stacking energy: -156.716
Base-Backbone interact. energy: -0.002
local terms energy: -149.482146
where:
bonds (distance) C4'-P energy: -27.459
bonds (distance) P-C4' energy: -24.662
flat angles C4'-P-C4' energy: -28.336
flat angles P-C4'-P energy: -19.862
tors. eta vs tors. theta energy: -49.164
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: 6, replica: 5
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -544.190370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.190370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.474358 (E_RNA)
where:
Base-Base interactions energy: -391.166
where: short stacking energy: -154.568
Base-Backbone interact. energy: -0.001
local terms energy: -154.130175
where:
bonds (distance) C4'-P energy: -29.182
bonds (distance) P-C4' energy: -19.522
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -24.712
tors. eta vs tors. theta energy: -48.059
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -532.766869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.766869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.908154 (E_RNA)
where:
Base-Base interactions energy: -390.537
where: short stacking energy: -157.556
Base-Backbone interact. energy: -0.002
local terms energy: -142.369047
where:
bonds (distance) C4'-P energy: -24.138
bonds (distance) P-C4' energy: -25.859
flat angles C4'-P-C4' energy: -24.163
flat angles P-C4'-P energy: -17.238
tors. eta vs tors. theta energy: -50.972
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: 1
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -477.093276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.093276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.467777 (E_RNA)
where:
Base-Base interactions energy: -353.222
where: short stacking energy: -133.690
Base-Backbone interact. energy: 2.050
local terms energy: -126.870781
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -26.397
flat angles C4'-P-C4' energy: -25.698
flat angles P-C4'-P energy: -11.716
tors. eta vs tors. theta energy: -36.569
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -498.001949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.001949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.268685 (E_RNA)
where:
Base-Base interactions energy: -366.255
where: short stacking energy: -140.085
Base-Backbone interact. energy: -0.003
local terms energy: -132.010220
where:
bonds (distance) C4'-P energy: -23.396
bonds (distance) P-C4' energy: -20.686
flat angles C4'-P-C4' energy: -27.090
flat angles P-C4'-P energy: -15.532
tors. eta vs tors. theta energy: -45.306
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: 6
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -419.924756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.924756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.604693 (E_RNA)
where:
Base-Base interactions energy: -317.045
where: short stacking energy: -114.909
Base-Backbone interact. energy: 2.994
local terms energy: -106.553395
where:
bonds (distance) C4'-P energy: -15.301
bonds (distance) P-C4' energy: -18.483
flat angles C4'-P-C4' energy: -25.560
flat angles P-C4'-P energy: -19.281
tors. eta vs tors. theta energy: -27.928
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: 1, replica: 2
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -578.271104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.271104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.534580 (E_RNA)
where:
Base-Base interactions energy: -408.573
where: short stacking energy: -165.847
Base-Backbone interact. energy: -0.000
local terms energy: -169.960749
where:
bonds (distance) C4'-P energy: -26.423
bonds (distance) P-C4' energy: -32.177
flat angles C4'-P-C4' energy: -34.194
flat angles P-C4'-P energy: -28.420
tors. eta vs tors. theta energy: -48.747
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: 9
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -560.376858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.376858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.498158 (E_RNA)
where:
Base-Base interactions energy: -400.379
where: short stacking energy: -156.478
Base-Backbone interact. energy: -0.009
local terms energy: -160.110259
where:
bonds (distance) C4'-P energy: -30.232
bonds (distance) P-C4' energy: -27.554
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -25.248
tors. eta vs tors. theta energy: -45.680
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -571.520194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.520194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.824008 (E_RNA)
where:
Base-Base interactions energy: -410.255
where: short stacking energy: -164.456
Base-Backbone interact. energy: -0.001
local terms energy: -161.568067
where:
bonds (distance) C4'-P energy: -23.147
bonds (distance) P-C4' energy: -27.024
flat angles C4'-P-C4' energy: -34.910
flat angles P-C4'-P energy: -26.629
tors. eta vs tors. theta energy: -49.858
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: 4
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -548.074954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.074954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.329546 (E_RNA)
where:
Base-Base interactions energy: -396.672
where: short stacking energy: -152.889
Base-Backbone interact. energy: -0.589
local terms energy: -151.068713
where:
bonds (distance) C4'-P energy: -26.963
bonds (distance) P-C4' energy: -27.331
flat angles C4'-P-C4' energy: -25.041
flat angles P-C4'-P energy: -23.222
tors. eta vs tors. theta energy: -48.511
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: 5
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -530.183411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.183411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.414025 (E_RNA)
where:
Base-Base interactions energy: -379.712
where: short stacking energy: -146.946
Base-Backbone interact. energy: -0.049
local terms energy: -152.732236
where:
bonds (distance) C4'-P energy: -29.794
bonds (distance) P-C4' energy: -22.356
flat angles C4'-P-C4' energy: -31.192
flat angles P-C4'-P energy: -22.906
tors. eta vs tors. theta energy: -46.484
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -540.464449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.464449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.937513 (E_RNA)
where:
Base-Base interactions energy: -390.483
where: short stacking energy: -158.636
Base-Backbone interact. energy: -0.002
local terms energy: -151.038889
where:
bonds (distance) C4'-P energy: -20.099
bonds (distance) P-C4' energy: -26.998
flat angles C4'-P-C4' energy: -33.499
flat angles P-C4'-P energy: -18.728
tors. eta vs tors. theta energy: -51.714
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -523.257963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.257963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.931739 (E_RNA)
where:
Base-Base interactions energy: -378.019
where: short stacking energy: -144.528
Base-Backbone interact. energy: -0.005
local terms energy: -145.908415
where:
bonds (distance) C4'-P energy: -23.270
bonds (distance) P-C4' energy: -27.843
flat angles C4'-P-C4' energy: -29.675
flat angles P-C4'-P energy: -20.630
tors. eta vs tors. theta energy: -44.492
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -498.620784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.620784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.229449 (E_RNA)
where:
Base-Base interactions energy: -367.865
where: short stacking energy: -138.602
Base-Backbone interact. energy: -0.087
local terms energy: -132.314438
where:
bonds (distance) C4'-P energy: -25.354
bonds (distance) P-C4' energy: -22.740
flat angles C4'-P-C4' energy: -27.199
flat angles P-C4'-P energy: -16.374
tors. eta vs tors. theta energy: -40.647
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -453.933968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.933968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.851287 (E_RNA)
where:
Base-Base interactions energy: -322.434
where: short stacking energy: -121.803
Base-Backbone interact. energy: -0.424
local terms energy: -131.993602
where:
bonds (distance) C4'-P energy: -23.214
bonds (distance) P-C4' energy: -26.764
flat angles C4'-P-C4' energy: -30.973
flat angles P-C4'-P energy: -20.508
tors. eta vs tors. theta energy: -30.534
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: 252
Temperature: 1.350000
Total energy: -490.712392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.712392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.160701 (E_RNA)
where:
Base-Base interactions energy: -354.155
where: short stacking energy: -129.645
Base-Backbone interact. energy: 0.968
local terms energy: -137.973818
where:
bonds (distance) C4'-P energy: -23.790
bonds (distance) P-C4' energy: -23.660
flat angles C4'-P-C4' energy: -30.699
flat angles P-C4'-P energy: -17.810
tors. eta vs tors. theta energy: -42.015
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: 1, replica: 2
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -572.788414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.788414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.045656 (E_RNA)
where:
Base-Base interactions energy: -408.617
where: short stacking energy: -164.837
Base-Backbone interact. energy: -0.007
local terms energy: -164.422509
where:
bonds (distance) C4'-P energy: -26.271
bonds (distance) P-C4' energy: -27.449
flat angles C4'-P-C4' energy: -34.809
flat angles P-C4'-P energy: -26.161
tors. eta vs tors. theta energy: -49.733
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: 3
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -567.231442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.231442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.368796 (E_RNA)
where:
Base-Base interactions energy: -404.751
where: short stacking energy: -153.913
Base-Backbone interact. energy: -0.035
local terms energy: -162.582552
where:
bonds (distance) C4'-P energy: -30.454
bonds (distance) P-C4' energy: -30.420
flat angles C4'-P-C4' energy: -30.626
flat angles P-C4'-P energy: -23.049
tors. eta vs tors. theta energy: -48.033
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: 3, replica: 9
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -556.392902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.392902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.575777 (E_RNA)
where:
Base-Base interactions energy: -400.835
where: short stacking energy: -163.119
Base-Backbone interact. energy: -0.006
local terms energy: -155.735218
where:
bonds (distance) C4'-P energy: -25.219
bonds (distance) P-C4' energy: -31.668
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -19.680
tors. eta vs tors. theta energy: -46.724
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: 4
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -543.353555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.353555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.791659 (E_RNA)
where:
Base-Base interactions energy: -386.052
where: short stacking energy: -155.060
Base-Backbone interact. energy: -0.126
local terms energy: -157.613062
where:
bonds (distance) C4'-P energy: -26.284
bonds (distance) P-C4' energy: -27.547
flat angles C4'-P-C4' energy: -33.124
flat angles P-C4'-P energy: -22.928
tors. eta vs tors. theta energy: -47.729
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -533.249221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.249221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.543058 (E_RNA)
where:
Base-Base interactions energy: -387.256
where: short stacking energy: -151.545
Base-Backbone interact. energy: -0.383
local terms energy: -146.865191
where:
bonds (distance) C4'-P energy: -27.106
bonds (distance) P-C4' energy: -26.988
flat angles C4'-P-C4' energy: -29.137
flat angles P-C4'-P energy: -17.667
tors. eta vs tors. theta energy: -45.968
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -534.327161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.327161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.525325 (E_RNA)
where:
Base-Base interactions energy: -387.756
where: short stacking energy: -156.796
Base-Backbone interact. energy: -0.002
local terms energy: -146.766492
where:
bonds (distance) C4'-P energy: -22.703
bonds (distance) P-C4' energy: -22.414
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -22.886
tors. eta vs tors. theta energy: -49.192
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: 7
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -530.851767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.851767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.366887 (E_RNA)
where:
Base-Base interactions energy: -381.422
where: short stacking energy: -151.171
Base-Backbone interact. energy: 0.913
local terms energy: -151.857873
where:
bonds (distance) C4'-P energy: -25.774
bonds (distance) P-C4' energy: -24.929
flat angles C4'-P-C4' energy: -31.755
flat angles P-C4'-P energy: -20.295
tors. eta vs tors. theta energy: -49.105
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -498.327995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.327995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.767968 (E_RNA)
where:
Base-Base interactions energy: -361.125
where: short stacking energy: -140.458
Base-Backbone interact. energy: -0.043
local terms energy: -137.600367
where:
bonds (distance) C4'-P energy: -24.845
bonds (distance) P-C4' energy: -23.567
flat angles C4'-P-C4' energy: -27.293
flat angles P-C4'-P energy: -16.134
tors. eta vs tors. theta energy: -45.762
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -433.248545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.248545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.954604 (E_RNA)
where:
Base-Base interactions energy: -321.227
where: short stacking energy: -118.922
Base-Backbone interact. energy: -1.105
local terms energy: -112.622574
where:
bonds (distance) C4'-P energy: -19.150
bonds (distance) P-C4' energy: -25.836
flat angles C4'-P-C4' energy: -24.017
flat angles P-C4'-P energy: -12.207
tors. eta vs tors. theta energy: -31.413
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -494.136473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.136473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.506828 (E_RNA)
where:
Base-Base interactions energy: -362.195
where: short stacking energy: -135.552
Base-Backbone interact. energy: -0.756
local terms energy: -131.556437
where:
bonds (distance) C4'-P energy: -16.811
bonds (distance) P-C4' energy: -28.734
flat angles C4'-P-C4' energy: -29.036
flat angles P-C4'-P energy: -16.873
tors. eta vs tors. theta energy: -40.102
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -572.560435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.560435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.796246 (E_RNA)
where:
Base-Base interactions energy: -403.972
where: short stacking energy: -162.562
Base-Backbone interact. energy: -0.044
local terms energy: -168.780992
where:
bonds (distance) C4'-P energy: -26.981
bonds (distance) P-C4' energy: -32.875
flat angles C4'-P-C4' energy: -33.498
flat angles P-C4'-P energy: -29.325
tors. eta vs tors. theta energy: -46.101
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -570.073542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.073542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.286077 (E_RNA)
where:
Base-Base interactions energy: -410.054
where: short stacking energy: -163.590
Base-Backbone interact. energy: -0.149
local terms energy: -160.082696
where:
bonds (distance) C4'-P energy: -24.955
bonds (distance) P-C4' energy: -30.335
flat angles C4'-P-C4' energy: -30.743
flat angles P-C4'-P energy: -23.641
tors. eta vs tors. theta energy: -50.409
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: 4
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -555.355491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.355491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.719860 (E_RNA)
where:
Base-Base interactions energy: -398.679
where: short stacking energy: -157.037
Base-Backbone interact. energy: -0.143
local terms energy: -156.898348
where:
bonds (distance) C4'-P energy: -23.861
bonds (distance) P-C4' energy: -28.105
flat angles C4'-P-C4' energy: -32.372
flat angles P-C4'-P energy: -22.819
tors. eta vs tors. theta energy: -49.743
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -553.926232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.926232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.357599 (E_RNA)
where:
Base-Base interactions energy: -402.531
where: short stacking energy: -158.368
Base-Backbone interact. energy: -0.112
local terms energy: -151.714307
where:
bonds (distance) C4'-P energy: -23.352
bonds (distance) P-C4' energy: -27.956
flat angles C4'-P-C4' energy: -32.865
flat angles P-C4'-P energy: -19.222
tors. eta vs tors. theta energy: -48.320
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -540.135439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.135439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.170509 (E_RNA)
where:
Base-Base interactions energy: -395.369
where: short stacking energy: -158.495
Base-Backbone interact. energy: -0.029
local terms energy: -144.772366
where:
bonds (distance) C4'-P energy: -22.965
bonds (distance) P-C4' energy: -26.514
flat angles C4'-P-C4' energy: -27.132
flat angles P-C4'-P energy: -18.795
tors. eta vs tors. theta energy: -49.367
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: 5
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -522.792464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.792464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.178260 (E_RNA)
where:
Base-Base interactions energy: -385.585
where: short stacking energy: -147.573
Base-Backbone interact. energy: -0.001
local terms energy: -139.119515
where:
bonds (distance) C4'-P energy: -23.912
bonds (distance) P-C4' energy: -19.698
flat angles C4'-P-C4' energy: -31.122
flat angles P-C4'-P energy: -20.670
tors. eta vs tors. theta energy: -43.718
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -535.729013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.729013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.753978 (E_RNA)
where:
Base-Base interactions energy: -385.885
where: short stacking energy: -154.245
Base-Backbone interact. energy: -0.616
local terms energy: -150.253064
where:
bonds (distance) C4'-P energy: -22.491
bonds (distance) P-C4' energy: -24.396
flat angles C4'-P-C4' energy: -28.380
flat angles P-C4'-P energy: -24.793
tors. eta vs tors. theta energy: -50.193
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: 1
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -510.547434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.547434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.952517 (E_RNA)
where:
Base-Base interactions energy: -383.374
where: short stacking energy: -151.687
Base-Backbone interact. energy: -0.220
local terms energy: -128.027104
where:
bonds (distance) C4'-P energy: -26.751
bonds (distance) P-C4' energy: -21.696
flat angles C4'-P-C4' energy: -17.921
flat angles P-C4'-P energy: -20.407
tors. eta vs tors. theta energy: -41.252
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -506.366036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.366036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.684501 (E_RNA)
where:
Base-Base interactions energy: -375.351
where: short stacking energy: -142.764
Base-Backbone interact. energy: -0.161
local terms energy: -131.172876
where:
bonds (distance) C4'-P energy: -19.138
bonds (distance) P-C4' energy: -27.847
flat angles C4'-P-C4' energy: -25.653
flat angles P-C4'-P energy: -15.940
tors. eta vs tors. theta energy: -42.595
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: 6
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -420.424433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.424433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.582543 (E_RNA)
where:
Base-Base interactions energy: -297.284
where: short stacking energy: -105.528
Base-Backbone interact. energy: -0.315
local terms energy: -127.983731
where:
bonds (distance) C4'-P energy: -24.620
bonds (distance) P-C4' energy: -29.086
flat angles C4'-P-C4' energy: -26.813
flat angles P-C4'-P energy: -12.400
tors. eta vs tors. theta energy: -35.064
Dist. restrs. and SS energy: 5.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -575.277574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.277574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.528621 (E_RNA)
where:
Base-Base interactions energy: -408.407
where: short stacking energy: -166.082
Base-Backbone interact. energy: -0.000
local terms energy: -167.495816
where:
bonds (distance) C4'-P energy: -30.603
bonds (distance) P-C4' energy: -30.749
flat angles C4'-P-C4' energy: -33.197
flat angles P-C4'-P energy: -24.866
tors. eta vs tors. theta energy: -48.081
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -570.458732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.458732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.511365 (E_RNA)
where:
Base-Base interactions energy: -413.195
where: short stacking energy: -166.595
Base-Backbone interact. energy: -0.003
local terms energy: -158.305154
where:
bonds (distance) C4'-P energy: -23.205
bonds (distance) P-C4' energy: -31.061
flat angles C4'-P-C4' energy: -31.179
flat angles P-C4'-P energy: -23.294
tors. eta vs tors. theta energy: -49.566
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -556.804069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.804069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.115688 (E_RNA)
where:
Base-Base interactions energy: -401.911
where: short stacking energy: -161.405
Base-Backbone interact. energy: -0.213
local terms energy: -156.855707
where:
bonds (distance) C4'-P energy: -22.484
bonds (distance) P-C4' energy: -28.058
flat angles C4'-P-C4' energy: -31.965
flat angles P-C4'-P energy: -24.951
tors. eta vs tors. theta energy: -49.398
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -547.345207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.345207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.485109 (E_RNA)
where:
Base-Base interactions energy: -393.110
where: short stacking energy: -159.745
Base-Backbone interact. energy: -0.003
local terms energy: -154.675960
where:
bonds (distance) C4'-P energy: -26.197
bonds (distance) P-C4' energy: -30.944
flat angles C4'-P-C4' energy: -27.087
flat angles P-C4'-P energy: -23.819
tors. eta vs tors. theta energy: -46.629
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -541.261129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.261129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.653815 (E_RNA)
where:
Base-Base interactions energy: -385.589
where: short stacking energy: -154.503
Base-Backbone interact. energy: -0.357
local terms energy: -155.708586
where:
bonds (distance) C4'-P energy: -21.229
bonds (distance) P-C4' energy: -33.554
flat angles C4'-P-C4' energy: -32.379
flat angles P-C4'-P energy: -22.787
tors. eta vs tors. theta energy: -45.760
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: 7
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -530.164296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.164296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.362707 (E_RNA)
where:
Base-Base interactions energy: -384.355
where: short stacking energy: -154.662
Base-Backbone interact. energy: -0.133
local terms energy: -146.233963
where:
bonds (distance) C4'-P energy: -22.807
bonds (distance) P-C4' energy: -25.896
flat angles C4'-P-C4' energy: -33.235
flat angles P-C4'-P energy: -18.666
tors. eta vs tors. theta energy: -45.630
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -520.047033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.047033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.676238 (E_RNA)
where:
Base-Base interactions energy: -376.834
where: short stacking energy: -142.672
Base-Backbone interact. energy: -0.317
local terms energy: -143.800893
where:
bonds (distance) C4'-P energy: -21.793
bonds (distance) P-C4' energy: -25.787
flat angles C4'-P-C4' energy: -29.739
flat angles P-C4'-P energy: -24.427
tors. eta vs tors. theta energy: -42.055
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -518.830636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.830636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.823939 (E_RNA)
where:
Base-Base interactions energy: -369.771
where: short stacking energy: -154.401
Base-Backbone interact. energy: -0.124
local terms energy: -149.928373
where:
bonds (distance) C4'-P energy: -23.617
bonds (distance) P-C4' energy: -24.619
flat angles C4'-P-C4' energy: -30.330
flat angles P-C4'-P energy: -22.107
tors. eta vs tors. theta energy: -49.256
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: 9, replica: 1
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -502.764988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.764988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.712642 (E_RNA)
where:
Base-Base interactions energy: -373.015
where: short stacking energy: -142.126
Base-Backbone interact. energy: -0.007
local terms energy: -130.690142
where:
bonds (distance) C4'-P energy: -24.779
bonds (distance) P-C4' energy: -21.488
flat angles C4'-P-C4' energy: -28.221
flat angles P-C4'-P energy: -12.621
tors. eta vs tors. theta energy: -43.581
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -457.064124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.064124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.210035 (E_RNA)
where:
Base-Base interactions energy: -326.382
where: short stacking energy: -120.451
Base-Backbone interact. energy: -0.788
local terms energy: -131.039797
where:
bonds (distance) C4'-P energy: -24.302
bonds (distance) P-C4' energy: -25.598
flat angles C4'-P-C4' energy: -27.732
flat angles P-C4'-P energy: -19.435
tors. eta vs tors. theta energy: -33.973
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -571.889617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.889617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.964649 (E_RNA)
where:
Base-Base interactions energy: -403.244
where: short stacking energy: -164.274
Base-Backbone interact. energy: -0.324
local terms energy: -168.707922
where:
bonds (distance) C4'-P energy: -28.947
bonds (distance) P-C4' energy: -32.656
flat angles C4'-P-C4' energy: -34.109
flat angles P-C4'-P energy: -24.970
tors. eta vs tors. theta energy: -48.026
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -560.832862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.832862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.127242 (E_RNA)
where:
Base-Base interactions energy: -403.634
where: short stacking energy: -167.058
Base-Backbone interact. energy: -0.006
local terms energy: -158.622009
where:
bonds (distance) C4'-P energy: -23.659
bonds (distance) P-C4' energy: -28.641
flat angles C4'-P-C4' energy: -33.684
flat angles P-C4'-P energy: -22.641
tors. eta vs tors. theta energy: -49.998
Dist. restrs. and SS energy: 0.294 (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: 10
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -551.334580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.334580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.502045 (E_RNA)
where:
Base-Base interactions energy: -394.416
where: short stacking energy: -150.260
Base-Backbone interact. energy: -0.000
local terms energy: -157.085300
where:
bonds (distance) C4'-P energy: -25.866
bonds (distance) P-C4' energy: -27.888
flat angles C4'-P-C4' energy: -30.460
flat angles P-C4'-P energy: -25.306
tors. eta vs tors. theta energy: -47.565
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -542.809320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.809320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.874546 (E_RNA)
where:
Base-Base interactions energy: -401.921
where: short stacking energy: -155.156
Base-Backbone interact. energy: -0.244
local terms energy: -140.709141
where:
bonds (distance) C4'-P energy: -19.850
bonds (distance) P-C4' energy: -29.110
flat angles C4'-P-C4' energy: -25.799
flat angles P-C4'-P energy: -20.657
tors. eta vs tors. theta energy: -45.294
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: 5, replica: 7
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -559.706756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.706756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.739688 (E_RNA)
where:
Base-Base interactions energy: -395.840
where: short stacking energy: -152.347
Base-Backbone interact. energy: 0.291
local terms energy: -164.191000
where:
bonds (distance) C4'-P energy: -31.540
bonds (distance) P-C4' energy: -26.912
flat angles C4'-P-C4' energy: -31.842
flat angles P-C4'-P energy: -25.771
tors. eta vs tors. theta energy: -48.126
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -538.551770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.551770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.408024 (E_RNA)
where:
Base-Base interactions energy: -385.861
where: short stacking energy: -154.216
Base-Backbone interact. energy: -0.212
local terms energy: -153.334335
where:
bonds (distance) C4'-P energy: -26.623
bonds (distance) P-C4' energy: -29.102
flat angles C4'-P-C4' energy: -31.861
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -45.602
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -530.140959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.140959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.615870 (E_RNA)
where:
Base-Base interactions energy: -387.727
where: short stacking energy: -150.396
Base-Backbone interact. energy: -0.000
local terms energy: -143.228260
where:
bonds (distance) C4'-P energy: -21.519
bonds (distance) P-C4' energy: -24.480
flat angles C4'-P-C4' energy: -31.401
flat angles P-C4'-P energy: -20.169
tors. eta vs tors. theta energy: -45.660
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -527.522602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.522602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.192885 (E_RNA)
where:
Base-Base interactions energy: -382.741
where: short stacking energy: -156.560
Base-Backbone interact. energy: -0.006
local terms energy: -145.446087
where:
bonds (distance) C4'-P energy: -22.030
bonds (distance) P-C4' energy: -27.517
flat angles C4'-P-C4' energy: -28.011
flat angles P-C4'-P energy: -20.009
tors. eta vs tors. theta energy: -47.879
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -461.555833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.555833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.834096 (E_RNA)
where:
Base-Base interactions energy: -343.958
where: short stacking energy: -125.152
Base-Backbone interact. energy: -0.502
local terms energy: -118.373400
where:
bonds (distance) C4'-P energy: -15.613
bonds (distance) P-C4' energy: -20.162
flat angles C4'-P-C4' energy: -27.898
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -33.733
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -497.791178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.791178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.982256 (E_RNA)
where:
Base-Base interactions energy: -362.703
where: short stacking energy: -140.757
Base-Backbone interact. energy: -0.048
local terms energy: -136.231820
where:
bonds (distance) C4'-P energy: -20.146
bonds (distance) P-C4' energy: -24.315
flat angles C4'-P-C4' energy: -30.432
flat angles P-C4'-P energy: -18.656
tors. eta vs tors. theta energy: -42.683
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -581.204205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.204205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.576459 (E_RNA)
where:
Base-Base interactions energy: -411.184
where: short stacking energy: -165.583
Base-Backbone interact. energy: -0.001
local terms energy: -170.391996
where:
bonds (distance) C4'-P energy: -30.979
bonds (distance) P-C4' energy: -29.191
flat angles C4'-P-C4' energy: -35.171
flat angles P-C4'-P energy: -25.327
tors. eta vs tors. theta energy: -49.723
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -572.053944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.053944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.360553 (E_RNA)
where:
Base-Base interactions energy: -405.978
where: short stacking energy: -162.790
Base-Backbone interact. energy: 0.059
local terms energy: -166.626537
where:
bonds (distance) C4'-P energy: -31.053
bonds (distance) P-C4' energy: -28.747
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -24.333
tors. eta vs tors. theta energy: -51.698
Dist. restrs. and SS energy: 0.307 (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: 257
Temperature: 1.000000
Total energy: -553.957853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.957853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.260322 (E_RNA)
where:
Base-Base interactions energy: -405.182
where: short stacking energy: -163.549
Base-Backbone interact. energy: -0.006
local terms energy: -149.562221
where:
bonds (distance) C4'-P energy: -19.176
bonds (distance) P-C4' energy: -25.848
flat angles C4'-P-C4' energy: -31.761
flat angles P-C4'-P energy: -23.496
tors. eta vs tors. theta energy: -49.282
Dist. restrs. and SS energy: 0.302 (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: 3
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -557.273096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.273096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.814578 (E_RNA)
where:
Base-Base interactions energy: -397.099
where: short stacking energy: -165.747
Base-Backbone interact. energy: -0.005
local terms energy: -160.711090
where:
bonds (distance) C4'-P energy: -29.143
bonds (distance) P-C4' energy: -30.506
flat angles C4'-P-C4' energy: -25.863
flat angles P-C4'-P energy: -25.538
tors. eta vs tors. theta energy: -49.661
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -539.663368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.663368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.903151 (E_RNA)
where:
Base-Base interactions energy: -388.733
where: short stacking energy: -149.741
Base-Backbone interact. energy: -0.280
local terms energy: -150.890083
where:
bonds (distance) C4'-P energy: -20.401
bonds (distance) P-C4' energy: -27.694
flat angles C4'-P-C4' energy: -31.099
flat angles P-C4'-P energy: -25.132
tors. eta vs tors. theta energy: -46.564
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: 5
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -535.826586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.826586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.297924 (E_RNA)
where:
Base-Base interactions energy: -378.619
where: short stacking energy: -148.252
Base-Backbone interact. energy: -0.005
local terms energy: -157.673771
where:
bonds (distance) C4'-P energy: -26.198
bonds (distance) P-C4' energy: -22.616
flat angles C4'-P-C4' energy: -32.804
flat angles P-C4'-P energy: -27.715
tors. eta vs tors. theta energy: -48.341
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: 9
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -533.057061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.057061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.555493 (E_RNA)
where:
Base-Base interactions energy: -388.502
where: short stacking energy: -151.501
Base-Backbone interact. energy: -0.292
local terms energy: -144.760889
where:
bonds (distance) C4'-P energy: -24.258
bonds (distance) P-C4' energy: -29.219
flat angles C4'-P-C4' energy: -28.859
flat angles P-C4'-P energy: -16.328
tors. eta vs tors. theta energy: -46.096
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -529.667283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.667283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.192558 (E_RNA)
where:
Base-Base interactions energy: -385.771
where: short stacking energy: -151.817
Base-Backbone interact. energy: -0.531
local terms energy: -143.890269
where:
bonds (distance) C4'-P energy: -23.490
bonds (distance) P-C4' energy: -24.359
flat angles C4'-P-C4' energy: -28.347
flat angles P-C4'-P energy: -17.156
tors. eta vs tors. theta energy: -50.538
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: 9, replica: 6
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -432.009522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.009522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.441026 (E_RNA)
where:
Base-Base interactions energy: -320.535
where: short stacking energy: -119.927
Base-Backbone interact. energy: 0.081
local terms energy: -112.987048
where:
bonds (distance) C4'-P energy: -24.314
bonds (distance) P-C4' energy: -18.102
flat angles C4'-P-C4' energy: -25.254
flat angles P-C4'-P energy: -12.031
tors. eta vs tors. theta energy: -33.286
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -503.044709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.044709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.220719 (E_RNA)
where:
Base-Base interactions energy: -370.387
where: short stacking energy: -138.534
Base-Backbone interact. energy: -0.142
local terms energy: -132.691267
where:
bonds (distance) C4'-P energy: -25.564
bonds (distance) P-C4' energy: -19.985
flat angles C4'-P-C4' energy: -28.339
flat angles P-C4'-P energy: -16.111
tors. eta vs tors. theta energy: -42.693
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: 1, replica: 4
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -586.917809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.917809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.161122 (E_RNA)
where:
Base-Base interactions energy: -415.739
where: short stacking energy: -166.215
Base-Backbone interact. energy: -0.007
local terms energy: -171.415127
where:
bonds (distance) C4'-P energy: -29.423
bonds (distance) P-C4' energy: -29.723
flat angles C4'-P-C4' energy: -31.979
flat angles P-C4'-P energy: -28.180
tors. eta vs tors. theta energy: -52.110
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: 2
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -566.180152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.180152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.362517 (E_RNA)
where:
Base-Base interactions energy: -400.172
where: short stacking energy: -160.384
Base-Backbone interact. energy: -0.435
local terms energy: -165.755397
where:
bonds (distance) C4'-P energy: -30.423
bonds (distance) P-C4' energy: -26.800
flat angles C4'-P-C4' energy: -33.553
flat angles P-C4'-P energy: -25.099
tors. eta vs tors. theta energy: -49.880
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: 3
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -556.059466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.059466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.292074 (E_RNA)
where:
Base-Base interactions energy: -402.215
where: short stacking energy: -162.959
Base-Backbone interact. energy: -0.006
local terms energy: -154.071941
where:
bonds (distance) C4'-P energy: -28.143
bonds (distance) P-C4' energy: -28.920
flat angles C4'-P-C4' energy: -27.109
flat angles P-C4'-P energy: -22.150
tors. eta vs tors. theta energy: -47.749
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: 4, replica: 10
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -551.278968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.278968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.468218 (E_RNA)
where:
Base-Base interactions energy: -402.916
where: short stacking energy: -164.593
Base-Backbone interact. energy: -0.005
local terms energy: -148.547825
where:
bonds (distance) C4'-P energy: -23.060
bonds (distance) P-C4' energy: -27.181
flat angles C4'-P-C4' energy: -30.297
flat angles P-C4'-P energy: -21.597
tors. eta vs tors. theta energy: -46.413
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: 5
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -550.318387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.318387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.548306 (E_RNA)
where:
Base-Base interactions energy: -392.377
where: short stacking energy: -150.707
Base-Backbone interact. energy: -0.640
local terms energy: -157.530856
where:
bonds (distance) C4'-P energy: -24.208
bonds (distance) P-C4' energy: -27.124
flat angles C4'-P-C4' energy: -32.581
flat angles P-C4'-P energy: -23.123
tors. eta vs tors. theta energy: -50.495
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: 258
Temperature: 1.150000
Total energy: -545.407189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.407189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.637087 (E_RNA)
where:
Base-Base interactions energy: -391.571
where: short stacking energy: -156.768
Base-Backbone interact. energy: -0.015
local terms energy: -154.050910
where:
bonds (distance) C4'-P energy: -28.185
bonds (distance) P-C4' energy: -26.590
flat angles C4'-P-C4' energy: -28.246
flat angles P-C4'-P energy: -23.935
tors. eta vs tors. theta energy: -47.095
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: 8
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -538.716471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.716471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.125274 (E_RNA)
where:
Base-Base interactions energy: -392.693
where: short stacking energy: -157.659
Base-Backbone interact. energy: 0.487
local terms energy: -146.919093
where:
bonds (distance) C4'-P energy: -17.665
bonds (distance) P-C4' energy: -21.108
flat angles C4'-P-C4' energy: -33.447
flat angles P-C4'-P energy: -25.317
tors. eta vs tors. theta energy: -49.381
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -517.877495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.877495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.312718 (E_RNA)
where:
Base-Base interactions energy: -381.390
where: short stacking energy: -154.869
Base-Backbone interact. energy: -0.003
local terms energy: -136.919630
where:
bonds (distance) C4'-P energy: -25.294
bonds (distance) P-C4' energy: -17.888
flat angles C4'-P-C4' energy: -27.795
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -44.414
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: 1
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -503.254578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.254578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.650318 (E_RNA)
where:
Base-Base interactions energy: -369.311
where: short stacking energy: -139.063
Base-Backbone interact. energy: -0.139
local terms energy: -134.199847
where:
bonds (distance) C4'-P energy: -27.349
bonds (distance) P-C4' energy: -18.532
flat angles C4'-P-C4' energy: -21.773
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: -44.410
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: 6
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -419.999326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.999326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.772175 (E_RNA)
where:
Base-Base interactions energy: -312.606
where: short stacking energy: -111.595
Base-Backbone interact. energy: -0.624
local terms energy: -108.542642
where:
bonds (distance) C4'-P energy: -21.586
bonds (distance) P-C4' energy: -18.374
flat angles C4'-P-C4' energy: -23.341
flat angles P-C4'-P energy: -18.276
tors. eta vs tors. theta energy: -26.965
Dist. restrs. and SS energy: 1.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -573.984778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.984778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.146051 (E_RNA)
where:
Base-Base interactions energy: -413.241
where: short stacking energy: -165.525
Base-Backbone interact. energy: -0.253
local terms energy: -161.650481
where:
bonds (distance) C4'-P energy: -26.198
bonds (distance) P-C4' energy: -30.954
flat angles C4'-P-C4' energy: -30.208
flat angles P-C4'-P energy: -26.160
tors. eta vs tors. theta energy: -48.130
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -566.427014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.427014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.820962 (E_RNA)
where:
Base-Base interactions energy: -403.757
where: short stacking energy: -159.633
Base-Backbone interact. energy: -0.002
local terms energy: -163.062433
where:
bonds (distance) C4'-P energy: -27.356
bonds (distance) P-C4' energy: -30.790
flat angles C4'-P-C4' energy: -29.345
flat angles P-C4'-P energy: -24.574
tors. eta vs tors. theta energy: -50.997
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -549.376591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.376591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.914732 (E_RNA)
where:
Base-Base interactions energy: -399.811
where: short stacking energy: -159.558
Base-Backbone interact. energy: -0.360
local terms energy: -149.743714
where:
bonds (distance) C4'-P energy: -20.439
bonds (distance) P-C4' energy: -27.792
flat angles C4'-P-C4' energy: -30.543
flat angles P-C4'-P energy: -23.677
tors. eta vs tors. theta energy: -47.292
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -542.260519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.260519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.591976 (E_RNA)
where:
Base-Base interactions energy: -386.014
where: short stacking energy: -145.955
Base-Backbone interact. energy: -0.012
local terms energy: -156.566692
where:
bonds (distance) C4'-P energy: -23.929
bonds (distance) P-C4' energy: -31.212
flat angles C4'-P-C4' energy: -28.389
flat angles P-C4'-P energy: -26.508
tors. eta vs tors. theta energy: -46.529
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -542.442489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.442489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.862327 (E_RNA)
where:
Base-Base interactions energy: -393.981
where: short stacking energy: -156.869
Base-Backbone interact. energy: -0.018
local terms energy: -149.199891
where:
bonds (distance) C4'-P energy: -26.007
bonds (distance) P-C4' energy: -22.875
flat angles C4'-P-C4' energy: -28.454
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -50.541
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -533.333706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.333706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.336406 (E_RNA)
where:
Base-Base interactions energy: -384.556
where: short stacking energy: -158.071
Base-Backbone interact. energy: -0.001
local terms energy: -149.779121
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -26.970
flat angles C4'-P-C4' energy: -31.093
flat angles P-C4'-P energy: -18.983
tors. eta vs tors. theta energy: -48.569
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -540.348071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.348071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.501718 (E_RNA)
where:
Base-Base interactions energy: -393.296
where: short stacking energy: -157.259
Base-Backbone interact. energy: -0.621
local terms energy: -146.584924
where:
bonds (distance) C4'-P energy: -27.296
bonds (distance) P-C4' energy: -25.700
flat angles C4'-P-C4' energy: -29.378
flat angles P-C4'-P energy: -16.574
tors. eta vs tors. theta energy: -47.637
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: 8, replica: 1
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -525.830070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.830070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.338596 (E_RNA)
where:
Base-Base interactions energy: -388.162
where: short stacking energy: -151.057
Base-Backbone interact. energy: -0.038
local terms energy: -138.139273
where:
bonds (distance) C4'-P energy: -22.223
bonds (distance) P-C4' energy: -24.472
flat angles C4'-P-C4' energy: -29.905
flat angles P-C4'-P energy: -14.467
tors. eta vs tors. theta energy: -47.073
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: 9, replica: 9
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -513.555443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.555443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.933994 (E_RNA)
where:
Base-Base interactions energy: -372.344
where: short stacking energy: -146.688
Base-Backbone interact. energy: -0.004
local terms energy: -141.586133
where:
bonds (distance) C4'-P energy: -23.706
bonds (distance) P-C4' energy: -18.823
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -19.743
tors. eta vs tors. theta energy: -47.063
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: 10, replica: 6
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -458.210097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.210097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.802540 (E_RNA)
where:
Base-Base interactions energy: -324.170
where: short stacking energy: -122.175
Base-Backbone interact. energy: -0.625
local terms energy: -137.007483
where:
bonds (distance) C4'-P energy: -25.299
bonds (distance) P-C4' energy: -26.343
flat angles C4'-P-C4' energy: -28.782
flat angles P-C4'-P energy: -19.653
tors. eta vs tors. theta energy: -36.931
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: 2
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -566.752681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.752681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.808804 (E_RNA)
where:
Base-Base interactions energy: -403.655
where: short stacking energy: -163.550
Base-Backbone interact. energy: -0.028
local terms energy: -163.125032
where:
bonds (distance) C4'-P energy: -25.615
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -36.486
flat angles P-C4'-P energy: -24.225
tors. eta vs tors. theta energy: -49.447
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: 4
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -567.948211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.948211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.048846 (E_RNA)
where:
Base-Base interactions energy: -411.886
where: short stacking energy: -159.159
Base-Backbone interact. energy: -0.043
local terms energy: -156.354314
where:
bonds (distance) C4'-P energy: -26.713
bonds (distance) P-C4' energy: -25.130
flat angles C4'-P-C4' energy: -34.555
flat angles P-C4'-P energy: -19.632
tors. eta vs tors. theta energy: -50.323
Dist. restrs. and SS energy: 0.101 (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: 10
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -565.249052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.249052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.338754 (E_RNA)
where:
Base-Base interactions energy: -406.134
where: short stacking energy: -161.703
Base-Backbone interact. energy: -0.002
local terms energy: -160.140332
where:
bonds (distance) C4'-P energy: -29.615
bonds (distance) P-C4' energy: -26.166
flat angles C4'-P-C4' energy: -31.547
flat angles P-C4'-P energy: -24.945
tors. eta vs tors. theta energy: -47.868
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -548.881959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.881959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.226229 (E_RNA)
where:
Base-Base interactions energy: -398.014
where: short stacking energy: -154.494
Base-Backbone interact. energy: -0.069
local terms energy: -151.143848
where:
bonds (distance) C4'-P energy: -24.870
bonds (distance) P-C4' energy: -31.550
flat angles C4'-P-C4' energy: -29.667
flat angles P-C4'-P energy: -16.412
tors. eta vs tors. theta energy: -48.645
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -541.086354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.086354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.634823 (E_RNA)
where:
Base-Base interactions energy: -402.213
where: short stacking energy: -162.889
Base-Backbone interact. energy: -0.129
local terms energy: -139.292448
where:
bonds (distance) C4'-P energy: -22.082
bonds (distance) P-C4' energy: -17.074
flat angles C4'-P-C4' energy: -31.620
flat angles P-C4'-P energy: -18.186
tors. eta vs tors. theta energy: -50.330
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -528.532157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.532157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.788214 (E_RNA)
where:
Base-Base interactions energy: -382.368
where: short stacking energy: -152.069
Base-Backbone interact. energy: -0.295
local terms energy: -148.018462
where:
bonds (distance) C4'-P energy: -27.794
bonds (distance) P-C4' energy: -22.398
flat angles C4'-P-C4' energy: -31.043
flat angles P-C4'-P energy: -23.536
tors. eta vs tors. theta energy: -43.247
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -543.358974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.358974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.793582 (E_RNA)
where:
Base-Base interactions energy: -391.897
where: short stacking energy: -154.543
Base-Backbone interact. energy: -0.417
local terms energy: -151.479595
where:
bonds (distance) C4'-P energy: -28.230
bonds (distance) P-C4' energy: -25.444
flat angles C4'-P-C4' energy: -26.856
flat angles P-C4'-P energy: -23.587
tors. eta vs tors. theta energy: -47.362
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: 1
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -515.227124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.227124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.744388 (E_RNA)
where:
Base-Base interactions energy: -369.921
where: short stacking energy: -146.905
Base-Backbone interact. energy: -0.021
local terms energy: -145.802781
where:
bonds (distance) C4'-P energy: -23.100
bonds (distance) P-C4' energy: -20.996
flat angles C4'-P-C4' energy: -33.203
flat angles P-C4'-P energy: -21.025
tors. eta vs tors. theta energy: -47.478
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: 9, replica: 9
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -513.550027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.550027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.972705 (E_RNA)
where:
Base-Base interactions energy: -378.033
where: short stacking energy: -142.450
Base-Backbone interact. energy: -0.002
local terms energy: -135.937369
where:
bonds (distance) C4'-P energy: -22.256
bonds (distance) P-C4' energy: -22.729
flat angles C4'-P-C4' energy: -30.286
flat angles P-C4'-P energy: -17.529
tors. eta vs tors. theta energy: -43.137
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -439.724483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.724483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.110295 (E_RNA)
where:
Base-Base interactions energy: -319.718
where: short stacking energy: -123.070
Base-Backbone interact. energy: -1.018
local terms energy: -121.374559
where:
bonds (distance) C4'-P energy: -22.201
bonds (distance) P-C4' energy: -19.138
flat angles C4'-P-C4' energy: -23.304
flat angles P-C4'-P energy: -20.526
tors. eta vs tors. theta energy: -36.205
Dist. restrs. and SS energy: 2.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -570.198914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.198914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.299234 (E_RNA)
where:
Base-Base interactions energy: -411.678
where: short stacking energy: -167.824
Base-Backbone interact. energy: -0.003
local terms energy: -158.618639
where:
bonds (distance) C4'-P energy: -20.662
bonds (distance) P-C4' energy: -24.875
flat angles C4'-P-C4' energy: -34.936
flat angles P-C4'-P energy: -26.705
tors. eta vs tors. theta energy: -51.440
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -578.260431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.260431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.594508 (E_RNA)
where:
Base-Base interactions energy: -417.982
where: short stacking energy: -171.290
Base-Backbone interact. energy: -0.001
local terms energy: -160.611595
where:
bonds (distance) C4'-P energy: -30.128
bonds (distance) P-C4' energy: -23.050
flat angles C4'-P-C4' energy: -31.714
flat angles P-C4'-P energy: -26.400
tors. eta vs tors. theta energy: -49.319
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: 3, replica: 4
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -561.567993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.567993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.880723 (E_RNA)
where:
Base-Base interactions energy: -400.220
where: short stacking energy: -160.739
Base-Backbone interact. energy: -0.003
local terms energy: -163.930864
where:
bonds (distance) C4'-P energy: -26.202
bonds (distance) P-C4' energy: -29.843
flat angles C4'-P-C4' energy: -32.437
flat angles P-C4'-P energy: -24.333
tors. eta vs tors. theta energy: -51.117
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -548.335612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.335612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.400240 (E_RNA)
where:
Base-Base interactions energy: -390.056
where: short stacking energy: -152.479
Base-Backbone interact. energy: -0.004
local terms energy: -158.340093
where:
bonds (distance) C4'-P energy: -29.653
bonds (distance) P-C4' energy: -28.953
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -23.725
tors. eta vs tors. theta energy: -45.412
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: 5, replica: 8
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -538.231313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.231313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.545775 (E_RNA)
where:
Base-Base interactions energy: -392.430
where: short stacking energy: -158.621
Base-Backbone interact. energy: -0.037
local terms energy: -146.079581
where:
bonds (distance) C4'-P energy: -19.457
bonds (distance) P-C4' energy: -25.843
flat angles C4'-P-C4' energy: -32.491
flat angles P-C4'-P energy: -24.261
tors. eta vs tors. theta energy: -44.027
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: 6, replica: 7
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -534.718805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.718805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.917565 (E_RNA)
where:
Base-Base interactions energy: -385.810
where: short stacking energy: -156.049
Base-Backbone interact. energy: -0.361
local terms energy: -148.746768
where:
bonds (distance) C4'-P energy: -22.716
bonds (distance) P-C4' energy: -23.307
flat angles C4'-P-C4' energy: -32.549
flat angles P-C4'-P energy: -21.124
tors. eta vs tors. theta energy: -49.051
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -528.152415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.152415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.347140 (E_RNA)
where:
Base-Base interactions energy: -377.728
where: short stacking energy: -145.515
Base-Backbone interact. energy: -0.123
local terms energy: -150.567224
where:
bonds (distance) C4'-P energy: -24.383
bonds (distance) P-C4' energy: -22.052
flat angles C4'-P-C4' energy: -34.477
flat angles P-C4'-P energy: -22.198
tors. eta vs tors. theta energy: -47.458
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -534.604292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.604292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.033366 (E_RNA)
where:
Base-Base interactions energy: -386.134
where: short stacking energy: -157.164
Base-Backbone interact. energy: -0.160
local terms energy: -148.738967
where:
bonds (distance) C4'-P energy: -17.466
bonds (distance) P-C4' energy: -24.061
flat angles C4'-P-C4' energy: -32.673
flat angles P-C4'-P energy: -23.938
tors. eta vs tors. theta energy: -50.600
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: 9, replica: 1
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -508.274732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.274732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.520931 (E_RNA)
where:
Base-Base interactions energy: -364.682
where: short stacking energy: -147.944
Base-Backbone interact. energy: -0.029
local terms energy: -145.710974
where:
bonds (distance) C4'-P energy: -24.069
bonds (distance) P-C4' energy: -31.677
flat angles C4'-P-C4' energy: -29.664
flat angles P-C4'-P energy: -15.690
tors. eta vs tors. theta energy: -44.610
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -464.188183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.188183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.033679 (E_RNA)
where:
Base-Base interactions energy: -335.105
where: short stacking energy: -126.543
Base-Backbone interact. energy: 0.392
local terms energy: -130.320535
where:
bonds (distance) C4'-P energy: -27.874
bonds (distance) P-C4' energy: -19.564
flat angles C4'-P-C4' energy: -27.896
flat angles P-C4'-P energy: -17.889
tors. eta vs tors. theta energy: -37.097
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -577.193389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.193389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.443369 (E_RNA)
where:
Base-Base interactions energy: -408.385
where: short stacking energy: -163.720
Base-Backbone interact. energy: -0.008
local terms energy: -169.100896
where:
bonds (distance) C4'-P energy: -29.282
bonds (distance) P-C4' energy: -29.637
flat angles C4'-P-C4' energy: -34.316
flat angles P-C4'-P energy: -25.663
tors. eta vs tors. theta energy: -50.202
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -574.309318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.309318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.132746 (E_RNA)
where:
Base-Base interactions energy: -410.015
where: short stacking energy: -169.427
Base-Backbone interact. energy: -0.432
local terms energy: -164.685965
where:
bonds (distance) C4'-P energy: -30.257
bonds (distance) P-C4' energy: -27.135
flat angles C4'-P-C4' energy: -34.730
flat angles P-C4'-P energy: -21.332
tors. eta vs tors. theta energy: -51.233
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -547.372373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.372373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.694219 (E_RNA)
where:
Base-Base interactions energy: -393.406
where: short stacking energy: -150.713
Base-Backbone interact. energy: -0.042
local terms energy: -154.245850
where:
bonds (distance) C4'-P energy: -27.302
bonds (distance) P-C4' energy: -23.195
flat angles C4'-P-C4' energy: -33.610
flat angles P-C4'-P energy: -24.253
tors. eta vs tors. theta energy: -45.886
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: 262
Temperature: 1.050000
Total energy: -553.106021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.106021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.317993 (E_RNA)
where:
Base-Base interactions energy: -398.889
where: short stacking energy: -157.272
Base-Backbone interact. energy: -0.162
local terms energy: -156.773576
where:
bonds (distance) C4'-P energy: -25.959
bonds (distance) P-C4' energy: -31.401
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -22.990
tors. eta vs tors. theta energy: -48.115
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -538.660792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.660792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.854471 (E_RNA)
where:
Base-Base interactions energy: -392.177
where: short stacking energy: -153.882
Base-Backbone interact. energy: -0.789
local terms energy: -145.888746
where:
bonds (distance) C4'-P energy: -28.407
bonds (distance) P-C4' energy: -26.153
flat angles C4'-P-C4' energy: -29.813
flat angles P-C4'-P energy: -14.648
tors. eta vs tors. theta energy: -46.868
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: 6, replica: 8
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -532.950267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.950267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.147921 (E_RNA)
where:
Base-Base interactions energy: -381.543
where: short stacking energy: -147.328
Base-Backbone interact. energy: -0.297
local terms energy: -151.307813
where:
bonds (distance) C4'-P energy: -31.709
bonds (distance) P-C4' energy: -25.223
flat angles C4'-P-C4' energy: -30.835
flat angles P-C4'-P energy: -16.893
tors. eta vs tors. theta energy: -46.647
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: 9
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -527.324759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.324759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.570997 (E_RNA)
where:
Base-Base interactions energy: -373.329
where: short stacking energy: -142.772
Base-Backbone interact. energy: -0.335
local terms energy: -153.906544
where:
bonds (distance) C4'-P energy: -25.567
bonds (distance) P-C4' energy: -26.279
flat angles C4'-P-C4' energy: -32.115
flat angles P-C4'-P energy: -21.630
tors. eta vs tors. theta energy: -48.316
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: 5
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -519.720693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.720693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.118041 (E_RNA)
where:
Base-Base interactions energy: -373.910
where: short stacking energy: -148.318
Base-Backbone interact. energy: 0.166
local terms energy: -146.710117
where:
bonds (distance) C4'-P energy: -24.730
bonds (distance) P-C4' energy: -26.550
flat angles C4'-P-C4' energy: -28.887
flat angles P-C4'-P energy: -17.409
tors. eta vs tors. theta energy: -49.134
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -507.154548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.154548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.676726 (E_RNA)
where:
Base-Base interactions energy: -370.638
where: short stacking energy: -138.286
Base-Backbone interact. energy: -0.066
local terms energy: -136.973033
where:
bonds (distance) C4'-P energy: -28.124
bonds (distance) P-C4' energy: -19.768
flat angles C4'-P-C4' energy: -26.404
flat angles P-C4'-P energy: -21.573
tors. eta vs tors. theta energy: -41.105
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -479.211689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.211689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.486336 (E_RNA)
where:
Base-Base interactions energy: -357.607
where: short stacking energy: -135.666
Base-Backbone interact. energy: -0.394
local terms energy: -121.485000
where:
bonds (distance) C4'-P energy: -16.423
bonds (distance) P-C4' energy: -27.781
flat angles C4'-P-C4' energy: -27.768
flat angles P-C4'-P energy: -11.235
tors. eta vs tors. theta energy: -38.278
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -577.337755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.337755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.670407 (E_RNA)
where:
Base-Base interactions energy: -414.144
where: short stacking energy: -170.004
Base-Backbone interact. energy: -0.002
local terms energy: -164.229889
where:
bonds (distance) C4'-P energy: -24.012
bonds (distance) P-C4' energy: -31.663
flat angles C4'-P-C4' energy: -33.217
flat angles P-C4'-P energy: -25.040
tors. eta vs tors. theta energy: -50.298
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -570.232025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.232025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.691450 (E_RNA)
where:
Base-Base interactions energy: -406.121
where: short stacking energy: -163.881
Base-Backbone interact. energy: -0.001
local terms energy: -164.569369
where:
bonds (distance) C4'-P energy: -31.916
bonds (distance) P-C4' energy: -26.679
flat angles C4'-P-C4' energy: -32.069
flat angles P-C4'-P energy: -22.126
tors. eta vs tors. theta energy: -51.779
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -538.562139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.562139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.864269 (E_RNA)
where:
Base-Base interactions energy: -392.173
where: short stacking energy: -155.648
Base-Backbone interact. energy: -0.003
local terms energy: -146.687953
where:
bonds (distance) C4'-P energy: -24.181
bonds (distance) P-C4' energy: -27.792
flat angles C4'-P-C4' energy: -25.342
flat angles P-C4'-P energy: -23.065
tors. eta vs tors. theta energy: -46.309
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: 7
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -552.550564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.550564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.733102 (E_RNA)
where:
Base-Base interactions energy: -400.697
where: short stacking energy: -158.935
Base-Backbone interact. energy: -0.001
local terms energy: -152.035702
where:
bonds (distance) C4'-P energy: -24.292
bonds (distance) P-C4' energy: -20.949
flat angles C4'-P-C4' energy: -33.815
flat angles P-C4'-P energy: -25.101
tors. eta vs tors. theta energy: -47.879
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -541.890961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.890961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.100292 (E_RNA)
where:
Base-Base interactions energy: -396.658
where: short stacking energy: -156.739
Base-Backbone interact. energy: -0.049
local terms energy: -145.393257
where:
bonds (distance) C4'-P energy: -27.008
bonds (distance) P-C4' energy: -23.091
flat angles C4'-P-C4' energy: -31.557
flat angles P-C4'-P energy: -18.354
tors. eta vs tors. theta energy: -45.382
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: 9
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -543.428265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.428265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.546205 (E_RNA)
where:
Base-Base interactions energy: -386.948
where: short stacking energy: -152.085
Base-Backbone interact. energy: -0.149
local terms energy: -156.448831
where:
bonds (distance) C4'-P energy: -29.511
bonds (distance) P-C4' energy: -25.749
flat angles C4'-P-C4' energy: -32.771
flat angles P-C4'-P energy: -21.748
tors. eta vs tors. theta energy: -46.671
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: 7, replica: 8
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -524.369824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.369824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.001318 (E_RNA)
where:
Base-Base interactions energy: -385.658
where: short stacking energy: -148.571
Base-Backbone interact. energy: -0.011
local terms energy: -139.332648
where:
bonds (distance) C4'-P energy: -21.326
bonds (distance) P-C4' energy: -16.174
flat angles C4'-P-C4' energy: -32.215
flat angles P-C4'-P energy: -24.242
tors. eta vs tors. theta energy: -45.376
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: 263
Temperature: 1.250000
Total energy: -508.603973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.603973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.260817 (E_RNA)
where:
Base-Base interactions energy: -370.249
where: short stacking energy: -149.418
Base-Backbone interact. energy: -0.062
local terms energy: -140.673061
where:
bonds (distance) C4'-P energy: -18.402
bonds (distance) P-C4' energy: -28.822
flat angles C4'-P-C4' energy: -25.051
flat angles P-C4'-P energy: -21.197
tors. eta vs tors. theta energy: -47.201
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -516.617293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.617293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.271132 (E_RNA)
where:
Base-Base interactions energy: -372.997
where: short stacking energy: -152.876
Base-Backbone interact. energy: -0.043
local terms energy: -144.577160
where:
bonds (distance) C4'-P energy: -22.424
bonds (distance) P-C4' energy: -18.433
flat angles C4'-P-C4' energy: -33.169
flat angles P-C4'-P energy: -23.295
tors. eta vs tors. theta energy: -47.257
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -453.493826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.493826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.996397 (E_RNA)
where:
Base-Base interactions energy: -336.204
where: short stacking energy: -124.882
Base-Backbone interact. energy: -0.523
local terms energy: -124.269460
where:
bonds (distance) C4'-P energy: -20.494
bonds (distance) P-C4' energy: -24.718
flat angles C4'-P-C4' energy: -24.943
flat angles P-C4'-P energy: -17.965
tors. eta vs tors. theta energy: -36.151
Dist. restrs. and SS energy: 7.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -581.272770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.272770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.338261 (E_RNA)
where:
Base-Base interactions energy: -413.339
where: short stacking energy: -164.982
Base-Backbone interact. energy: -0.579
local terms energy: -168.380751
where:
bonds (distance) C4'-P energy: -30.681
bonds (distance) P-C4' energy: -32.221
flat angles C4'-P-C4' energy: -30.169
flat angles P-C4'-P energy: -24.983
tors. eta vs tors. theta energy: -50.327
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -557.537293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.537293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.702188 (E_RNA)
where:
Base-Base interactions energy: -408.072
where: short stacking energy: -156.824
Base-Backbone interact. energy: -0.001
local terms energy: -149.629851
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -21.744
flat angles C4'-P-C4' energy: -31.096
flat angles P-C4'-P energy: -22.916
tors. eta vs tors. theta energy: -48.757
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -561.708347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.708347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.804292 (E_RNA)
where:
Base-Base interactions energy: -407.203
where: short stacking energy: -161.684
Base-Backbone interact. energy: -0.046
local terms energy: -154.555156
where:
bonds (distance) C4'-P energy: -18.805
bonds (distance) P-C4' energy: -27.730
flat angles C4'-P-C4' energy: -34.612
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -51.052
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: 4, replica: 3
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -538.729091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.729091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.966802 (E_RNA)
where:
Base-Base interactions energy: -391.956
where: short stacking energy: -151.975
Base-Backbone interact. energy: -0.418
local terms energy: -146.592301
where:
bonds (distance) C4'-P energy: -28.098
bonds (distance) P-C4' energy: -28.759
flat angles C4'-P-C4' energy: -24.450
flat angles P-C4'-P energy: -22.018
tors. eta vs tors. theta energy: -43.268
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: 9
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -551.316281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.316281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.701960 (E_RNA)
where:
Base-Base interactions energy: -404.265
where: short stacking energy: -159.969
Base-Backbone interact. energy: -0.001
local terms energy: -147.435947
where:
bonds (distance) C4'-P energy: -17.527
bonds (distance) P-C4' energy: -24.655
flat angles C4'-P-C4' energy: -34.831
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -50.738
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -541.393928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.393928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.770999 (E_RNA)
where:
Base-Base interactions energy: -388.969
where: short stacking energy: -151.001
Base-Backbone interact. energy: -0.002
local terms energy: -152.799498
where:
bonds (distance) C4'-P energy: -27.502
bonds (distance) P-C4' energy: -27.548
flat angles C4'-P-C4' energy: -25.248
flat angles P-C4'-P energy: -24.319
tors. eta vs tors. theta energy: -48.182
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: 8
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -528.799617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.799617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.119557 (E_RNA)
where:
Base-Base interactions energy: -384.051
where: short stacking energy: -148.984
Base-Backbone interact. energy: -0.002
local terms energy: -145.066579
where:
bonds (distance) C4'-P energy: -17.492
bonds (distance) P-C4' energy: -28.588
flat angles C4'-P-C4' energy: -29.943
flat angles P-C4'-P energy: -23.414
tors. eta vs tors. theta energy: -45.629
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -509.130319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.130319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.748442 (E_RNA)
where:
Base-Base interactions energy: -372.723
where: short stacking energy: -156.388
Base-Backbone interact. energy: -0.010
local terms energy: -138.065213
where:
bonds (distance) C4'-P energy: -18.897
bonds (distance) P-C4' energy: -24.031
flat angles C4'-P-C4' energy: -28.081
flat angles P-C4'-P energy: -25.143
tors. eta vs tors. theta energy: -41.913
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -518.267533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.267533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.618748 (E_RNA)
where:
Base-Base interactions energy: -377.262
where: short stacking energy: -150.390
Base-Backbone interact. energy: -0.006
local terms energy: -142.751795
where:
bonds (distance) C4'-P energy: -17.085
bonds (distance) P-C4' energy: -29.968
flat angles C4'-P-C4' energy: -27.952
flat angles P-C4'-P energy: -18.738
tors. eta vs tors. theta energy: -49.009
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -444.545133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.545133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.504514 (E_RNA)
where:
Base-Base interactions energy: -319.227
where: short stacking energy: -117.280
Base-Backbone interact. energy: -0.252
local terms energy: -127.025806
where:
bonds (distance) C4'-P energy: -23.440
bonds (distance) P-C4' energy: -25.736
flat angles C4'-P-C4' energy: -27.194
flat angles P-C4'-P energy: -16.572
tors. eta vs tors. theta energy: -34.083
Dist. restrs. and SS energy: 1.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -576.493877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.493877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.783795 (E_RNA)
where:
Base-Base interactions energy: -416.830
where: short stacking energy: -167.303
Base-Backbone interact. energy: -0.001
local terms energy: -160.053501
where:
bonds (distance) C4'-P energy: -25.523
bonds (distance) P-C4' energy: -27.701
flat angles C4'-P-C4' energy: -33.183
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -51.050
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -566.516304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.516304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.788936 (E_RNA)
where:
Base-Base interactions energy: -412.609
where: short stacking energy: -168.894
Base-Backbone interact. energy: -0.008
local terms energy: -154.171872
where:
bonds (distance) C4'-P energy: -26.389
bonds (distance) P-C4' energy: -27.946
flat angles C4'-P-C4' energy: -27.535
flat angles P-C4'-P energy: -21.530
tors. eta vs tors. theta energy: -50.772
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -548.510168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.510168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.602497 (E_RNA)
where:
Base-Base interactions energy: -394.663
where: short stacking energy: -155.909
Base-Backbone interact. energy: -0.684
local terms energy: -153.672438
where:
bonds (distance) C4'-P energy: -27.187
bonds (distance) P-C4' energy: -29.259
flat angles C4'-P-C4' energy: -32.653
flat angles P-C4'-P energy: -20.180
tors. eta vs tors. theta energy: -44.394
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -556.589630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.589630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.900499 (E_RNA)
where:
Base-Base interactions energy: -393.448
where: short stacking energy: -158.173
Base-Backbone interact. energy: -0.082
local terms energy: -163.371057
where:
bonds (distance) C4'-P energy: -29.936
bonds (distance) P-C4' energy: -31.316
flat angles C4'-P-C4' energy: -30.048
flat angles P-C4'-P energy: -24.287
tors. eta vs tors. theta energy: -47.785
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: 5, replica: 3
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -541.352063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.352063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.512164 (E_RNA)
where:
Base-Base interactions energy: -394.603
where: short stacking energy: -151.180
Base-Backbone interact. energy: -0.022
local terms energy: -146.886884
where:
bonds (distance) C4'-P energy: -26.010
bonds (distance) P-C4' energy: -24.981
flat angles C4'-P-C4' energy: -29.672
flat angles P-C4'-P energy: -19.293
tors. eta vs tors. theta energy: -46.931
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: 8
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -530.906067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.906067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.548834 (E_RNA)
where:
Base-Base interactions energy: -379.475
where: short stacking energy: -151.795
Base-Backbone interact. energy: -0.011
local terms energy: -152.063599
where:
bonds (distance) C4'-P energy: -25.086
bonds (distance) P-C4' energy: -30.706
flat angles C4'-P-C4' energy: -25.564
flat angles P-C4'-P energy: -26.219
tors. eta vs tors. theta energy: -44.489
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -529.506581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.506581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.029667 (E_RNA)
where:
Base-Base interactions energy: -375.267
where: short stacking energy: -154.392
Base-Backbone interact. energy: -0.001
local terms energy: -154.762143
where:
bonds (distance) C4'-P energy: -22.137
bonds (distance) P-C4' energy: -29.200
flat angles C4'-P-C4' energy: -32.148
flat angles P-C4'-P energy: -24.088
tors. eta vs tors. theta energy: -47.189
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: 5
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -517.680496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.680496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.670373 (E_RNA)
where:
Base-Base interactions energy: -383.983
where: short stacking energy: -152.622
Base-Backbone interact. energy: -0.026
local terms energy: -134.662082
where:
bonds (distance) C4'-P energy: -24.351
bonds (distance) P-C4' energy: -22.988
flat angles C4'-P-C4' energy: -28.542
flat angles P-C4'-P energy: -14.865
tors. eta vs tors. theta energy: -43.916
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -507.763029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.763029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.332141 (E_RNA)
where:
Base-Base interactions energy: -381.201
where: short stacking energy: -142.810
Base-Backbone interact. energy: -0.313
local terms energy: -126.818091
where:
bonds (distance) C4'-P energy: -14.826
bonds (distance) P-C4' energy: -26.617
flat angles C4'-P-C4' energy: -24.848
flat angles P-C4'-P energy: -16.245
tors. eta vs tors. theta energy: -44.282
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -452.325626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.325626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.152788 (E_RNA)
where:
Base-Base interactions energy: -329.008
where: short stacking energy: -121.032
Base-Backbone interact. energy: 1.904
local terms energy: -126.048805
where:
bonds (distance) C4'-P energy: -25.736
bonds (distance) P-C4' energy: -23.720
flat angles C4'-P-C4' energy: -20.112
flat angles P-C4'-P energy: -20.779
tors. eta vs tors. theta energy: -35.702
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: 1, replica: 7
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -567.128138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.128138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.731229 (E_RNA)
where:
Base-Base interactions energy: -403.516
where: short stacking energy: -159.809
Base-Backbone interact. energy: -0.001
local terms energy: -164.214319
where:
bonds (distance) C4'-P energy: -26.739
bonds (distance) P-C4' energy: -33.088
flat angles C4'-P-C4' energy: -33.531
flat angles P-C4'-P energy: -24.692
tors. eta vs tors. theta energy: -46.163
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -566.285690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.285690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.923238 (E_RNA)
where:
Base-Base interactions energy: -399.173
where: short stacking energy: -159.552
Base-Backbone interact. energy: -0.000
local terms energy: -167.873711
where:
bonds (distance) C4'-P energy: -25.642
bonds (distance) P-C4' energy: -30.004
flat angles C4'-P-C4' energy: -35.294
flat angles P-C4'-P energy: -27.847
tors. eta vs tors. theta energy: -49.087
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -572.283034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.283034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.531592 (E_RNA)
where:
Base-Base interactions energy: -407.773
where: short stacking energy: -169.895
Base-Backbone interact. energy: -0.006
local terms energy: -164.751880
where:
bonds (distance) C4'-P energy: -22.122
bonds (distance) P-C4' energy: -32.514
flat angles C4'-P-C4' energy: -30.982
flat angles P-C4'-P energy: -27.954
tors. eta vs tors. theta energy: -51.179
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: 266
Temperature: 1.050000
Total energy: -556.430703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.430703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.763214 (E_RNA)
where:
Base-Base interactions energy: -400.301
where: short stacking energy: -163.210
Base-Backbone interact. energy: -0.015
local terms energy: -156.447199
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -27.231
flat angles C4'-P-C4' energy: -31.721
flat angles P-C4'-P energy: -23.077
tors. eta vs tors. theta energy: -50.299
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: 5, replica: 8
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -548.784534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.784534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.119522 (E_RNA)
where:
Base-Base interactions energy: -397.990
where: short stacking energy: -152.816
Base-Backbone interact. energy: -0.201
local terms energy: -150.929082
where:
bonds (distance) C4'-P energy: -24.168
bonds (distance) P-C4' energy: -22.746
flat angles C4'-P-C4' energy: -31.761
flat angles P-C4'-P energy: -25.516
tors. eta vs tors. theta energy: -46.739
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -536.541283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.541283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.144273 (E_RNA)
where:
Base-Base interactions energy: -391.703
where: short stacking energy: -153.336
Base-Backbone interact. energy: -0.001
local terms energy: -145.440275
where:
bonds (distance) C4'-P energy: -23.333
bonds (distance) P-C4' energy: -21.513
flat angles C4'-P-C4' energy: -31.878
flat angles P-C4'-P energy: -19.795
tors. eta vs tors. theta energy: -48.921
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -530.537681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.537681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.207091 (E_RNA)
where:
Base-Base interactions energy: -381.447
where: short stacking energy: -146.095
Base-Backbone interact. energy: -0.023
local terms energy: -149.736919
where:
bonds (distance) C4'-P energy: -29.055
bonds (distance) P-C4' energy: -23.910
flat angles C4'-P-C4' energy: -31.649
flat angles P-C4'-P energy: -20.601
tors. eta vs tors. theta energy: -44.522
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -504.200834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.200834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.519443 (E_RNA)
where:
Base-Base interactions energy: -371.310
where: short stacking energy: -147.991
Base-Backbone interact. energy: 0.531
local terms energy: -133.740534
where:
bonds (distance) C4'-P energy: -21.266
bonds (distance) P-C4' energy: -24.643
flat angles C4'-P-C4' energy: -28.579
flat angles P-C4'-P energy: -12.292
tors. eta vs tors. theta energy: -46.961
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: 9, replica: 1
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -505.645764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.645764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.494901 (E_RNA)
where:
Base-Base interactions energy: -368.700
where: short stacking energy: -142.268
Base-Backbone interact. energy: -0.023
local terms energy: -137.771257
where:
bonds (distance) C4'-P energy: -23.913
bonds (distance) P-C4' energy: -23.144
flat angles C4'-P-C4' energy: -23.987
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -44.921
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -432.148287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.148287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.049595 (E_RNA)
where:
Base-Base interactions energy: -317.198
where: short stacking energy: -119.423
Base-Backbone interact. energy: -0.284
local terms energy: -121.567389
where:
bonds (distance) C4'-P energy: -26.045
bonds (distance) P-C4' energy: -20.040
flat angles C4'-P-C4' energy: -28.531
flat angles P-C4'-P energy: -14.677
tors. eta vs tors. theta energy: -32.274
Dist. restrs. and SS energy: 6.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -574.806505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.806505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.137305 (E_RNA)
where:
Base-Base interactions energy: -410.242
where: short stacking energy: -162.838
Base-Backbone interact. energy: -0.002
local terms energy: -164.893162
where:
bonds (distance) C4'-P energy: -25.677
bonds (distance) P-C4' energy: -30.210
flat angles C4'-P-C4' energy: -35.823
flat angles P-C4'-P energy: -23.864
tors. eta vs tors. theta energy: -49.318
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -567.593574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.593574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.859380 (E_RNA)
where:
Base-Base interactions energy: -409.816
where: short stacking energy: -161.450
Base-Backbone interact. energy: -0.240
local terms energy: -158.913457
where:
bonds (distance) C4'-P energy: -24.741
bonds (distance) P-C4' energy: -27.274
flat angles C4'-P-C4' energy: -33.379
flat angles P-C4'-P energy: -24.107
tors. eta vs tors. theta energy: -49.413
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -562.748484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.748484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.949626 (E_RNA)
where:
Base-Base interactions energy: -412.453
where: short stacking energy: -164.938
Base-Backbone interact. energy: -0.120
local terms energy: -152.467260
where:
bonds (distance) C4'-P energy: -19.528
bonds (distance) P-C4' energy: -27.828
flat angles C4'-P-C4' energy: -30.528
flat angles P-C4'-P energy: -24.808
tors. eta vs tors. theta energy: -49.776
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -545.568755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.568755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.910638 (E_RNA)
where:
Base-Base interactions energy: -388.471
where: short stacking energy: -154.372
Base-Backbone interact. energy: -0.716
local terms energy: -156.724008
where:
bonds (distance) C4'-P energy: -25.521
bonds (distance) P-C4' energy: -26.844
flat angles C4'-P-C4' energy: -33.550
flat angles P-C4'-P energy: -24.662
tors. eta vs tors. theta energy: -46.147
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -546.286024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.286024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.403963 (E_RNA)
where:
Base-Base interactions energy: -398.331
where: short stacking energy: -153.498
Base-Backbone interact. energy: -0.225
local terms energy: -147.847822
where:
bonds (distance) C4'-P energy: -21.483
bonds (distance) P-C4' energy: -30.469
flat angles C4'-P-C4' energy: -29.055
flat angles P-C4'-P energy: -21.855
tors. eta vs tors. theta energy: -44.986
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: 4
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -528.801618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.801618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.186094 (E_RNA)
where:
Base-Base interactions energy: -381.727
where: short stacking energy: -150.434
Base-Backbone interact. energy: -0.290
local terms energy: -147.169632
where:
bonds (distance) C4'-P energy: -26.355
bonds (distance) P-C4' energy: -26.496
flat angles C4'-P-C4' energy: -27.505
flat angles P-C4'-P energy: -19.678
tors. eta vs tors. theta energy: -47.135
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: 7, replica: 3
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -521.755662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.755662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.907340 (E_RNA)
where:
Base-Base interactions energy: -374.252
where: short stacking energy: -141.505
Base-Backbone interact. energy: -0.366
local terms energy: -148.302157
where:
bonds (distance) C4'-P energy: -27.235
bonds (distance) P-C4' energy: -30.046
flat angles C4'-P-C4' energy: -28.200
flat angles P-C4'-P energy: -21.436
tors. eta vs tors. theta energy: -41.385
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -508.137292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.137292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.545117 (E_RNA)
where:
Base-Base interactions energy: -377.578
where: short stacking energy: -144.949
Base-Backbone interact. energy: -0.005
local terms energy: -130.962204
where:
bonds (distance) C4'-P energy: -13.206
bonds (distance) P-C4' energy: -25.272
flat angles C4'-P-C4' energy: -29.127
flat angles P-C4'-P energy: -16.770
tors. eta vs tors. theta energy: -46.587
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -489.968885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.968885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.570817 (E_RNA)
where:
Base-Base interactions energy: -363.637
where: short stacking energy: -133.429
Base-Backbone interact. energy: 1.054
local terms energy: -127.987532
where:
bonds (distance) C4'-P energy: -13.120
bonds (distance) P-C4' energy: -22.616
flat angles C4'-P-C4' energy: -27.774
flat angles P-C4'-P energy: -20.953
tors. eta vs tors. theta energy: -43.525
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: 6
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -442.902734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.902734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.706127 (E_RNA)
where:
Base-Base interactions energy: -328.577
where: short stacking energy: -116.893
Base-Backbone interact. energy: -0.036
local terms energy: -119.093344
where:
bonds (distance) C4'-P energy: -23.185
bonds (distance) P-C4' energy: -22.492
flat angles C4'-P-C4' energy: -24.167
flat angles P-C4'-P energy: -13.765
tors. eta vs tors. theta energy: -35.484
Dist. restrs. and SS energy: 4.803 (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: 10
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -577.077317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.077317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.221274 (E_RNA)
where:
Base-Base interactions energy: -412.027
where: short stacking energy: -161.021
Base-Backbone interact. energy: -0.237
local terms energy: -165.210920
where:
bonds (distance) C4'-P energy: -26.915
bonds (distance) P-C4' energy: -32.553
flat angles C4'-P-C4' energy: -33.545
flat angles P-C4'-P energy: -24.011
tors. eta vs tors. theta energy: -48.188
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -567.717200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.717200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.876576 (E_RNA)
where:
Base-Base interactions energy: -406.284
where: short stacking energy: -156.798
Base-Backbone interact. energy: -0.239
local terms energy: -161.354450
where:
bonds (distance) C4'-P energy: -27.739
bonds (distance) P-C4' energy: -27.296
flat angles C4'-P-C4' energy: -34.300
flat angles P-C4'-P energy: -22.909
tors. eta vs tors. theta energy: -49.110
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: 9
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -556.394888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.394888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.825610 (E_RNA)
where:
Base-Base interactions energy: -392.512
where: short stacking energy: -155.474
Base-Backbone interact. energy: 3.120
local terms energy: -167.433601
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -30.212
flat angles C4'-P-C4' energy: -33.207
flat angles P-C4'-P energy: -23.635
tors. eta vs tors. theta energy: -50.261
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -554.730726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.730726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.142691 (E_RNA)
where:
Base-Base interactions energy: -408.821
where: short stacking energy: -163.116
Base-Backbone interact. energy: 0.090
local terms energy: -146.411601
where:
bonds (distance) C4'-P energy: -17.680
bonds (distance) P-C4' energy: -29.414
flat angles C4'-P-C4' energy: -27.938
flat angles P-C4'-P energy: -19.056
tors. eta vs tors. theta energy: -52.325
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -542.289226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.289226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.887448 (E_RNA)
where:
Base-Base interactions energy: -390.224
where: short stacking energy: -151.805
Base-Backbone interact. energy: -0.002
local terms energy: -153.051982
where:
bonds (distance) C4'-P energy: -27.908
bonds (distance) P-C4' energy: -25.684
flat angles C4'-P-C4' energy: -26.071
flat angles P-C4'-P energy: -23.589
tors. eta vs tors. theta energy: -49.799
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -539.467052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.467052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.807401 (E_RNA)
where:
Base-Base interactions energy: -391.793
where: short stacking energy: -162.099
Base-Backbone interact. energy: -0.077
local terms energy: -147.937595
where:
bonds (distance) C4'-P energy: -26.230
bonds (distance) P-C4' energy: -22.973
flat angles C4'-P-C4' energy: -30.332
flat angles P-C4'-P energy: -18.058
tors. eta vs tors. theta energy: -50.344
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: 268
Temperature: 1.200000
Total energy: -531.744164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.744164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.349255 (E_RNA)
where:
Base-Base interactions energy: -390.925
where: short stacking energy: -155.403
Base-Backbone interact. energy: -0.213
local terms energy: -141.333950
where:
bonds (distance) C4'-P energy: -28.001
bonds (distance) P-C4' energy: -12.644
flat angles C4'-P-C4' energy: -28.159
flat angles P-C4'-P energy: -22.408
tors. eta vs tors. theta energy: -50.121
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -538.162023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.162023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.457340 (E_RNA)
where:
Base-Base interactions energy: -397.498
where: short stacking energy: -155.771
Base-Backbone interact. energy: -0.075
local terms energy: -140.884713
where:
bonds (distance) C4'-P energy: -23.789
bonds (distance) P-C4' energy: -26.902
flat angles C4'-P-C4' energy: -25.554
flat angles P-C4'-P energy: -18.349
tors. eta vs tors. theta energy: -46.290
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: 9, replica: 5
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -501.393092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.393092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.843892 (E_RNA)
where:
Base-Base interactions energy: -367.259
where: short stacking energy: -143.620
Base-Backbone interact. energy: -0.155
local terms energy: -134.430171
where:
bonds (distance) C4'-P energy: -23.013
bonds (distance) P-C4' energy: -21.966
flat angles C4'-P-C4' energy: -25.270
flat angles P-C4'-P energy: -19.903
tors. eta vs tors. theta energy: -44.278
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: 10, replica: 6
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -481.319690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.319690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.320900 (E_RNA)
where:
Base-Base interactions energy: -357.007
where: short stacking energy: -139.175
Base-Backbone interact. energy: -0.715
local terms energy: -125.555431
where:
bonds (distance) C4'-P energy: -17.936
bonds (distance) P-C4' energy: -22.248
flat angles C4'-P-C4' energy: -27.681
flat angles P-C4'-P energy: -15.889
tors. eta vs tors. theta energy: -41.801
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -570.634180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.634180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.022323 (E_RNA)
where:
Base-Base interactions energy: -410.818
where: short stacking energy: -164.741
Base-Backbone interact. energy: -0.001
local terms energy: -160.438240
where:
bonds (distance) C4'-P energy: -30.217
bonds (distance) P-C4' energy: -23.114
flat angles C4'-P-C4' energy: -30.413
flat angles P-C4'-P energy: -27.739
tors. eta vs tors. theta energy: -48.955
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -565.573996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.573996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.079404 (E_RNA)
where:
Base-Base interactions energy: -405.182
where: short stacking energy: -160.775
Base-Backbone interact. energy: -0.013
local terms energy: -160.883933
where:
bonds (distance) C4'-P energy: -28.877
bonds (distance) P-C4' energy: -25.369
flat angles C4'-P-C4' energy: -30.869
flat angles P-C4'-P energy: -23.993
tors. eta vs tors. theta energy: -51.776
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: 269
Temperature: 1.000000
Total energy: -563.788945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.788945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.923231 (E_RNA)
where:
Base-Base interactions energy: -403.017
where: short stacking energy: -159.879
Base-Backbone interact. energy: -0.086
local terms energy: -160.820308
where:
bonds (distance) C4'-P energy: -25.171
bonds (distance) P-C4' energy: -33.794
flat angles C4'-P-C4' energy: -30.501
flat angles P-C4'-P energy: -22.436
tors. eta vs tors. theta energy: -48.918
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -567.176837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.176837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.534190 (E_RNA)
where:
Base-Base interactions energy: -406.793
where: short stacking energy: -160.725
Base-Backbone interact. energy: -0.000
local terms energy: -160.740804
where:
bonds (distance) C4'-P energy: -22.910
bonds (distance) P-C4' energy: -29.170
flat angles C4'-P-C4' energy: -31.340
flat angles P-C4'-P energy: -26.554
tors. eta vs tors. theta energy: -50.766
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: 2
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -547.059842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.059842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.366627 (E_RNA)
where:
Base-Base interactions energy: -396.752
where: short stacking energy: -156.327
Base-Backbone interact. energy: -0.012
local terms energy: -150.602906
where:
bonds (distance) C4'-P energy: -27.796
bonds (distance) P-C4' energy: -24.995
flat angles C4'-P-C4' energy: -27.422
flat angles P-C4'-P energy: -23.186
tors. eta vs tors. theta energy: -47.204
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: 269
Temperature: 1.150000
Total energy: -529.560989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.560989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.007186 (E_RNA)
where:
Base-Base interactions energy: -385.704
where: short stacking energy: -152.314
Base-Backbone interact. energy: -0.634
local terms energy: -143.669428
where:
bonds (distance) C4'-P energy: -22.538
bonds (distance) P-C4' energy: -19.389
flat angles C4'-P-C4' energy: -33.714
flat angles P-C4'-P energy: -21.573
tors. eta vs tors. theta energy: -46.454
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -531.233179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.233179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.528046 (E_RNA)
where:
Base-Base interactions energy: -389.928
where: short stacking energy: -148.558
Base-Backbone interact. energy: -0.082
local terms energy: -141.518148
where:
bonds (distance) C4'-P energy: -23.137
bonds (distance) P-C4' energy: -20.378
flat angles C4'-P-C4' energy: -28.051
flat angles P-C4'-P energy: -21.239
tors. eta vs tors. theta energy: -48.713
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: 8, replica: 5
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -518.939680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.939680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.950367 (E_RNA)
where:
Base-Base interactions energy: -376.521
where: short stacking energy: -146.541
Base-Backbone interact. energy: 0.080
local terms energy: -143.624695
where:
bonds (distance) C4'-P energy: -28.848
bonds (distance) P-C4' energy: -25.447
flat angles C4'-P-C4' energy: -26.288
flat angles P-C4'-P energy: -20.452
tors. eta vs tors. theta energy: -42.590
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -512.391531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.391531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.421147 (E_RNA)
where:
Base-Base interactions energy: -367.957
where: short stacking energy: -146.219
Base-Backbone interact. energy: -0.011
local terms energy: -145.452720
where:
bonds (distance) C4'-P energy: -23.394
bonds (distance) P-C4' energy: -25.121
flat angles C4'-P-C4' energy: -31.191
flat angles P-C4'-P energy: -19.041
tors. eta vs tors. theta energy: -46.705
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -469.778523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.778523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.853329 (E_RNA)
where:
Base-Base interactions energy: -346.243
where: short stacking energy: -135.612
Base-Backbone interact. energy: 5.740
local terms energy: -132.878400
where:
bonds (distance) C4'-P energy: -20.927
bonds (distance) P-C4' energy: -22.929
flat angles C4'-P-C4' energy: -31.489
flat angles P-C4'-P energy: -18.441
tors. eta vs tors. theta energy: -39.093
Dist. restrs. and SS energy: 3.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -568.279214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.279214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.548808 (E_RNA)
where:
Base-Base interactions energy: -403.711
where: short stacking energy: -160.590
Base-Backbone interact. energy: -0.001
local terms energy: -164.837294
where:
bonds (distance) C4'-P energy: -26.998
bonds (distance) P-C4' energy: -32.159
flat angles C4'-P-C4' energy: -33.975
flat angles P-C4'-P energy: -22.908
tors. eta vs tors. theta energy: -48.798
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -566.196138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.196138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.437196 (E_RNA)
where:
Base-Base interactions energy: -400.757
where: short stacking energy: -155.270
Base-Backbone interact. energy: -0.721
local terms energy: -164.959261
where:
bonds (distance) C4'-P energy: -30.278
bonds (distance) P-C4' energy: -31.742
flat angles C4'-P-C4' energy: -28.945
flat angles P-C4'-P energy: -24.559
tors. eta vs tors. theta energy: -49.435
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: 8
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -554.602428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.602428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.745447 (E_RNA)
where:
Base-Base interactions energy: -392.009
where: short stacking energy: -154.711
Base-Backbone interact. energy: -0.012
local terms energy: -162.724549
where:
bonds (distance) C4'-P energy: -29.787
bonds (distance) P-C4' energy: -33.853
flat angles C4'-P-C4' energy: -29.057
flat angles P-C4'-P energy: -20.226
tors. eta vs tors. theta energy: -49.802
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: 7
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -546.693044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.693044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.118740 (E_RNA)
where:
Base-Base interactions energy: -404.682
where: short stacking energy: -152.076
Base-Backbone interact. energy: -0.005
local terms energy: -144.283593
where:
bonds (distance) C4'-P energy: -23.684
bonds (distance) P-C4' energy: -23.289
flat angles C4'-P-C4' energy: -30.939
flat angles P-C4'-P energy: -19.440
tors. eta vs tors. theta energy: -46.931
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -544.967824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.967824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.491064 (E_RNA)
where:
Base-Base interactions energy: -395.530
where: short stacking energy: -155.984
Base-Backbone interact. energy: -0.002
local terms energy: -149.958899
where:
bonds (distance) C4'-P energy: -26.579
bonds (distance) P-C4' energy: -29.015
flat angles C4'-P-C4' energy: -27.985
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -45.686
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -540.164796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.164796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.569164 (E_RNA)
where:
Base-Base interactions energy: -384.989
where: short stacking energy: -150.166
Base-Backbone interact. energy: -0.766
local terms energy: -154.814145
where:
bonds (distance) C4'-P energy: -23.241
bonds (distance) P-C4' energy: -32.298
flat angles C4'-P-C4' energy: -28.341
flat angles P-C4'-P energy: -23.488
tors. eta vs tors. theta energy: -47.447
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: 5
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -523.994899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.994899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.228603 (E_RNA)
where:
Base-Base interactions energy: -373.430
where: short stacking energy: -143.138
Base-Backbone interact. energy: -0.082
local terms energy: -150.717084
where:
bonds (distance) C4'-P energy: -26.016
bonds (distance) P-C4' energy: -27.900
flat angles C4'-P-C4' energy: -29.715
flat angles P-C4'-P energy: -22.706
tors. eta vs tors. theta energy: -44.380
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: 8, replica: 4
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -512.794555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.794555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.138903 (E_RNA)
where:
Base-Base interactions energy: -365.663
where: short stacking energy: -139.246
Base-Backbone interact. energy: -0.390
local terms energy: -149.407706
where:
bonds (distance) C4'-P energy: -24.095
bonds (distance) P-C4' energy: -25.361
flat angles C4'-P-C4' energy: -30.447
flat angles P-C4'-P energy: -24.011
tors. eta vs tors. theta energy: -45.494
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -510.530619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.530619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.337250 (E_RNA)
where:
Base-Base interactions energy: -370.316
where: short stacking energy: -142.094
Base-Backbone interact. energy: -0.022
local terms energy: -140.999223
where:
bonds (distance) C4'-P energy: -24.866
bonds (distance) P-C4' energy: -26.132
flat angles C4'-P-C4' energy: -24.448
flat angles P-C4'-P energy: -20.784
tors. eta vs tors. theta energy: -44.769
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -498.826389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.826389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.216007 (E_RNA)
where:
Base-Base interactions energy: -362.470
where: short stacking energy: -138.193
Base-Backbone interact. energy: -0.030
local terms energy: -136.716391
where:
bonds (distance) C4'-P energy: -18.404
bonds (distance) P-C4' energy: -23.215
flat angles C4'-P-C4' energy: -26.937
flat angles P-C4'-P energy: -23.369
tors. eta vs tors. theta energy: -44.791
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: 1, replica: 9
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -581.999576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.999576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.077861 (E_RNA)
where:
Base-Base interactions energy: -407.787
where: short stacking energy: -161.569
Base-Backbone interact. energy: -0.001
local terms energy: -174.402902
where:
bonds (distance) C4'-P energy: -31.286
bonds (distance) P-C4' energy: -29.732
flat angles C4'-P-C4' energy: -37.178
flat angles P-C4'-P energy: -25.013
tors. eta vs tors. theta energy: -51.194
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -563.067880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.067880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.389817 (E_RNA)
where:
Base-Base interactions energy: -404.818
where: short stacking energy: -160.898
Base-Backbone interact. energy: -0.004
local terms energy: -158.567183
where:
bonds (distance) C4'-P energy: -22.818
bonds (distance) P-C4' energy: -32.465
flat angles C4'-P-C4' energy: -32.891
flat angles P-C4'-P energy: -23.156
tors. eta vs tors. theta energy: -47.237
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: 10
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -566.742036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.742036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.171420 (E_RNA)
where:
Base-Base interactions energy: -402.565
where: short stacking energy: -158.497
Base-Backbone interact. energy: -0.002
local terms energy: -164.603886
where:
bonds (distance) C4'-P energy: -29.169
bonds (distance) P-C4' energy: -29.307
flat angles C4'-P-C4' energy: -28.085
flat angles P-C4'-P energy: -26.761
tors. eta vs tors. theta energy: -51.282
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -552.980372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.980372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.564265 (E_RNA)
where:
Base-Base interactions energy: -392.950
where: short stacking energy: -156.236
Base-Backbone interact. energy: -0.003
local terms energy: -160.611669
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -30.269
flat angles C4'-P-C4' energy: -30.917
flat angles P-C4'-P energy: -22.704
tors. eta vs tors. theta energy: -47.572
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -545.873086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.873086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.995844 (E_RNA)
where:
Base-Base interactions energy: -411.211
where: short stacking energy: -165.840
Base-Backbone interact. energy: -0.036
local terms energy: -135.144974
where:
bonds (distance) C4'-P energy: -16.827
bonds (distance) P-C4' energy: -20.548
flat angles C4'-P-C4' energy: -27.368
flat angles P-C4'-P energy: -22.664
tors. eta vs tors. theta energy: -47.738
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -536.145657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.145657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.742388 (E_RNA)
where:
Base-Base interactions energy: -385.099
where: short stacking energy: -155.717
Base-Backbone interact. energy: -0.591
local terms energy: -152.316888
where:
bonds (distance) C4'-P energy: -18.095
bonds (distance) P-C4' energy: -28.165
flat angles C4'-P-C4' energy: -35.674
flat angles P-C4'-P energy: -21.044
tors. eta vs tors. theta energy: -49.338
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -525.314506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.314506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.593488 (E_RNA)
where:
Base-Base interactions energy: -381.523
where: short stacking energy: -149.152
Base-Backbone interact. energy: 0.438
local terms energy: -144.508752
where:
bonds (distance) C4'-P energy: -21.195
bonds (distance) P-C4' energy: -31.556
flat angles C4'-P-C4' energy: -22.579
flat angles P-C4'-P energy: -22.015
tors. eta vs tors. theta energy: -47.164
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: 4
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -519.995144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.995144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.300211 (E_RNA)
where:
Base-Base interactions energy: -381.338
where: short stacking energy: -151.129
Base-Backbone interact. energy: -0.337
local terms energy: -138.624625
where:
bonds (distance) C4'-P energy: -22.240
bonds (distance) P-C4' energy: -29.223
flat angles C4'-P-C4' energy: -24.885
flat angles P-C4'-P energy: -19.415
tors. eta vs tors. theta energy: -42.862
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: 271
Temperature: 1.300000
Total energy: -517.651472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.651472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.166245 (E_RNA)
where:
Base-Base interactions energy: -366.340
where: short stacking energy: -151.754
Base-Backbone interact. energy: -0.195
local terms energy: -151.631508
where:
bonds (distance) C4'-P energy: -22.714
bonds (distance) P-C4' energy: -30.324
flat angles C4'-P-C4' energy: -35.164
flat angles P-C4'-P energy: -19.930
tors. eta vs tors. theta energy: -43.499
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: 10, replica: 6
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -491.857980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.857980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.513806 (E_RNA)
where:
Base-Base interactions energy: -362.006
where: short stacking energy: -130.303
Base-Backbone interact. energy: -0.192
local terms energy: -130.316084
where:
bonds (distance) C4'-P energy: -16.370
bonds (distance) P-C4' energy: -28.432
flat angles C4'-P-C4' energy: -27.121
flat angles P-C4'-P energy: -16.787
tors. eta vs tors. theta energy: -41.605
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -571.763283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.763283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.027108 (E_RNA)
where:
Base-Base interactions energy: -414.981
where: short stacking energy: -162.588
Base-Backbone interact. energy: -0.007
local terms energy: -157.038957
where:
bonds (distance) C4'-P energy: -29.092
bonds (distance) P-C4' energy: -29.796
flat angles C4'-P-C4' energy: -30.768
flat angles P-C4'-P energy: -20.819
tors. eta vs tors. theta energy: -46.564
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: 2, replica: 9
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -574.971007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.971007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.175811 (E_RNA)
where:
Base-Base interactions energy: -410.455
where: short stacking energy: -163.172
Base-Backbone interact. energy: -0.446
local terms energy: -164.274210
where:
bonds (distance) C4'-P energy: -30.027
bonds (distance) P-C4' energy: -31.292
flat angles C4'-P-C4' energy: -31.597
flat angles P-C4'-P energy: -24.286
tors. eta vs tors. theta energy: -47.072
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -556.971725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.971725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.275529 (E_RNA)
where:
Base-Base interactions energy: -393.627
where: short stacking energy: -153.500
Base-Backbone interact. energy: -0.001
local terms energy: -163.647484
where:
bonds (distance) C4'-P energy: -29.101
bonds (distance) P-C4' energy: -30.449
flat angles C4'-P-C4' energy: -33.112
flat angles P-C4'-P energy: -23.169
tors. eta vs tors. theta energy: -47.817
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: 2
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -548.463988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.463988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.000037 (E_RNA)
where:
Base-Base interactions energy: -394.291
where: short stacking energy: -157.815
Base-Backbone interact. energy: -0.008
local terms energy: -154.701218
where:
bonds (distance) C4'-P energy: -25.713
bonds (distance) P-C4' energy: -26.551
flat angles C4'-P-C4' energy: -33.072
flat angles P-C4'-P energy: -21.752
tors. eta vs tors. theta energy: -47.613
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: 7
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -559.895161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.895161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.941034 (E_RNA)
where:
Base-Base interactions energy: -396.478
where: short stacking energy: -158.463
Base-Backbone interact. energy: -0.575
local terms energy: -163.888190
where:
bonds (distance) C4'-P energy: -26.363
bonds (distance) P-C4' energy: -31.596
flat angles C4'-P-C4' energy: -32.307
flat angles P-C4'-P energy: -25.032
tors. eta vs tors. theta energy: -48.591
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -535.805065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.805065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.163975 (E_RNA)
where:
Base-Base interactions energy: -388.842
where: short stacking energy: -149.899
Base-Backbone interact. energy: -0.039
local terms energy: -148.268085
where:
bonds (distance) C4'-P energy: -26.732
bonds (distance) P-C4' energy: -23.976
flat angles C4'-P-C4' energy: -26.260
flat angles P-C4'-P energy: -23.210
tors. eta vs tors. theta energy: -48.090
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -520.295542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.295542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.480298 (E_RNA)
where:
Base-Base interactions energy: -382.207
where: short stacking energy: -140.595
Base-Backbone interact. energy: -0.030
local terms energy: -138.243449
where:
bonds (distance) C4'-P energy: -23.894
bonds (distance) P-C4' energy: -20.547
flat angles C4'-P-C4' energy: -28.408
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -44.823
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: 1
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -513.074210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.074210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.615840 (E_RNA)
where:
Base-Base interactions energy: -378.420
where: short stacking energy: -149.047
Base-Backbone interact. energy: 0.613
local terms energy: -135.808258
where:
bonds (distance) C4'-P energy: -24.260
bonds (distance) P-C4' energy: -13.878
flat angles C4'-P-C4' energy: -30.768
flat angles P-C4'-P energy: -21.031
tors. eta vs tors. theta energy: -45.871
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: 9, replica: 6
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -508.856182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.856182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.764834 (E_RNA)
where:
Base-Base interactions energy: -372.085
where: short stacking energy: -146.962
Base-Backbone interact. energy: -0.059
local terms energy: -137.709286
where:
bonds (distance) C4'-P energy: -27.977
bonds (distance) P-C4' energy: -26.332
flat angles C4'-P-C4' energy: -28.916
flat angles P-C4'-P energy: -11.858
tors. eta vs tors. theta energy: -42.627
Dist. restrs. and SS energy: 0.909 (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: 272
Temperature: 1.350000
Total energy: -499.588063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.588063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.440313 (E_RNA)
where:
Base-Base interactions energy: -364.504
where: short stacking energy: -147.330
Base-Backbone interact. energy: 3.112
local terms energy: -139.048206
where:
bonds (distance) C4'-P energy: -19.105
bonds (distance) P-C4' energy: -26.681
flat angles C4'-P-C4' energy: -29.204
flat angles P-C4'-P energy: -22.700
tors. eta vs tors. theta energy: -41.358
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -586.400037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.400037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.637756 (E_RNA)
where:
Base-Base interactions energy: -414.445
where: short stacking energy: -164.255
Base-Backbone interact. energy: -0.002
local terms energy: -172.190857
where:
bonds (distance) C4'-P energy: -31.690
bonds (distance) P-C4' energy: -35.266
flat angles C4'-P-C4' energy: -30.735
flat angles P-C4'-P energy: -26.838
tors. eta vs tors. theta energy: -47.661
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: 10
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -568.159047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.159047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.601468 (E_RNA)
where:
Base-Base interactions energy: -409.725
where: short stacking energy: -161.448
Base-Backbone interact. energy: -0.083
local terms energy: -158.846183
where:
bonds (distance) C4'-P energy: -23.027
bonds (distance) P-C4' energy: -27.645
flat angles C4'-P-C4' energy: -31.166
flat angles P-C4'-P energy: -27.899
tors. eta vs tors. theta energy: -49.109
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -555.622612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.622612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.916199 (E_RNA)
where:
Base-Base interactions energy: -394.127
where: short stacking energy: -156.479
Base-Backbone interact. energy: -0.002
local terms energy: -161.786350
where:
bonds (distance) C4'-P energy: -28.968
bonds (distance) P-C4' energy: -29.968
flat angles C4'-P-C4' energy: -29.206
flat angles P-C4'-P energy: -23.223
tors. eta vs tors. theta energy: -50.422
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -549.236019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.236019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.473818 (E_RNA)
where:
Base-Base interactions energy: -391.214
where: short stacking energy: -158.754
Base-Backbone interact. energy: -0.591
local terms energy: -157.668439
where:
bonds (distance) C4'-P energy: -29.105
bonds (distance) P-C4' energy: -22.394
flat angles C4'-P-C4' energy: -35.534
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -46.501
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: 2
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -552.664845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.664845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.722047 (E_RNA)
where:
Base-Base interactions energy: -402.653
where: short stacking energy: -156.936
Base-Backbone interact. energy: -0.013
local terms energy: -150.056122
where:
bonds (distance) C4'-P energy: -19.011
bonds (distance) P-C4' energy: -27.087
flat angles C4'-P-C4' energy: -33.130
flat angles P-C4'-P energy: -21.537
tors. eta vs tors. theta energy: -49.290
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: 6, replica: 5
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -537.047614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.047614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.216799 (E_RNA)
where:
Base-Base interactions energy: -390.401
where: short stacking energy: -151.474
Base-Backbone interact. energy: -0.290
local terms energy: -146.524928
where:
bonds (distance) C4'-P energy: -24.073
bonds (distance) P-C4' energy: -24.555
flat angles C4'-P-C4' energy: -31.807
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -43.489
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: 4
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -534.480694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.480694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.886406 (E_RNA)
where:
Base-Base interactions energy: -382.104
where: short stacking energy: -147.494
Base-Backbone interact. energy: -0.413
local terms energy: -152.368614
where:
bonds (distance) C4'-P energy: -26.916
bonds (distance) P-C4' energy: -27.809
flat angles C4'-P-C4' energy: -26.820
flat angles P-C4'-P energy: -24.582
tors. eta vs tors. theta energy: -46.241
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -541.707867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.707867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.742925 (E_RNA)
where:
Base-Base interactions energy: -384.016
where: short stacking energy: -153.980
Base-Backbone interact. energy: -0.247
local terms energy: -158.480580
where:
bonds (distance) C4'-P energy: -23.005
bonds (distance) P-C4' energy: -32.961
flat angles C4'-P-C4' energy: -33.787
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -45.360
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: 9, replica: 1
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -504.776435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.776435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.599047 (E_RNA)
where:
Base-Base interactions energy: -369.214
where: short stacking energy: -152.002
Base-Backbone interact. energy: -0.039
local terms energy: -136.346428
where:
bonds (distance) C4'-P energy: -19.913
bonds (distance) P-C4' energy: -19.741
flat angles C4'-P-C4' energy: -29.437
flat angles P-C4'-P energy: -22.466
tors. eta vs tors. theta energy: -44.789
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -512.748237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.748237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.102877 (E_RNA)
where:
Base-Base interactions energy: -365.203
where: short stacking energy: -138.923
Base-Backbone interact. energy: -0.004
local terms energy: -147.896105
where:
bonds (distance) C4'-P energy: -25.721
bonds (distance) P-C4' energy: -23.996
flat angles C4'-P-C4' energy: -32.639
flat angles P-C4'-P energy: -22.893
tors. eta vs tors. theta energy: -42.648
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: 1, replica: 8
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -576.822373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.822373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.138862 (E_RNA)
where:
Base-Base interactions energy: -409.894
where: short stacking energy: -166.127
Base-Backbone interact. energy: -0.074
local terms energy: -167.170921
where:
bonds (distance) C4'-P energy: -28.798
bonds (distance) P-C4' energy: -28.575
flat angles C4'-P-C4' energy: -33.930
flat angles P-C4'-P energy: -25.135
tors. eta vs tors. theta energy: -50.733
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: 10
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -555.711151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.711151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.790973 (E_RNA)
where:
Base-Base interactions energy: -398.154
where: short stacking energy: -156.036
Base-Backbone interact. energy: -0.040
local terms energy: -157.846962
where:
bonds (distance) C4'-P energy: -28.614
bonds (distance) P-C4' energy: -28.750
flat angles C4'-P-C4' energy: -31.377
flat angles P-C4'-P energy: -23.015
tors. eta vs tors. theta energy: -46.090
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -558.927963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.927963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.281486 (E_RNA)
where:
Base-Base interactions energy: -409.047
where: short stacking energy: -162.668
Base-Backbone interact. energy: -0.124
local terms energy: -150.110988
where:
bonds (distance) C4'-P energy: -21.382
bonds (distance) P-C4' energy: -23.651
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -21.270
tors. eta vs tors. theta energy: -50.145
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -559.358741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.358741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.655262 (E_RNA)
where:
Base-Base interactions energy: -405.578
where: short stacking energy: -161.251
Base-Backbone interact. energy: -0.001
local terms energy: -154.076506
where:
bonds (distance) C4'-P energy: -24.843
bonds (distance) P-C4' energy: -28.344
flat angles C4'-P-C4' energy: -31.290
flat angles P-C4'-P energy: -22.283
tors. eta vs tors. theta energy: -47.317
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -545.197319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.197319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.445248 (E_RNA)
where:
Base-Base interactions energy: -397.109
where: short stacking energy: -153.215
Base-Backbone interact. energy: -0.003
local terms energy: -148.332441
where:
bonds (distance) C4'-P energy: -22.907
bonds (distance) P-C4' energy: -22.073
flat angles C4'-P-C4' energy: -33.525
flat angles P-C4'-P energy: -21.902
tors. eta vs tors. theta energy: -47.925
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -547.405431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.405431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.554920 (E_RNA)
where:
Base-Base interactions energy: -385.170
where: short stacking energy: -149.293
Base-Backbone interact. energy: 0.099
local terms energy: -162.669419
where:
bonds (distance) C4'-P energy: -27.467
bonds (distance) P-C4' energy: -25.734
flat angles C4'-P-C4' energy: -33.861
flat angles P-C4'-P energy: -29.348
tors. eta vs tors. theta energy: -46.260
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: 7, replica: 6
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -515.675648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.675648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.219735 (E_RNA)
where:
Base-Base interactions energy: -372.607
where: short stacking energy: -143.639
Base-Backbone interact. energy: -0.136
local terms energy: -143.476607
where:
bonds (distance) C4'-P energy: -23.946
bonds (distance) P-C4' energy: -27.170
flat angles C4'-P-C4' energy: -27.158
flat angles P-C4'-P energy: -23.297
tors. eta vs tors. theta energy: -41.906
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -516.147436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.147436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.364511 (E_RNA)
where:
Base-Base interactions energy: -373.463
where: short stacking energy: -148.432
Base-Backbone interact. energy: -0.157
local terms energy: -142.744880
where:
bonds (distance) C4'-P energy: -23.371
bonds (distance) P-C4' energy: -20.008
flat angles C4'-P-C4' energy: -30.133
flat angles P-C4'-P energy: -22.457
tors. eta vs tors. theta energy: -46.777
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: 9, replica: 3
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -511.579575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.579575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.494436 (E_RNA)
where:
Base-Base interactions energy: -378.850
where: short stacking energy: -152.701
Base-Backbone interact. energy: -0.001
local terms energy: -133.642978
where:
bonds (distance) C4'-P energy: -20.561
bonds (distance) P-C4' energy: -19.427
flat angles C4'-P-C4' energy: -28.062
flat angles P-C4'-P energy: -18.648
tors. eta vs tors. theta energy: -46.945
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -487.151095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.151095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.361912 (E_RNA)
where:
Base-Base interactions energy: -356.892
where: short stacking energy: -138.639
Base-Backbone interact. energy: -0.116
local terms energy: -130.353795
where:
bonds (distance) C4'-P energy: -23.378
bonds (distance) P-C4' energy: -16.357
flat angles C4'-P-C4' energy: -28.706
flat angles P-C4'-P energy: -20.124
tors. eta vs tors. theta energy: -41.789
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: 1, replica: 8
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -576.467713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.467713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.730672 (E_RNA)
where:
Base-Base interactions energy: -418.125
where: short stacking energy: -163.025
Base-Backbone interact. energy: -0.010
local terms energy: -158.595110
where:
bonds (distance) C4'-P energy: -28.915
bonds (distance) P-C4' energy: -23.204
flat angles C4'-P-C4' energy: -32.913
flat angles P-C4'-P energy: -22.623
tors. eta vs tors. theta energy: -50.940
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: 7
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -570.553323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.553323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.727571 (E_RNA)
where:
Base-Base interactions energy: -413.959
where: short stacking energy: -167.002
Base-Backbone interact. energy: -0.062
local terms energy: -156.706422
where:
bonds (distance) C4'-P energy: -30.279
bonds (distance) P-C4' energy: -24.346
flat angles C4'-P-C4' energy: -31.278
flat angles P-C4'-P energy: -20.005
tors. eta vs tors. theta energy: -50.798
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: 10
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -563.269888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.269888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.622247 (E_RNA)
where:
Base-Base interactions energy: -410.661
where: short stacking energy: -168.637
Base-Backbone interact. energy: -0.066
local terms energy: -154.645039
where:
bonds (distance) C4'-P energy: -26.581
bonds (distance) P-C4' energy: -25.034
flat angles C4'-P-C4' energy: -32.331
flat angles P-C4'-P energy: -20.069
tors. eta vs tors. theta energy: -50.630
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -565.164300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.164300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.280769 (E_RNA)
where:
Base-Base interactions energy: -405.744
where: short stacking energy: -163.379
Base-Backbone interact. energy: -0.049
local terms energy: -159.686419
where:
bonds (distance) C4'-P energy: -22.368
bonds (distance) P-C4' energy: -31.890
flat angles C4'-P-C4' energy: -32.447
flat angles P-C4'-P energy: -26.467
tors. eta vs tors. theta energy: -46.515
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -538.417563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.417563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.812782 (E_RNA)
where:
Base-Base interactions energy: -393.427
where: short stacking energy: -156.153
Base-Backbone interact. energy: -0.010
local terms energy: -145.814556
where:
bonds (distance) C4'-P energy: -21.998
bonds (distance) P-C4' energy: -24.198
flat angles C4'-P-C4' energy: -32.345
flat angles P-C4'-P energy: -23.650
tors. eta vs tors. theta energy: -43.623
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -566.044711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.044711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.527632 (E_RNA)
where:
Base-Base interactions energy: -406.457
where: short stacking energy: -160.192
Base-Backbone interact. energy: -0.126
local terms energy: -159.944229
where:
bonds (distance) C4'-P energy: -28.554
bonds (distance) P-C4' energy: -27.785
flat angles C4'-P-C4' energy: -31.656
flat angles P-C4'-P energy: -20.748
tors. eta vs tors. theta energy: -51.201
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: 275
Temperature: 1.200000
Total energy: -515.375500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.375500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.667630 (E_RNA)
where:
Base-Base interactions energy: -380.009
where: short stacking energy: -151.737
Base-Backbone interact. energy: -0.226
local terms energy: -136.741547
where:
bonds (distance) C4'-P energy: -23.750
bonds (distance) P-C4' energy: -19.004
flat angles C4'-P-C4' energy: -28.478
flat angles P-C4'-P energy: -19.836
tors. eta vs tors. theta energy: -45.672
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -518.536665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.536665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.947489 (E_RNA)
where:
Base-Base interactions energy: -377.503
where: short stacking energy: -152.074
Base-Backbone interact. energy: -0.037
local terms energy: -141.407147
where:
bonds (distance) C4'-P energy: -25.629
bonds (distance) P-C4' energy: -26.420
flat angles C4'-P-C4' energy: -27.007
flat angles P-C4'-P energy: -16.088
tors. eta vs tors. theta energy: -46.263
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -516.023108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.023108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.702220 (E_RNA)
where:
Base-Base interactions energy: -362.415
where: short stacking energy: -138.673
Base-Backbone interact. energy: -0.014
local terms energy: -154.273596
where:
bonds (distance) C4'-P energy: -26.836
bonds (distance) P-C4' energy: -25.836
flat angles C4'-P-C4' energy: -34.891
flat angles P-C4'-P energy: -19.590
tors. eta vs tors. theta energy: -47.121
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -503.037703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.037703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.583089 (E_RNA)
where:
Base-Base interactions energy: -371.695
where: short stacking energy: -144.642
Base-Backbone interact. energy: -0.211
local terms energy: -132.062268
where:
bonds (distance) C4'-P energy: -19.235
bonds (distance) P-C4' energy: -22.368
flat angles C4'-P-C4' energy: -24.912
flat angles P-C4'-P energy: -20.704
tors. eta vs tors. theta energy: -44.842
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -573.897148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.897148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.063256 (E_RNA)
where:
Base-Base interactions energy: -412.124
where: short stacking energy: -167.741
Base-Backbone interact. energy: -0.007
local terms energy: -161.932191
where:
bonds (distance) C4'-P energy: -27.308
bonds (distance) P-C4' energy: -28.184
flat angles C4'-P-C4' energy: -33.415
flat angles P-C4'-P energy: -22.593
tors. eta vs tors. theta energy: -50.433
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -575.472653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.472653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.659949 (E_RNA)
where:
Base-Base interactions energy: -406.166
where: short stacking energy: -170.356
Base-Backbone interact. energy: -0.000
local terms energy: -169.568719
where:
bonds (distance) C4'-P energy: -29.219
bonds (distance) P-C4' energy: -31.483
flat angles C4'-P-C4' energy: -34.814
flat angles P-C4'-P energy: -23.561
tors. eta vs tors. theta energy: -50.492
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -554.138216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.138216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.399089 (E_RNA)
where:
Base-Base interactions energy: -396.845
where: short stacking energy: -155.949
Base-Backbone interact. energy: -0.003
local terms energy: -157.550642
where:
bonds (distance) C4'-P energy: -26.559
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -31.294
flat angles P-C4'-P energy: -25.496
tors. eta vs tors. theta energy: -46.898
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -544.750904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.750904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.058601 (E_RNA)
where:
Base-Base interactions energy: -387.722
where: short stacking energy: -149.637
Base-Backbone interact. energy: -0.010
local terms energy: -158.255626
where:
bonds (distance) C4'-P energy: -25.366
bonds (distance) P-C4' energy: -33.289
flat angles C4'-P-C4' energy: -33.646
flat angles P-C4'-P energy: -18.808
tors. eta vs tors. theta energy: -47.147
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -553.601544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.601544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.865347 (E_RNA)
where:
Base-Base interactions energy: -397.759
where: short stacking energy: -162.312
Base-Backbone interact. energy: -0.004
local terms energy: -156.101383
where:
bonds (distance) C4'-P energy: -22.572
bonds (distance) P-C4' energy: -25.220
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -25.727
tors. eta vs tors. theta energy: -50.083
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: 9
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -547.996851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.996851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.206981 (E_RNA)
where:
Base-Base interactions energy: -391.295
where: short stacking energy: -158.679
Base-Backbone interact. energy: -0.005
local terms energy: -156.906629
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -28.927
flat angles C4'-P-C4' energy: -33.955
flat angles P-C4'-P energy: -21.051
tors. eta vs tors. theta energy: -45.998
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: 7, replica: 3
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -529.223966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.223966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.522652 (E_RNA)
where:
Base-Base interactions energy: -382.844
where: short stacking energy: -153.248
Base-Backbone interact. energy: -0.397
local terms energy: -146.281473
where:
bonds (distance) C4'-P energy: -25.338
bonds (distance) P-C4' energy: -23.756
flat angles C4'-P-C4' energy: -27.120
flat angles P-C4'-P energy: -20.074
tors. eta vs tors. theta energy: -49.993
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: 8, replica: 6
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -507.465813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.465813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.774351 (E_RNA)
where:
Base-Base interactions energy: -380.443
where: short stacking energy: -152.441
Base-Backbone interact. energy: -0.282
local terms energy: -127.048909
where:
bonds (distance) C4'-P energy: -15.660
bonds (distance) P-C4' energy: -19.960
flat angles C4'-P-C4' energy: -27.479
flat angles P-C4'-P energy: -18.324
tors. eta vs tors. theta energy: -45.626
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: 4
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -518.843145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.843145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.325562 (E_RNA)
where:
Base-Base interactions energy: -380.953
where: short stacking energy: -152.314
Base-Backbone interact. energy: -0.005
local terms energy: -138.367663
where:
bonds (distance) C4'-P energy: -21.029
bonds (distance) P-C4' energy: -21.301
flat angles C4'-P-C4' energy: -30.378
flat angles P-C4'-P energy: -21.983
tors. eta vs tors. theta energy: -43.676
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: 10, replica: 1
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -496.370454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.370454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.562628 (E_RNA)
where:
Base-Base interactions energy: -364.949
where: short stacking energy: -141.329
Base-Backbone interact. energy: 0.614
local terms energy: -132.228293
where:
bonds (distance) C4'-P energy: -18.986
bonds (distance) P-C4' energy: -24.043
flat angles C4'-P-C4' energy: -27.867
flat angles P-C4'-P energy: -18.057
tors. eta vs tors. theta energy: -43.274
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: 8
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -573.059386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.059386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.455045 (E_RNA)
where:
Base-Base interactions energy: -418.231
where: short stacking energy: -168.691
Base-Backbone interact. energy: -0.477
local terms energy: -154.747307
where:
bonds (distance) C4'-P energy: -22.183
bonds (distance) P-C4' energy: -29.551
flat angles C4'-P-C4' energy: -27.630
flat angles P-C4'-P energy: -23.413
tors. eta vs tors. theta energy: -51.970
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -561.694895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.694895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.068235 (E_RNA)
where:
Base-Base interactions energy: -400.417
where: short stacking energy: -155.457
Base-Backbone interact. energy: -0.421
local terms energy: -162.305351
where:
bonds (distance) C4'-P energy: -27.516
bonds (distance) P-C4' energy: -32.460
flat angles C4'-P-C4' energy: -31.552
flat angles P-C4'-P energy: -21.920
tors. eta vs tors. theta energy: -48.858
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -553.998473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.998473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.203968 (E_RNA)
where:
Base-Base interactions energy: -402.100
where: short stacking energy: -162.214
Base-Backbone interact. energy: -0.001
local terms energy: -152.103588
where:
bonds (distance) C4'-P energy: -27.683
bonds (distance) P-C4' energy: -22.509
flat angles C4'-P-C4' energy: -30.544
flat angles P-C4'-P energy: -24.252
tors. eta vs tors. theta energy: -47.116
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -557.461672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.461672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.697995 (E_RNA)
where:
Base-Base interactions energy: -399.292
where: short stacking energy: -156.834
Base-Backbone interact. energy: -0.001
local terms energy: -158.405087
where:
bonds (distance) C4'-P energy: -27.256
bonds (distance) P-C4' energy: -29.957
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -21.881
tors. eta vs tors. theta energy: -48.226
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: 5
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -541.280851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.280851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.596213 (E_RNA)
where:
Base-Base interactions energy: -387.398
where: short stacking energy: -155.831
Base-Backbone interact. energy: -0.046
local terms energy: -155.119927
where:
bonds (distance) C4'-P energy: -28.330
bonds (distance) P-C4' energy: -24.586
flat angles C4'-P-C4' energy: -29.360
flat angles P-C4'-P energy: -22.573
tors. eta vs tors. theta energy: -50.272
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -541.241311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.241311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.457039 (E_RNA)
where:
Base-Base interactions energy: -387.412
where: short stacking energy: -148.619
Base-Backbone interact. energy: -0.008
local terms energy: -154.037724
where:
bonds (distance) C4'-P energy: -22.169
bonds (distance) P-C4' energy: -28.881
flat angles C4'-P-C4' energy: -31.252
flat angles P-C4'-P energy: -24.917
tors. eta vs tors. theta energy: -46.820
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -535.420159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.420159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.735971 (E_RNA)
where:
Base-Base interactions energy: -392.565
where: short stacking energy: -148.911
Base-Backbone interact. energy: -0.005
local terms energy: -143.166557
where:
bonds (distance) C4'-P energy: -23.172
bonds (distance) P-C4' energy: -26.975
flat angles C4'-P-C4' energy: -28.417
flat angles P-C4'-P energy: -19.162
tors. eta vs tors. theta energy: -45.439
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -530.487238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.487238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.698158 (E_RNA)
where:
Base-Base interactions energy: -390.649
where: short stacking energy: -150.932
Base-Backbone interact. energy: -0.002
local terms energy: -140.047159
where:
bonds (distance) C4'-P energy: -22.174
bonds (distance) P-C4' energy: -20.684
flat angles C4'-P-C4' energy: -24.770
flat angles P-C4'-P energy: -26.540
tors. eta vs tors. theta energy: -45.880
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: 6
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -506.735305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.735305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.994471 (E_RNA)
where:
Base-Base interactions energy: -376.105
where: short stacking energy: -148.153
Base-Backbone interact. energy: -0.095
local terms energy: -130.794986
where:
bonds (distance) C4'-P energy: -23.119
bonds (distance) P-C4' energy: -12.116
flat angles C4'-P-C4' energy: -31.383
flat angles P-C4'-P energy: -20.578
tors. eta vs tors. theta energy: -43.599
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: 1
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -495.179705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.179705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.526448 (E_RNA)
where:
Base-Base interactions energy: -368.455
where: short stacking energy: -140.595
Base-Backbone interact. energy: -0.024
local terms energy: -127.047285
where:
bonds (distance) C4'-P energy: -18.302
bonds (distance) P-C4' energy: -24.493
flat angles C4'-P-C4' energy: -23.767
flat angles P-C4'-P energy: -18.281
tors. eta vs tors. theta energy: -42.205
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: 1, replica: 10
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -556.054066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.054066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.428461 (E_RNA)
where:
Base-Base interactions energy: -395.854
where: short stacking energy: -154.212
Base-Backbone interact. energy: -0.011
local terms energy: -160.563212
where:
bonds (distance) C4'-P energy: -26.469
bonds (distance) P-C4' energy: -31.571
flat angles C4'-P-C4' energy: -32.524
flat angles P-C4'-P energy: -23.222
tors. eta vs tors. theta energy: -46.777
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: 8
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -564.826277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.826277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.860685 (E_RNA)
where:
Base-Base interactions energy: -405.150
where: short stacking energy: -160.301
Base-Backbone interact. energy: -0.036
local terms energy: -159.674311
where:
bonds (distance) C4'-P energy: -21.285
bonds (distance) P-C4' energy: -30.628
flat angles C4'-P-C4' energy: -34.379
flat angles P-C4'-P energy: -23.022
tors. eta vs tors. theta energy: -50.360
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: 3, replica: 2
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -557.343041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.343041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.376692 (E_RNA)
where:
Base-Base interactions energy: -403.343
where: short stacking energy: -156.370
Base-Backbone interact. energy: -0.002
local terms energy: -154.374569
where:
bonds (distance) C4'-P energy: -26.521
bonds (distance) P-C4' energy: -24.544
flat angles C4'-P-C4' energy: -31.299
flat angles P-C4'-P energy: -24.251
tors. eta vs tors. theta energy: -47.759
Dist. restrs. and SS energy: 0.034 (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: 278
Temperature: 1.050000
Total energy: -552.449501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.449501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.187688 (E_RNA)
where:
Base-Base interactions energy: -399.324
where: short stacking energy: -160.146
Base-Backbone interact. energy: -0.125
local terms energy: -153.738511
where:
bonds (distance) C4'-P energy: -25.746
bonds (distance) P-C4' energy: -24.291
flat angles C4'-P-C4' energy: -32.629
flat angles P-C4'-P energy: -21.697
tors. eta vs tors. theta energy: -49.376
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -551.963979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.963979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.364347 (E_RNA)
where:
Base-Base interactions energy: -397.846
where: short stacking energy: -159.167
Base-Backbone interact. energy: -0.017
local terms energy: -154.501126
where:
bonds (distance) C4'-P energy: -25.571
bonds (distance) P-C4' energy: -28.494
flat angles C4'-P-C4' energy: -31.344
flat angles P-C4'-P energy: -20.715
tors. eta vs tors. theta energy: -48.377
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: 6, replica: 5
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -527.849209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.849209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.355229 (E_RNA)
where:
Base-Base interactions energy: -380.689
where: short stacking energy: -137.877
Base-Backbone interact. energy: -0.097
local terms energy: -148.518688
where:
bonds (distance) C4'-P energy: -28.027
bonds (distance) P-C4' energy: -32.204
flat angles C4'-P-C4' energy: -26.059
flat angles P-C4'-P energy: -17.009
tors. eta vs tors. theta energy: -45.220
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -533.905239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.905239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.142165 (E_RNA)
where:
Base-Base interactions energy: -374.332
where: short stacking energy: -148.827
Base-Backbone interact. energy: -0.024
local terms energy: -159.785859
where:
bonds (distance) C4'-P energy: -31.102
bonds (distance) P-C4' energy: -31.200
flat angles C4'-P-C4' energy: -32.380
flat angles P-C4'-P energy: -19.180
tors. eta vs tors. theta energy: -45.923
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: 9
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -534.177964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.177964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.472485 (E_RNA)
where:
Base-Base interactions energy: -392.051
where: short stacking energy: -157.949
Base-Backbone interact. energy: -0.004
local terms energy: -142.417614
where:
bonds (distance) C4'-P energy: -26.811
bonds (distance) P-C4' energy: -26.370
flat angles C4'-P-C4' energy: -27.225
flat angles P-C4'-P energy: -16.977
tors. eta vs tors. theta energy: -45.035
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: 9, replica: 6
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -519.013382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.013382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.436104 (E_RNA)
where:
Base-Base interactions energy: -376.887
where: short stacking energy: -145.980
Base-Backbone interact. energy: -0.004
local terms energy: -142.545774
where:
bonds (distance) C4'-P energy: -29.318
bonds (distance) P-C4' energy: -18.334
flat angles C4'-P-C4' energy: -29.203
flat angles P-C4'-P energy: -20.453
tors. eta vs tors. theta energy: -45.238
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -482.267193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.267193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.602356 (E_RNA)
where:
Base-Base interactions energy: -350.491
where: short stacking energy: -138.176
Base-Backbone interact. energy: -0.010
local terms energy: -133.101179
where:
bonds (distance) C4'-P energy: -22.616
bonds (distance) P-C4' energy: -24.508
flat angles C4'-P-C4' energy: -24.239
flat angles P-C4'-P energy: -16.682
tors. eta vs tors. theta energy: -45.056
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -563.946038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.946038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.040401 (E_RNA)
where:
Base-Base interactions energy: -404.117
where: short stacking energy: -161.678
Base-Backbone interact. energy: -0.066
local terms energy: -159.857368
where:
bonds (distance) C4'-P energy: -24.342
bonds (distance) P-C4' energy: -32.636
flat angles C4'-P-C4' energy: -31.382
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -50.372
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: 2
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -571.427838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.427838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.599436 (E_RNA)
where:
Base-Base interactions energy: -414.539
where: short stacking energy: -168.689
Base-Backbone interact. energy: -0.001
local terms energy: -157.192976
where:
bonds (distance) C4'-P energy: -26.885
bonds (distance) P-C4' energy: -33.019
flat angles C4'-P-C4' energy: -30.285
flat angles P-C4'-P energy: -17.704
tors. eta vs tors. theta energy: -49.300
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -565.075064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.075064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.339006 (E_RNA)
where:
Base-Base interactions energy: -396.737
where: short stacking energy: -155.792
Base-Backbone interact. energy: -0.247
local terms energy: -168.355183
where:
bonds (distance) C4'-P energy: -32.494
bonds (distance) P-C4' energy: -29.018
flat angles C4'-P-C4' energy: -33.558
flat angles P-C4'-P energy: -26.492
tors. eta vs tors. theta energy: -46.794
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: 4, replica: 3
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -562.631615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.631615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.224604 (E_RNA)
where:
Base-Base interactions energy: -404.259
where: short stacking energy: -165.050
Base-Backbone interact. energy: -0.001
local terms energy: -158.965043
where:
bonds (distance) C4'-P energy: -22.402
bonds (distance) P-C4' energy: -29.100
flat angles C4'-P-C4' energy: -32.608
flat angles P-C4'-P energy: -26.371
tors. eta vs tors. theta energy: -48.484
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: 5, replica: 7
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -547.366964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.366964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.374133 (E_RNA)
where:
Base-Base interactions energy: -392.334
where: short stacking energy: -150.690
Base-Backbone interact. energy: -0.045
local terms energy: -154.995032
where:
bonds (distance) C4'-P energy: -23.140
bonds (distance) P-C4' energy: -29.350
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -26.206
tors. eta vs tors. theta energy: -46.827
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: 6, replica: 4
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -536.301775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.301775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.624663 (E_RNA)
where:
Base-Base interactions energy: -384.877
where: short stacking energy: -152.698
Base-Backbone interact. energy: -0.012
local terms energy: -151.735681
where:
bonds (distance) C4'-P energy: -25.340
bonds (distance) P-C4' energy: -26.261
flat angles C4'-P-C4' energy: -30.283
flat angles P-C4'-P energy: -24.114
tors. eta vs tors. theta energy: -45.738
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: 5
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -518.610806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.610806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.228108 (E_RNA)
where:
Base-Base interactions energy: -381.122
where: short stacking energy: -152.313
Base-Backbone interact. energy: -0.005
local terms energy: -138.794978
where:
bonds (distance) C4'-P energy: -24.441
bonds (distance) P-C4' energy: -23.116
flat angles C4'-P-C4' energy: -25.734
flat angles P-C4'-P energy: -19.838
tors. eta vs tors. theta energy: -45.665
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -534.734602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.734602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.056185 (E_RNA)
where:
Base-Base interactions energy: -393.579
where: short stacking energy: -157.820
Base-Backbone interact. energy: -0.001
local terms energy: -141.476094
where:
bonds (distance) C4'-P energy: -23.853
bonds (distance) P-C4' energy: -22.700
flat angles C4'-P-C4' energy: -28.381
flat angles P-C4'-P energy: -17.526
tors. eta vs tors. theta energy: -49.016
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: 9
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -525.274441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.274441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.507976 (E_RNA)
where:
Base-Base interactions energy: -395.981
where: short stacking energy: -155.511
Base-Backbone interact. energy: -0.012
local terms energy: -129.514764
where:
bonds (distance) C4'-P energy: -20.041
bonds (distance) P-C4' energy: -21.178
flat angles C4'-P-C4' energy: -20.840
flat angles P-C4'-P energy: -20.109
tors. eta vs tors. theta energy: -47.346
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: 1
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -483.277685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.277685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.828099 (E_RNA)
where:
Base-Base interactions energy: -348.396
where: short stacking energy: -129.576
Base-Backbone interact. energy: -0.002
local terms energy: -135.429191
where:
bonds (distance) C4'-P energy: -23.373
bonds (distance) P-C4' energy: -27.496
flat angles C4'-P-C4' energy: -32.173
flat angles P-C4'-P energy: -11.042
tors. eta vs tors. theta energy: -41.345
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: 2
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -574.127687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.127687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.301127 (E_RNA)
where:
Base-Base interactions energy: -415.542
where: short stacking energy: -161.209
Base-Backbone interact. energy: -0.206
local terms energy: -158.858408
where:
bonds (distance) C4'-P energy: -27.961
bonds (distance) P-C4' energy: -27.511
flat angles C4'-P-C4' energy: -31.752
flat angles P-C4'-P energy: -24.468
tors. eta vs tors. theta energy: -47.167
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -547.010638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.010638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.140201 (E_RNA)
where:
Base-Base interactions energy: -395.221
where: short stacking energy: -158.538
Base-Backbone interact. energy: -0.097
local terms energy: -153.910351
where:
bonds (distance) C4'-P energy: -23.369
bonds (distance) P-C4' energy: -22.315
flat angles C4'-P-C4' energy: -33.580
flat angles P-C4'-P energy: -25.908
tors. eta vs tors. theta energy: -48.739
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -563.265564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.265564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.792554 (E_RNA)
where:
Base-Base interactions energy: -405.724
where: short stacking energy: -161.906
Base-Backbone interact. energy: -0.009
local terms energy: -158.058985
where:
bonds (distance) C4'-P energy: -25.621
bonds (distance) P-C4' energy: -28.804
flat angles C4'-P-C4' energy: -33.912
flat angles P-C4'-P energy: -20.325
tors. eta vs tors. theta energy: -49.397
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: 4, replica: 3
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -545.168936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.168936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.359867 (E_RNA)
where:
Base-Base interactions energy: -394.592
where: short stacking energy: -155.926
Base-Backbone interact. energy: -0.240
local terms energy: -150.527890
where:
bonds (distance) C4'-P energy: -23.293
bonds (distance) P-C4' energy: -26.924
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -21.111
tors. eta vs tors. theta energy: -47.901
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: 7
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -536.913938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.913938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.336272 (E_RNA)
where:
Base-Base interactions energy: -382.809
where: short stacking energy: -150.460
Base-Backbone interact. energy: -0.006
local terms energy: -154.522109
where:
bonds (distance) C4'-P energy: -30.820
bonds (distance) P-C4' energy: -21.394
flat angles C4'-P-C4' energy: -33.109
flat angles P-C4'-P energy: -25.021
tors. eta vs tors. theta energy: -44.179
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: 6, replica: 4
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -533.484599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.484599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.862015 (E_RNA)
where:
Base-Base interactions energy: -388.824
where: short stacking energy: -150.220
Base-Backbone interact. energy: -0.012
local terms energy: -146.442290
where:
bonds (distance) C4'-P energy: -26.595
bonds (distance) P-C4' energy: -27.674
flat angles C4'-P-C4' energy: -28.341
flat angles P-C4'-P energy: -14.895
tors. eta vs tors. theta energy: -48.937
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -522.206258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.206258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.292657 (E_RNA)
where:
Base-Base interactions energy: -375.913
where: short stacking energy: -137.725
Base-Backbone interact. energy: -0.056
local terms energy: -146.324230
where:
bonds (distance) C4'-P energy: -24.080
bonds (distance) P-C4' energy: -23.495
flat angles C4'-P-C4' energy: -29.508
flat angles P-C4'-P energy: -25.502
tors. eta vs tors. theta energy: -43.740
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: 5
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -517.138987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.138987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.930841 (E_RNA)
where:
Base-Base interactions energy: -384.938
where: short stacking energy: -154.471
Base-Backbone interact. energy: -0.173
local terms energy: -134.429931
where:
bonds (distance) C4'-P energy: -12.955
bonds (distance) P-C4' energy: -28.466
flat angles C4'-P-C4' energy: -28.248
flat angles P-C4'-P energy: -20.039
tors. eta vs tors. theta energy: -44.722
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -489.691531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.691531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.233715 (E_RNA)
where:
Base-Base interactions energy: -364.428
where: short stacking energy: -137.211
Base-Backbone interact. energy: -0.095
local terms energy: -125.710538
where:
bonds (distance) C4'-P energy: -25.314
bonds (distance) P-C4' energy: -21.777
flat angles C4'-P-C4' energy: -24.481
flat angles P-C4'-P energy: -15.843
tors. eta vs tors. theta energy: -38.295
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: 9
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -507.049907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.049907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.229274 (E_RNA)
where:
Base-Base interactions energy: -362.002
where: short stacking energy: -137.196
Base-Backbone interact. energy: -0.240
local terms energy: -144.987967
where:
bonds (distance) C4'-P energy: -24.489
bonds (distance) P-C4' energy: -27.952
flat angles C4'-P-C4' energy: -28.521
flat angles P-C4'-P energy: -19.230
tors. eta vs tors. theta energy: -44.796
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: 1, replica: 2
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -574.460283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.460283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.583881 (E_RNA)
where:
Base-Base interactions energy: -414.500
where: short stacking energy: -165.988
Base-Backbone interact. energy: -0.017
local terms energy: -160.067144
where:
bonds (distance) C4'-P energy: -29.542
bonds (distance) P-C4' energy: -25.854
flat angles C4'-P-C4' energy: -32.378
flat angles P-C4'-P energy: -24.944
tors. eta vs tors. theta energy: -47.348
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: 8
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -562.287425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.287425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.729200 (E_RNA)
where:
Base-Base interactions energy: -401.529
where: short stacking energy: -152.918
Base-Backbone interact. energy: -0.455
local terms energy: -160.744873
where:
bonds (distance) C4'-P energy: -21.450
bonds (distance) P-C4' energy: -32.392
flat angles C4'-P-C4' energy: -31.634
flat angles P-C4'-P energy: -25.417
tors. eta vs tors. theta energy: -49.850
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -550.063134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.063134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.366974 (E_RNA)
where:
Base-Base interactions energy: -389.247
where: short stacking energy: -158.088
Base-Backbone interact. energy: -0.026
local terms energy: -161.386259
where:
bonds (distance) C4'-P energy: -30.792
bonds (distance) P-C4' energy: -26.957
flat angles C4'-P-C4' energy: -29.205
flat angles P-C4'-P energy: -24.031
tors. eta vs tors. theta energy: -50.401
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -553.513444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.513444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.307356 (E_RNA)
where:
Base-Base interactions energy: -397.481
where: short stacking energy: -160.906
Base-Backbone interact. energy: -0.001
local terms energy: -157.788537
where:
bonds (distance) C4'-P energy: -22.639
bonds (distance) P-C4' energy: -29.725
flat angles C4'-P-C4' energy: -30.939
flat angles P-C4'-P energy: -23.545
tors. eta vs tors. theta energy: -50.939
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -543.540391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.540391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.920100 (E_RNA)
where:
Base-Base interactions energy: -390.041
where: short stacking energy: -156.253
Base-Backbone interact. energy: -0.022
local terms energy: -153.857498
where:
bonds (distance) C4'-P energy: -30.111
bonds (distance) P-C4' energy: -24.373
flat angles C4'-P-C4' energy: -31.421
flat angles P-C4'-P energy: -22.352
tors. eta vs tors. theta energy: -45.601
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -532.260631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.260631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.785275 (E_RNA)
where:
Base-Base interactions energy: -387.638
where: short stacking energy: -147.161
Base-Backbone interact. energy: -0.042
local terms energy: -145.105553
where:
bonds (distance) C4'-P energy: -21.796
bonds (distance) P-C4' energy: -29.529
flat angles C4'-P-C4' energy: -28.673
flat angles P-C4'-P energy: -20.419
tors. eta vs tors. theta energy: -44.689
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -518.618659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.618659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.893673 (E_RNA)
where:
Base-Base interactions energy: -378.751
where: short stacking energy: -142.849
Base-Backbone interact. energy: -0.033
local terms energy: -142.762743
where:
bonds (distance) C4'-P energy: -29.265
bonds (distance) P-C4' energy: -22.205
flat angles C4'-P-C4' energy: -30.972
flat angles P-C4'-P energy: -17.570
tors. eta vs tors. theta energy: -42.751
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.653 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -522.370818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.370818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.588804 (E_RNA)
where:
Base-Base interactions energy: -380.572
where: short stacking energy: -142.728
Base-Backbone interact. energy: -0.031
local terms energy: -142.986357
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -25.259
flat angles C4'-P-C4' energy: -23.536
flat angles P-C4'-P energy: -24.570
tors. eta vs tors. theta energy: -42.641
Dist. restrs. and SS energy: 1.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -507.774540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.774540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.194664 (E_RNA)
where:
Base-Base interactions energy: -378.028
where: short stacking energy: -153.462
Base-Backbone interact. energy: -0.091
local terms energy: -130.075515
where:
bonds (distance) C4'-P energy: -26.669
bonds (distance) P-C4' energy: -23.282
flat angles C4'-P-C4' energy: -19.951
flat angles P-C4'-P energy: -14.311
tors. eta vs tors. theta energy: -45.862
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: 10, replica: 9
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -513.505570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.505570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.644393 (E_RNA)
where:
Base-Base interactions energy: -372.702
where: short stacking energy: -144.023
Base-Backbone interact. energy: -0.011
local terms energy: -141.931163
where:
bonds (distance) C4'-P energy: -18.794
bonds (distance) P-C4' energy: -24.733
flat angles C4'-P-C4' energy: -31.715
flat angles P-C4'-P energy: -20.548
tors. eta vs tors. theta energy: -46.142
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -571.093290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.093290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.219986 (E_RNA)
where:
Base-Base interactions energy: -402.657
where: short stacking energy: -155.309
Base-Backbone interact. energy: -0.008
local terms energy: -168.555054
where:
bonds (distance) C4'-P energy: -31.463
bonds (distance) P-C4' energy: -29.284
flat angles C4'-P-C4' energy: -33.384
flat angles P-C4'-P energy: -25.649
tors. eta vs tors. theta energy: -48.774
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: 2, replica: 8
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -567.448479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.448479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.655599 (E_RNA)
where:
Base-Base interactions energy: -401.643
where: short stacking energy: -160.891
Base-Backbone interact. energy: 0.796
local terms energy: -166.809268
where:
bonds (distance) C4'-P energy: -27.781
bonds (distance) P-C4' energy: -30.646
flat angles C4'-P-C4' energy: -36.362
flat angles P-C4'-P energy: -24.533
tors. eta vs tors. theta energy: -47.487
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: 10
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -544.898006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.898006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.898006 (E_RNA)
where:
Base-Base interactions energy: -380.860
where: short stacking energy: -142.503
Base-Backbone interact. energy: -0.044
local terms energy: -165.532301
where:
bonds (distance) C4'-P energy: -29.837
bonds (distance) P-C4' energy: -33.328
flat angles C4'-P-C4' energy: -28.485
flat angles P-C4'-P energy: -25.070
tors. eta vs tors. theta energy: -48.814
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -549.380222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.380222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.467437 (E_RNA)
where:
Base-Base interactions energy: -390.993
where: short stacking energy: -146.003
Base-Backbone interact. energy: -0.290
local terms energy: -158.184173
where:
bonds (distance) C4'-P energy: -24.733
bonds (distance) P-C4' energy: -33.697
flat angles C4'-P-C4' energy: -28.693
flat angles P-C4'-P energy: -24.135
tors. eta vs tors. theta energy: -46.926
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: 5, replica: 6
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -548.755929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.755929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.881541 (E_RNA)
where:
Base-Base interactions energy: -396.386
where: short stacking energy: -155.529
Base-Backbone interact. energy: -0.069
local terms energy: -152.426504
where:
bonds (distance) C4'-P energy: -30.597
bonds (distance) P-C4' energy: -26.305
flat angles C4'-P-C4' energy: -27.222
flat angles P-C4'-P energy: -20.120
tors. eta vs tors. theta energy: -48.183
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: 6, replica: 3
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -532.167536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.167536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.489343 (E_RNA)
where:
Base-Base interactions energy: -380.141
where: short stacking energy: -151.882
Base-Backbone interact. energy: -0.346
local terms energy: -152.003184
where:
bonds (distance) C4'-P energy: -25.908
bonds (distance) P-C4' energy: -23.570
flat angles C4'-P-C4' energy: -28.944
flat angles P-C4'-P energy: -26.490
tors. eta vs tors. theta energy: -47.091
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: 4
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -523.187362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.187362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.868033 (E_RNA)
where:
Base-Base interactions energy: -391.096
where: short stacking energy: -155.380
Base-Backbone interact. energy: -0.300
local terms energy: -132.471975
where:
bonds (distance) C4'-P energy: -22.782
bonds (distance) P-C4' energy: -14.798
flat angles C4'-P-C4' energy: -27.088
flat angles P-C4'-P energy: -22.140
tors. eta vs tors. theta energy: -45.664
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -504.586418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.586418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.349581 (E_RNA)
where:
Base-Base interactions energy: -371.485
where: short stacking energy: -145.347
Base-Backbone interact. energy: -0.004
local terms energy: -133.860836
where:
bonds (distance) C4'-P energy: -21.458
bonds (distance) P-C4' energy: -22.086
flat angles C4'-P-C4' energy: -25.309
flat angles P-C4'-P energy: -17.969
tors. eta vs tors. theta energy: -47.039
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -505.201000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.201000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.352714 (E_RNA)
where:
Base-Base interactions energy: -368.409
where: short stacking energy: -140.818
Base-Backbone interact. energy: -0.004
local terms energy: -136.940016
where:
bonds (distance) C4'-P energy: -18.163
bonds (distance) P-C4' energy: -22.178
flat angles C4'-P-C4' energy: -29.224
flat angles P-C4'-P energy: -21.791
tors. eta vs tors. theta energy: -45.584
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: 10, replica: 9
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -517.612063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.612063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.032847 (E_RNA)
where:
Base-Base interactions energy: -378.757
where: short stacking energy: -149.756
Base-Backbone interact. energy: -0.004
local terms energy: -139.271462
where:
bonds (distance) C4'-P energy: -22.128
bonds (distance) P-C4' energy: -23.976
flat angles C4'-P-C4' energy: -28.205
flat angles P-C4'-P energy: -16.071
tors. eta vs tors. theta energy: -48.892
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: 1, replica: 2
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -568.538962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.538962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.897264 (E_RNA)
where:
Base-Base interactions energy: -411.190
where: short stacking energy: -159.226
Base-Backbone interact. energy: -0.125
local terms energy: -157.689736
where:
bonds (distance) C4'-P energy: -29.257
bonds (distance) P-C4' energy: -25.562
flat angles C4'-P-C4' energy: -31.610
flat angles P-C4'-P energy: -24.859
tors. eta vs tors. theta energy: -46.401
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -551.342985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.342985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.588891 (E_RNA)
where:
Base-Base interactions energy: -406.106
where: short stacking energy: -162.723
Base-Backbone interact. energy: -0.045
local terms energy: -150.804298
where:
bonds (distance) C4'-P energy: -28.159
bonds (distance) P-C4' energy: -29.146
flat angles C4'-P-C4' energy: -27.135
flat angles P-C4'-P energy: -17.305
tors. eta vs tors. theta energy: -49.059
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.366 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -561.106364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.106364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.959705 (E_RNA)
where:
Base-Base interactions energy: -400.199
where: short stacking energy: -161.704
Base-Backbone interact. energy: -0.006
local terms energy: -162.139622
where:
bonds (distance) C4'-P energy: -32.578
bonds (distance) P-C4' energy: -29.923
flat angles C4'-P-C4' energy: -28.867
flat angles P-C4'-P energy: -20.062
tors. eta vs tors. theta energy: -50.710
Dist. restrs. and SS energy: 0.853 (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: 7
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -553.210928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.210928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.599112 (E_RNA)
where:
Base-Base interactions energy: -402.631
where: short stacking energy: -171.096
Base-Backbone interact. energy: -0.005
local terms energy: -150.963597
where:
bonds (distance) C4'-P energy: -16.847
bonds (distance) P-C4' energy: -24.386
flat angles C4'-P-C4' energy: -33.414
flat angles P-C4'-P energy: -24.869
tors. eta vs tors. theta energy: -51.447
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -554.764372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.764372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.018140 (E_RNA)
where:
Base-Base interactions energy: -398.116
where: short stacking energy: -160.089
Base-Backbone interact. energy: -0.163
local terms energy: -156.739238
where:
bonds (distance) C4'-P energy: -23.118
bonds (distance) P-C4' energy: -25.972
flat angles C4'-P-C4' energy: -31.314
flat angles P-C4'-P energy: -28.822
tors. eta vs tors. theta energy: -47.512
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: 283
Temperature: 1.150000
Total energy: -545.268632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.268632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.467572 (E_RNA)
where:
Base-Base interactions energy: -400.675
where: short stacking energy: -151.215
Base-Backbone interact. energy: -0.008
local terms energy: -144.784731
where:
bonds (distance) C4'-P energy: -19.363
bonds (distance) P-C4' energy: -23.901
flat angles C4'-P-C4' energy: -33.543
flat angles P-C4'-P energy: -20.885
tors. eta vs tors. theta energy: -47.092
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -536.741989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.741989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.969442 (E_RNA)
where:
Base-Base interactions energy: -387.381
where: short stacking energy: -148.036
Base-Backbone interact. energy: -0.294
local terms energy: -149.294605
where:
bonds (distance) C4'-P energy: -25.022
bonds (distance) P-C4' energy: -28.676
flat angles C4'-P-C4' energy: -28.346
flat angles P-C4'-P energy: -21.377
tors. eta vs tors. theta energy: -45.874
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: 5
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -527.172681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.172681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.972790 (E_RNA)
where:
Base-Base interactions energy: -381.559
where: short stacking energy: -156.734
Base-Backbone interact. energy: -0.024
local terms energy: -146.390581
where:
bonds (distance) C4'-P energy: -26.510
bonds (distance) P-C4' energy: -18.645
flat angles C4'-P-C4' energy: -31.646
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -45.242
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -478.025880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.025880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.215788 (E_RNA)
where:
Base-Base interactions energy: -351.223
where: short stacking energy: -133.282
Base-Backbone interact. energy: -0.144
local terms energy: -126.848873
where:
bonds (distance) C4'-P energy: -20.422
bonds (distance) P-C4' energy: -23.003
flat angles C4'-P-C4' energy: -26.155
flat angles P-C4'-P energy: -17.443
tors. eta vs tors. theta energy: -39.827
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: 9
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -498.969542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.969542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.767344 (E_RNA)
where:
Base-Base interactions energy: -354.796
where: short stacking energy: -138.646
Base-Backbone interact. energy: -0.293
local terms energy: -144.677800
where:
bonds (distance) C4'-P energy: -20.395
bonds (distance) P-C4' energy: -27.670
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -22.713
tors. eta vs tors. theta energy: -43.510
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: 1, replica: 2
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -571.193432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.193432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.447977 (E_RNA)
where:
Base-Base interactions energy: -407.888
where: short stacking energy: -167.289
Base-Backbone interact. energy: -0.009
local terms energy: -164.539899
where:
bonds (distance) C4'-P energy: -27.439
bonds (distance) P-C4' energy: -33.122
flat angles C4'-P-C4' energy: -29.313
flat angles P-C4'-P energy: -25.320
tors. eta vs tors. theta energy: -49.347
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -539.256536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.256536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.607766 (E_RNA)
where:
Base-Base interactions energy: -385.581
where: short stacking energy: -150.122
Base-Backbone interact. energy: -0.004
local terms energy: -154.022868
where:
bonds (distance) C4'-P energy: -25.451
bonds (distance) P-C4' energy: -29.533
flat angles C4'-P-C4' energy: -28.454
flat angles P-C4'-P energy: -26.776
tors. eta vs tors. theta energy: -43.808
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -557.639697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.639697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.893469 (E_RNA)
where:
Base-Base interactions energy: -398.052
where: short stacking energy: -158.061
Base-Backbone interact. energy: -0.017
local terms energy: -159.823818
where:
bonds (distance) C4'-P energy: -28.397
bonds (distance) P-C4' energy: -26.754
flat angles C4'-P-C4' energy: -30.004
flat angles P-C4'-P energy: -24.104
tors. eta vs tors. theta energy: -50.564
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -547.140398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.140398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.509260 (E_RNA)
where:
Base-Base interactions energy: -396.828
where: short stacking energy: -160.405
Base-Backbone interact. energy: -0.020
local terms energy: -151.413423
where:
bonds (distance) C4'-P energy: -22.862
bonds (distance) P-C4' energy: -29.087
flat angles C4'-P-C4' energy: -28.997
flat angles P-C4'-P energy: -23.458
tors. eta vs tors. theta energy: -47.010
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -551.713922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.713922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.180162 (E_RNA)
where:
Base-Base interactions energy: -402.535
where: short stacking energy: -157.645
Base-Backbone interact. energy: -0.018
local terms energy: -149.627676
where:
bonds (distance) C4'-P energy: -18.974
bonds (distance) P-C4' energy: -27.782
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -22.611
tors. eta vs tors. theta energy: -48.873
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -532.543757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.543757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.682261 (E_RNA)
where:
Base-Base interactions energy: -382.939
where: short stacking energy: -146.323
Base-Backbone interact. energy: -0.009
local terms energy: -149.734306
where:
bonds (distance) C4'-P energy: -28.979
bonds (distance) P-C4' energy: -27.085
flat angles C4'-P-C4' energy: -27.311
flat angles P-C4'-P energy: -21.606
tors. eta vs tors. theta energy: -44.754
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: 7, replica: 5
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -529.023071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.023071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.703383 (E_RNA)
where:
Base-Base interactions energy: -379.678
where: short stacking energy: -154.192
Base-Backbone interact. energy: -0.010
local terms energy: -150.015213
where:
bonds (distance) C4'-P energy: -27.278
bonds (distance) P-C4' energy: -22.803
flat angles C4'-P-C4' energy: -29.609
flat angles P-C4'-P energy: -21.641
tors. eta vs tors. theta energy: -48.683
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: 8, replica: 3
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -520.164192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.164192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.332771 (E_RNA)
where:
Base-Base interactions energy: -373.680
where: short stacking energy: -141.684
Base-Backbone interact. energy: -0.313
local terms energy: -146.339395
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -30.437
flat angles C4'-P-C4' energy: -27.743
flat angles P-C4'-P energy: -15.989
tors. eta vs tors. theta energy: -45.195
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: 9, replica: 9
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -514.370073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.370073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.112401 (E_RNA)
where:
Base-Base interactions energy: -386.874
where: short stacking energy: -152.966
Base-Backbone interact. energy: -0.241
local terms energy: -127.996755
where:
bonds (distance) C4'-P energy: -18.327
bonds (distance) P-C4' energy: -17.358
flat angles C4'-P-C4' energy: -24.016
flat angles P-C4'-P energy: -20.166
tors. eta vs tors. theta energy: -48.130
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: 10, replica: 1
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -490.746192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.746192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.253437 (E_RNA)
where:
Base-Base interactions energy: -356.345
where: short stacking energy: -133.156
Base-Backbone interact. energy: -0.001
local terms energy: -134.907280
where:
bonds (distance) C4'-P energy: -21.256
bonds (distance) P-C4' energy: -20.180
flat angles C4'-P-C4' energy: -25.816
flat angles P-C4'-P energy: -23.689
tors. eta vs tors. theta energy: -43.967
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: 1, replica: 2
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -575.356001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.356001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.848234 (E_RNA)
where:
Base-Base interactions energy: -408.344
where: short stacking energy: -163.648
Base-Backbone interact. energy: -0.044
local terms energy: -169.588733
where:
bonds (distance) C4'-P energy: -31.752
bonds (distance) P-C4' energy: -31.256
flat angles C4'-P-C4' energy: -31.554
flat angles P-C4'-P energy: -23.185
tors. eta vs tors. theta energy: -51.841
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -565.402177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.402177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.546403 (E_RNA)
where:
Base-Base interactions energy: -401.522
where: short stacking energy: -157.542
Base-Backbone interact. energy: -0.085
local terms energy: -163.939009
where:
bonds (distance) C4'-P energy: -26.006
bonds (distance) P-C4' energy: -31.056
flat angles C4'-P-C4' energy: -31.802
flat angles P-C4'-P energy: -25.875
tors. eta vs tors. theta energy: -49.200
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: 10
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -538.983383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.983383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.227780 (E_RNA)
where:
Base-Base interactions energy: -387.735
where: short stacking energy: -150.302
Base-Backbone interact. energy: -0.601
local terms energy: -150.891566
where:
bonds (distance) C4'-P energy: -29.221
bonds (distance) P-C4' energy: -23.283
flat angles C4'-P-C4' energy: -29.747
flat angles P-C4'-P energy: -23.449
tors. eta vs tors. theta energy: -45.190
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: 8
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -554.680031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.680031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.430360 (E_RNA)
where:
Base-Base interactions energy: -396.354
where: short stacking energy: -161.483
Base-Backbone interact. energy: -0.038
local terms energy: -159.038398
where:
bonds (distance) C4'-P energy: -30.475
bonds (distance) P-C4' energy: -27.371
flat angles C4'-P-C4' energy: -31.633
flat angles P-C4'-P energy: -20.585
tors. eta vs tors. theta energy: -48.973
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -542.328697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.328697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.684922 (E_RNA)
where:
Base-Base interactions energy: -388.884
where: short stacking energy: -152.799
Base-Backbone interact. energy: -0.031
local terms energy: -153.769871
where:
bonds (distance) C4'-P energy: -24.801
bonds (distance) P-C4' energy: -25.200
flat angles C4'-P-C4' energy: -34.055
flat angles P-C4'-P energy: -20.772
tors. eta vs tors. theta energy: -48.942
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -546.055601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.055601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.570213 (E_RNA)
where:
Base-Base interactions energy: -390.482
where: short stacking energy: -151.519
Base-Backbone interact. energy: -0.608
local terms energy: -156.127173
where:
bonds (distance) C4'-P energy: -29.291
bonds (distance) P-C4' energy: -27.810
flat angles C4'-P-C4' energy: -29.963
flat angles P-C4'-P energy: -21.788
tors. eta vs tors. theta energy: -47.275
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -506.583127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.583127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.709863 (E_RNA)
where:
Base-Base interactions energy: -369.178
where: short stacking energy: -138.636
Base-Backbone interact. energy: -0.292
local terms energy: -137.240269
where:
bonds (distance) C4'-P energy: -19.171
bonds (distance) P-C4' energy: -25.294
flat angles C4'-P-C4' energy: -29.744
flat angles P-C4'-P energy: -20.471
tors. eta vs tors. theta energy: -42.560
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: 8, replica: 9
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -518.891319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.891319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.812022 (E_RNA)
where:
Base-Base interactions energy: -362.453
where: short stacking energy: -137.678
Base-Backbone interact. energy: -0.739
local terms energy: -156.620261
where:
bonds (distance) C4'-P energy: -26.181
bonds (distance) P-C4' energy: -30.427
flat angles C4'-P-C4' energy: -28.311
flat angles P-C4'-P energy: -23.702
tors. eta vs tors. theta energy: -47.999
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -514.429039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.429039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.751563 (E_RNA)
where:
Base-Base interactions energy: -386.004
where: short stacking energy: -147.231
Base-Backbone interact. energy: -0.003
local terms energy: -128.745533
where:
bonds (distance) C4'-P energy: -13.359
bonds (distance) P-C4' energy: -20.152
flat angles C4'-P-C4' energy: -28.401
flat angles P-C4'-P energy: -21.493
tors. eta vs tors. theta energy: -45.339
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -496.340008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.340008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.768537 (E_RNA)
where:
Base-Base interactions energy: -372.504
where: short stacking energy: -140.307
Base-Backbone interact. energy: -0.105
local terms energy: -124.158838
where:
bonds (distance) C4'-P energy: -22.606
bonds (distance) P-C4' energy: -22.175
flat angles C4'-P-C4' energy: -20.090
flat angles P-C4'-P energy: -17.190
tors. eta vs tors. theta energy: -42.098
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -575.249701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.249701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.797748 (E_RNA)
where:
Base-Base interactions energy: -415.955
where: short stacking energy: -173.168
Base-Backbone interact. energy: -0.009
local terms energy: -159.986885
where:
bonds (distance) C4'-P energy: -26.730
bonds (distance) P-C4' energy: -28.975
flat angles C4'-P-C4' energy: -30.084
flat angles P-C4'-P energy: -23.282
tors. eta vs tors. theta energy: -50.915
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -568.720022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.720022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.911784 (E_RNA)
where:
Base-Base interactions energy: -404.994
where: short stacking energy: -159.996
Base-Backbone interact. energy: -0.011
local terms energy: -163.906893
where:
bonds (distance) C4'-P energy: -29.089
bonds (distance) P-C4' energy: -28.911
flat angles C4'-P-C4' energy: -30.685
flat angles P-C4'-P energy: -25.060
tors. eta vs tors. theta energy: -50.162
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: 8
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -554.262922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.262922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.827709 (E_RNA)
where:
Base-Base interactions energy: -396.184
where: short stacking energy: -155.393
Base-Backbone interact. energy: -0.006
local terms energy: -158.637331
where:
bonds (distance) C4'-P energy: -26.925
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -32.079
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -48.641
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: 4, replica: 10
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -543.388898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.388898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.606624 (E_RNA)
where:
Base-Base interactions energy: -386.190
where: short stacking energy: -149.240
Base-Backbone interact. energy: -0.167
local terms energy: -157.249751
where:
bonds (distance) C4'-P energy: -21.658
bonds (distance) P-C4' energy: -32.972
flat angles C4'-P-C4' energy: -31.909
flat angles P-C4'-P energy: -23.242
tors. eta vs tors. theta energy: -47.468
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: 4
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -545.820361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.820361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.047651 (E_RNA)
where:
Base-Base interactions energy: -392.031
where: short stacking energy: -159.706
Base-Backbone interact. energy: -0.018
local terms energy: -153.999073
where:
bonds (distance) C4'-P energy: -28.804
bonds (distance) P-C4' energy: -28.421
flat angles C4'-P-C4' energy: -30.559
flat angles P-C4'-P energy: -20.873
tors. eta vs tors. theta energy: -45.342
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: 5
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -533.788905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.788905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.040936 (E_RNA)
where:
Base-Base interactions energy: -391.855
where: short stacking energy: -151.161
Base-Backbone interact. energy: -0.002
local terms energy: -143.547543
where:
bonds (distance) C4'-P energy: -28.846
bonds (distance) P-C4' energy: -21.058
flat angles C4'-P-C4' energy: -24.422
flat angles P-C4'-P energy: -22.768
tors. eta vs tors. theta energy: -46.453
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -511.938473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.938473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.272076 (E_RNA)
where:
Base-Base interactions energy: -373.977
where: short stacking energy: -143.418
Base-Backbone interact. energy: 0.453
local terms energy: -138.748517
where:
bonds (distance) C4'-P energy: -24.130
bonds (distance) P-C4' energy: -25.237
flat angles C4'-P-C4' energy: -23.634
flat angles P-C4'-P energy: -21.342
tors. eta vs tors. theta energy: -44.406
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: 286
Temperature: 1.250000
Total energy: -520.630903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.630903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.310316 (E_RNA)
where:
Base-Base interactions energy: -379.918
where: short stacking energy: -153.161
Base-Backbone interact. energy: -0.003
local terms energy: -141.388964
where:
bonds (distance) C4'-P energy: -23.205
bonds (distance) P-C4' energy: -16.853
flat angles C4'-P-C4' energy: -32.419
flat angles P-C4'-P energy: -24.402
tors. eta vs tors. theta energy: -44.509
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -490.298515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.298515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.414788 (E_RNA)
where:
Base-Base interactions energy: -357.482
where: short stacking energy: -141.119
Base-Backbone interact. energy: -0.029
local terms energy: -133.903072
where:
bonds (distance) C4'-P energy: -22.927
bonds (distance) P-C4' energy: -18.416
flat angles C4'-P-C4' energy: -30.190
flat angles P-C4'-P energy: -19.045
tors. eta vs tors. theta energy: -43.325
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -523.519366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.519366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.180413 (E_RNA)
where:
Base-Base interactions energy: -376.848
where: short stacking energy: -144.494
Base-Backbone interact. energy: -0.100
local terms energy: -147.254514
where:
bonds (distance) C4'-P energy: -24.842
bonds (distance) P-C4' energy: -28.072
flat angles C4'-P-C4' energy: -25.308
flat angles P-C4'-P energy: -21.691
tors. eta vs tors. theta energy: -47.342
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -573.409518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.409518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.492921 (E_RNA)
where:
Base-Base interactions energy: -411.514
where: short stacking energy: -164.992
Base-Backbone interact. energy: -0.052
local terms energy: -161.926378
where:
bonds (distance) C4'-P energy: -31.339
bonds (distance) P-C4' energy: -26.995
flat angles C4'-P-C4' energy: -33.357
flat angles P-C4'-P energy: -22.609
tors. eta vs tors. theta energy: -47.626
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: 7
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -573.581963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.581963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.685931 (E_RNA)
where:
Base-Base interactions energy: -413.162
where: short stacking energy: -160.604
Base-Backbone interact. energy: -0.003
local terms energy: -160.521120
where:
bonds (distance) C4'-P energy: -30.727
bonds (distance) P-C4' energy: -26.971
flat angles C4'-P-C4' energy: -31.084
flat angles P-C4'-P energy: -23.590
tors. eta vs tors. theta energy: -48.148
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -545.725888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.725888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.182093 (E_RNA)
where:
Base-Base interactions energy: -391.140
where: short stacking energy: -154.975
Base-Backbone interact. energy: -0.165
local terms energy: -154.877156
where:
bonds (distance) C4'-P energy: -28.685
bonds (distance) P-C4' energy: -28.427
flat angles C4'-P-C4' energy: -29.894
flat angles P-C4'-P energy: -22.185
tors. eta vs tors. theta energy: -45.686
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: 4, replica: 10
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -546.590533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.590533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.655408 (E_RNA)
where:
Base-Base interactions energy: -392.529
where: short stacking energy: -155.017
Base-Backbone interact. energy: -0.231
local terms energy: -155.234790
where:
bonds (distance) C4'-P energy: -24.386
bonds (distance) P-C4' energy: -30.642
flat angles C4'-P-C4' energy: -30.013
flat angles P-C4'-P energy: -22.851
tors. eta vs tors. theta energy: -47.342
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -565.619554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.619554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.909153 (E_RNA)
where:
Base-Base interactions energy: -398.363
where: short stacking energy: -161.233
Base-Backbone interact. energy: -0.004
local terms energy: -167.541637
where:
bonds (distance) C4'-P energy: -30.873
bonds (distance) P-C4' energy: -30.462
flat angles C4'-P-C4' energy: -29.812
flat angles P-C4'-P energy: -26.947
tors. eta vs tors. theta energy: -49.448
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: 6
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -520.449127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.449127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.733584 (E_RNA)
where:
Base-Base interactions energy: -377.841
where: short stacking energy: -144.665
Base-Backbone interact. energy: -0.603
local terms energy: -142.289424
where:
bonds (distance) C4'-P energy: -20.574
bonds (distance) P-C4' energy: -31.586
flat angles C4'-P-C4' energy: -27.564
flat angles P-C4'-P energy: -22.775
tors. eta vs tors. theta energy: -39.790
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: 5
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -525.376286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.376286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.812658 (E_RNA)
where:
Base-Base interactions energy: -390.812
where: short stacking energy: -152.405
Base-Backbone interact. energy: -0.175
local terms energy: -134.825436
where:
bonds (distance) C4'-P energy: -18.244
bonds (distance) P-C4' energy: -26.664
flat angles C4'-P-C4' energy: -27.213
flat angles P-C4'-P energy: -18.406
tors. eta vs tors. theta energy: -44.298
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -532.244481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.244481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.474593 (E_RNA)
where:
Base-Base interactions energy: -387.216
where: short stacking energy: -154.800
Base-Backbone interact. energy: -0.008
local terms energy: -145.251341
where:
bonds (distance) C4'-P energy: -20.223
bonds (distance) P-C4' energy: -27.191
flat angles C4'-P-C4' energy: -27.912
flat angles P-C4'-P energy: -18.625
tors. eta vs tors. theta energy: -51.300
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: 1
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -524.436807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.436807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.830560 (E_RNA)
where:
Base-Base interactions energy: -373.347
where: short stacking energy: -143.314
Base-Backbone interact. energy: -0.420
local terms energy: -151.063975
where:
bonds (distance) C4'-P energy: -23.920
bonds (distance) P-C4' energy: -30.021
flat angles C4'-P-C4' energy: -31.104
flat angles P-C4'-P energy: -20.053
tors. eta vs tors. theta energy: -45.966
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: 10, replica: 3
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -502.982459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.982459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.681266 (E_RNA)
where:
Base-Base interactions energy: -359.533
where: short stacking energy: -143.941
Base-Backbone interact. energy: -0.003
local terms energy: -144.145966
where:
bonds (distance) C4'-P energy: -22.709
bonds (distance) P-C4' energy: -22.101
flat angles C4'-P-C4' energy: -30.914
flat angles P-C4'-P energy: -23.448
tors. eta vs tors. theta energy: -44.974
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: 1, replica: 7
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -573.076216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.076216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.495826 (E_RNA)
where:
Base-Base interactions energy: -410.287
where: short stacking energy: -168.619
Base-Backbone interact. energy: -0.291
local terms energy: -162.918474
where:
bonds (distance) C4'-P energy: -27.469
bonds (distance) P-C4' energy: -30.076
flat angles C4'-P-C4' energy: -33.741
flat angles P-C4'-P energy: -24.678
tors. eta vs tors. theta energy: -46.955
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: 2
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -571.902197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.902197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.135783 (E_RNA)
where:
Base-Base interactions energy: -412.129
where: short stacking energy: -168.609
Base-Backbone interact. energy: -0.003
local terms energy: -160.003401
where:
bonds (distance) C4'-P energy: -28.893
bonds (distance) P-C4' energy: -27.239
flat angles C4'-P-C4' energy: -33.340
flat angles P-C4'-P energy: -19.329
tors. eta vs tors. theta energy: -51.203
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: 288
Temperature: 1.000000
Total energy: -557.004039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.004039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.135117 (E_RNA)
where:
Base-Base interactions energy: -401.323
where: short stacking energy: -164.142
Base-Backbone interact. energy: -0.004
local terms energy: -155.808085
where:
bonds (distance) C4'-P energy: -24.542
bonds (distance) P-C4' energy: -26.107
flat angles C4'-P-C4' energy: -34.249
flat angles P-C4'-P energy: -20.170
tors. eta vs tors. theta energy: -50.740
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: 288
Temperature: 1.050000
Total energy: -540.149974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.149974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.405076 (E_RNA)
where:
Base-Base interactions energy: -398.704
where: short stacking energy: -154.362
Base-Backbone interact. energy: 0.275
local terms energy: -142.629158
where:
bonds (distance) C4'-P energy: -24.519
bonds (distance) P-C4' energy: -15.218
flat angles C4'-P-C4' energy: -31.431
flat angles P-C4'-P energy: -21.928
tors. eta vs tors. theta energy: -49.533
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -542.001349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.001349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.249065 (E_RNA)
where:
Base-Base interactions energy: -392.915
where: short stacking energy: -154.364
Base-Backbone interact. energy: -0.182
local terms energy: -149.151679
where:
bonds (distance) C4'-P energy: -20.214
bonds (distance) P-C4' energy: -28.027
flat angles C4'-P-C4' energy: -30.107
flat angles P-C4'-P energy: -28.366
tors. eta vs tors. theta energy: -42.438
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -524.424755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.424755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.783565 (E_RNA)
where:
Base-Base interactions energy: -375.513
where: short stacking energy: -146.493
Base-Backbone interact. energy: -0.088
local terms energy: -149.183361
where:
bonds (distance) C4'-P energy: -25.228
bonds (distance) P-C4' energy: -24.067
flat angles C4'-P-C4' energy: -32.697
flat angles P-C4'-P energy: -20.401
tors. eta vs tors. theta energy: -46.790
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -522.677754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.677754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.351150 (E_RNA)
where:
Base-Base interactions energy: -385.961
where: short stacking energy: -158.186
Base-Backbone interact. energy: -0.849
local terms energy: -136.541545
where:
bonds (distance) C4'-P energy: -25.542
bonds (distance) P-C4' energy: -22.116
flat angles C4'-P-C4' energy: -27.368
flat angles P-C4'-P energy: -18.486
tors. eta vs tors. theta energy: -43.029
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: 8, replica: 5
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -529.704537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.704537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.668117 (E_RNA)
where:
Base-Base interactions energy: -381.604
where: short stacking energy: -145.300
Base-Backbone interact. energy: -0.014
local terms energy: -149.050313
where:
bonds (distance) C4'-P energy: -21.102
bonds (distance) P-C4' energy: -24.516
flat angles C4'-P-C4' energy: -31.391
flat angles P-C4'-P energy: -24.132
tors. eta vs tors. theta energy: -47.909
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -512.484915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.484915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.399157 (E_RNA)
where:
Base-Base interactions energy: -363.401
where: short stacking energy: -143.497
Base-Backbone interact. energy: -0.011
local terms energy: -149.986556
where:
bonds (distance) C4'-P energy: -23.175
bonds (distance) P-C4' energy: -29.380
flat angles C4'-P-C4' energy: -30.412
flat angles P-C4'-P energy: -20.300
tors. eta vs tors. theta energy: -46.721
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -493.793019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.793019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.493152 (E_RNA)
where:
Base-Base interactions energy: -364.139
where: short stacking energy: -140.505
Base-Backbone interact. energy: -0.105
local terms energy: -130.249757
where:
bonds (distance) C4'-P energy: -16.393
bonds (distance) P-C4' energy: -25.415
flat angles C4'-P-C4' energy: -32.676
flat angles P-C4'-P energy: -13.345
tors. eta vs tors. theta energy: -42.421
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -572.552144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.552144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.711201 (E_RNA)
where:
Base-Base interactions energy: -412.058
where: short stacking energy: -163.496
Base-Backbone interact. energy: -0.000
local terms energy: -160.825172
where:
bonds (distance) C4'-P energy: -28.186
bonds (distance) P-C4' energy: -27.412
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -24.409
tors. eta vs tors. theta energy: -47.880
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -560.771540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.771540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.395838 (E_RNA)
where:
Base-Base interactions energy: -403.326
where: short stacking energy: -160.208
Base-Backbone interact. energy: -0.239
local terms energy: -157.899509
where:
bonds (distance) C4'-P energy: -23.592
bonds (distance) P-C4' energy: -27.249
flat angles C4'-P-C4' energy: -31.809
flat angles P-C4'-P energy: -26.759
tors. eta vs tors. theta energy: -48.490
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -560.282060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.282060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.378788 (E_RNA)
where:
Base-Base interactions energy: -400.906
where: short stacking energy: -163.172
Base-Backbone interact. energy: -0.429
local terms energy: -159.043733
where:
bonds (distance) C4'-P energy: -25.298
bonds (distance) P-C4' energy: -29.426
flat angles C4'-P-C4' energy: -31.996
flat angles P-C4'-P energy: -20.672
tors. eta vs tors. theta energy: -51.652
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: 4, replica: 4
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -555.376488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.376488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.796283 (E_RNA)
where:
Base-Base interactions energy: -399.676
where: short stacking energy: -154.122
Base-Backbone interact. energy: -0.047
local terms energy: -156.074029
where:
bonds (distance) C4'-P energy: -22.844
bonds (distance) P-C4' energy: -30.263
flat angles C4'-P-C4' energy: -34.547
flat angles P-C4'-P energy: -20.753
tors. eta vs tors. theta energy: -47.667
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -540.874100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.874100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.467023 (E_RNA)
where:
Base-Base interactions energy: -391.052
where: short stacking energy: -152.236
Base-Backbone interact. energy: -0.044
local terms energy: -151.532721
where:
bonds (distance) C4'-P energy: -23.016
bonds (distance) P-C4' energy: -31.057
flat angles C4'-P-C4' energy: -26.866
flat angles P-C4'-P energy: -24.380
tors. eta vs tors. theta energy: -46.214
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -536.002569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.002569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.234327 (E_RNA)
where:
Base-Base interactions energy: -391.463
where: short stacking energy: -150.234
Base-Backbone interact. energy: -0.004
local terms energy: -144.766834
where:
bonds (distance) C4'-P energy: -22.953
bonds (distance) P-C4' energy: -16.930
flat angles C4'-P-C4' energy: -32.995
flat angles P-C4'-P energy: -23.034
tors. eta vs tors. theta energy: -48.854
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: 6
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -539.205521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.205521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.431038 (E_RNA)
where:
Base-Base interactions energy: -408.288
where: short stacking energy: -164.220
Base-Backbone interact. energy: -0.026
local terms energy: -131.117235
where:
bonds (distance) C4'-P energy: -20.248
bonds (distance) P-C4' energy: -14.605
flat angles C4'-P-C4' energy: -27.900
flat angles P-C4'-P energy: -20.512
tors. eta vs tors. theta energy: -47.852
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: 1
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -516.060824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.060824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.524926 (E_RNA)
where:
Base-Base interactions energy: -377.825
where: short stacking energy: -146.446
Base-Backbone interact. energy: -0.021
local terms energy: -138.679419
where:
bonds (distance) C4'-P energy: -19.307
bonds (distance) P-C4' energy: -26.136
flat angles C4'-P-C4' energy: -28.886
flat angles P-C4'-P energy: -18.976
tors. eta vs tors. theta energy: -45.374
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: 5
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -512.070302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.070302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.639899 (E_RNA)
where:
Base-Base interactions energy: -368.877
where: short stacking energy: -149.990
Base-Backbone interact. energy: -0.014
local terms energy: -144.456541
where:
bonds (distance) C4'-P energy: -20.335
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -31.117
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -48.000
Dist. restrs. and SS energy: 0.570 (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: 3
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -518.779485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.779485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.201765 (E_RNA)
where:
Base-Base interactions energy: -373.528
where: short stacking energy: -144.398
Base-Backbone interact. energy: -0.043
local terms energy: -145.630200
where:
bonds (distance) C4'-P energy: -21.226
bonds (distance) P-C4' energy: -23.357
flat angles C4'-P-C4' energy: -34.808
flat angles P-C4'-P energy: -21.291
tors. eta vs tors. theta energy: -44.949
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: 1, replica: 2
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -568.066599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.066599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.130142 (E_RNA)
where:
Base-Base interactions energy: -406.164
where: short stacking energy: -159.879
Base-Backbone interact. energy: -0.009
local terms energy: -161.957885
where:
bonds (distance) C4'-P energy: -32.594
bonds (distance) P-C4' energy: -23.425
flat angles C4'-P-C4' energy: -33.024
flat angles P-C4'-P energy: -25.970
tors. eta vs tors. theta energy: -46.944
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: 7
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -561.727627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.727627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.964522 (E_RNA)
where:
Base-Base interactions energy: -404.355
where: short stacking energy: -156.895
Base-Backbone interact. energy: -0.001
local terms energy: -157.608198
where:
bonds (distance) C4'-P energy: -27.780
bonds (distance) P-C4' energy: -26.525
flat angles C4'-P-C4' energy: -30.907
flat angles P-C4'-P energy: -22.923
tors. eta vs tors. theta energy: -49.474
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: 290
Temperature: 1.000000
Total energy: -563.831032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.831032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.025273 (E_RNA)
where:
Base-Base interactions energy: -399.397
where: short stacking energy: -159.605
Base-Backbone interact. energy: 0.666
local terms energy: -165.294066
where:
bonds (distance) C4'-P energy: -24.106
bonds (distance) P-C4' energy: -31.771
flat angles C4'-P-C4' energy: -35.895
flat angles P-C4'-P energy: -26.542
tors. eta vs tors. theta energy: -46.980
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: 4, replica: 8
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -547.560244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.560244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.944808 (E_RNA)
where:
Base-Base interactions energy: -392.986
where: short stacking energy: -153.267
Base-Backbone interact. energy: -0.020
local terms energy: -154.938491
where:
bonds (distance) C4'-P energy: -26.368
bonds (distance) P-C4' energy: -27.696
flat angles C4'-P-C4' energy: -31.692
flat angles P-C4'-P energy: -21.809
tors. eta vs tors. theta energy: -47.374
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -544.087571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.087571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.784545 (E_RNA)
where:
Base-Base interactions energy: -396.904
where: short stacking energy: -156.437
Base-Backbone interact. energy: -0.030
local terms energy: -148.094073
where:
bonds (distance) C4'-P energy: -23.027
bonds (distance) P-C4' energy: -24.582
flat angles C4'-P-C4' energy: -28.377
flat angles P-C4'-P energy: -24.153
tors. eta vs tors. theta energy: -47.956
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -536.601803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.601803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.746910 (E_RNA)
where:
Base-Base interactions energy: -386.250
where: short stacking energy: -150.216
Base-Backbone interact. energy: 0.223
local terms energy: -150.719700
where:
bonds (distance) C4'-P energy: -26.946
bonds (distance) P-C4' energy: -20.471
flat angles C4'-P-C4' energy: -33.037
flat angles P-C4'-P energy: -23.604
tors. eta vs tors. theta energy: -46.662
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: 7, replica: 1
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -525.131447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.131447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.140014 (E_RNA)
where:
Base-Base interactions energy: -383.094
where: short stacking energy: -150.480
Base-Backbone interact. energy: -0.002
local terms energy: -142.044658
where:
bonds (distance) C4'-P energy: -17.880
bonds (distance) P-C4' energy: -23.249
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -21.189
tors. eta vs tors. theta energy: -48.483
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -516.785155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.785155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.589161 (E_RNA)
where:
Base-Base interactions energy: -389.471
where: short stacking energy: -152.565
Base-Backbone interact. energy: -0.022
local terms energy: -128.096154
where:
bonds (distance) C4'-P energy: -16.469
bonds (distance) P-C4' energy: -18.972
flat angles C4'-P-C4' energy: -29.457
flat angles P-C4'-P energy: -21.483
tors. eta vs tors. theta energy: -41.716
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: 9, replica: 3
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -520.864015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.864015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.406270 (E_RNA)
where:
Base-Base interactions energy: -374.302
where: short stacking energy: -152.470
Base-Backbone interact. energy: -0.005
local terms energy: -147.706187
where:
bonds (distance) C4'-P energy: -18.995
bonds (distance) P-C4' energy: -29.050
flat angles C4'-P-C4' energy: -30.120
flat angles P-C4'-P energy: -18.112
tors. eta vs tors. theta energy: -51.429
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -504.704041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.704041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.484977 (E_RNA)
where:
Base-Base interactions energy: -360.655
where: short stacking energy: -138.440
Base-Backbone interact. energy: -0.247
local terms energy: -148.076035
where:
bonds (distance) C4'-P energy: -25.872
bonds (distance) P-C4' energy: -27.068
flat angles C4'-P-C4' energy: -31.898
flat angles P-C4'-P energy: -17.930
tors. eta vs tors. theta energy: -45.309
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.493 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -583.675174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.675174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.850128 (E_RNA)
where:
Base-Base interactions energy: -419.031
where: short stacking energy: -168.569
Base-Backbone interact. energy: -0.204
local terms energy: -164.615189
where:
bonds (distance) C4'-P energy: -29.683
bonds (distance) P-C4' energy: -27.289
flat angles C4'-P-C4' energy: -33.034
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -51.727
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -567.550792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.550792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.575381 (E_RNA)
where:
Base-Base interactions energy: -404.169
where: short stacking energy: -163.409
Base-Backbone interact. energy: -0.044
local terms energy: -165.196499
where:
bonds (distance) C4'-P energy: -32.197
bonds (distance) P-C4' energy: -27.801
flat angles C4'-P-C4' energy: -29.719
flat angles P-C4'-P energy: -26.609
tors. eta vs tors. theta energy: -48.870
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -557.508352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.508352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.151891 (E_RNA)
where:
Base-Base interactions energy: -400.879
where: short stacking energy: -160.443
Base-Backbone interact. energy: -0.006
local terms energy: -157.267414
where:
bonds (distance) C4'-P energy: -24.459
bonds (distance) P-C4' energy: -25.338
flat angles C4'-P-C4' energy: -34.694
flat angles P-C4'-P energy: -22.804
tors. eta vs tors. theta energy: -49.972
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -553.728137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.728137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.146745 (E_RNA)
where:
Base-Base interactions energy: -403.204
where: short stacking energy: -159.548
Base-Backbone interact. energy: -0.001
local terms energy: -150.941570
where:
bonds (distance) C4'-P energy: -23.313
bonds (distance) P-C4' energy: -25.225
flat angles C4'-P-C4' energy: -29.282
flat angles P-C4'-P energy: -22.490
tors. eta vs tors. theta energy: -50.632
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: 291
Temperature: 1.100000
Total energy: -536.849613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.849613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.267956 (E_RNA)
where:
Base-Base interactions energy: -391.565
where: short stacking energy: -157.015
Base-Backbone interact. energy: -0.031
local terms energy: -145.672548
where:
bonds (distance) C4'-P energy: -29.607
bonds (distance) P-C4' energy: -22.615
flat angles C4'-P-C4' energy: -27.536
flat angles P-C4'-P energy: -16.614
tors. eta vs tors. theta energy: -49.300
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: 6, replica: 9
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -527.485966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.485966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.667113 (E_RNA)
where:
Base-Base interactions energy: -380.186
where: short stacking energy: -146.934
Base-Backbone interact. energy: -0.254
local terms energy: -147.227546
where:
bonds (distance) C4'-P energy: -28.611
bonds (distance) P-C4' energy: -22.070
flat angles C4'-P-C4' energy: -30.046
flat angles P-C4'-P energy: -19.307
tors. eta vs tors. theta energy: -47.194
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: 7, replica: 1
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -528.585275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.585275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.061028 (E_RNA)
where:
Base-Base interactions energy: -380.288
where: short stacking energy: -151.666
Base-Backbone interact. energy: -0.046
local terms energy: -148.726406
where:
bonds (distance) C4'-P energy: -24.153
bonds (distance) P-C4' energy: -24.652
flat angles C4'-P-C4' energy: -28.377
flat angles P-C4'-P energy: -24.608
tors. eta vs tors. theta energy: -46.936
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: 3
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -517.103544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.103544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.226253 (E_RNA)
where:
Base-Base interactions energy: -378.288
where: short stacking energy: -144.494
Base-Backbone interact. energy: -0.047
local terms energy: -139.013675
where:
bonds (distance) C4'-P energy: -23.322
bonds (distance) P-C4' energy: -26.903
flat angles C4'-P-C4' energy: -28.811
flat angles P-C4'-P energy: -19.389
tors. eta vs tors. theta energy: -40.588
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -504.283592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.283592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.037144 (E_RNA)
where:
Base-Base interactions energy: -368.490
where: short stacking energy: -141.882
Base-Backbone interact. energy: -0.060
local terms energy: -137.779815
where:
bonds (distance) C4'-P energy: -25.331
bonds (distance) P-C4' energy: -21.928
flat angles C4'-P-C4' energy: -24.442
flat angles P-C4'-P energy: -22.040
tors. eta vs tors. theta energy: -44.039
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -508.664771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.664771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.030198 (E_RNA)
where:
Base-Base interactions energy: -380.321
where: short stacking energy: -150.057
Base-Backbone interact. energy: -0.580
local terms energy: -128.128969
where:
bonds (distance) C4'-P energy: -12.659
bonds (distance) P-C4' energy: -21.535
flat angles C4'-P-C4' energy: -30.396
flat angles P-C4'-P energy: -18.033
tors. eta vs tors. theta energy: -45.506
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: 1, replica: 4
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -573.770344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.770344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.876379 (E_RNA)
where:
Base-Base interactions energy: -413.769
where: short stacking energy: -161.966
Base-Backbone interact. energy: -0.316
local terms energy: -159.820980
where:
bonds (distance) C4'-P energy: -28.205
bonds (distance) P-C4' energy: -27.082
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -23.316
tors. eta vs tors. theta energy: -48.605
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -561.044858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.044858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.211153 (E_RNA)
where:
Base-Base interactions energy: -400.496
where: short stacking energy: -161.596
Base-Backbone interact. energy: -0.297
local terms energy: -160.418664
where:
bonds (distance) C4'-P energy: -27.037
bonds (distance) P-C4' energy: -31.414
flat angles C4'-P-C4' energy: -30.662
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -50.632
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: 292
Temperature: 1.000000
Total energy: -558.950962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.950962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.166880 (E_RNA)
where:
Base-Base interactions energy: -406.719
where: short stacking energy: -163.913
Base-Backbone interact. energy: -0.018
local terms energy: -152.430333
where:
bonds (distance) C4'-P energy: -26.948
bonds (distance) P-C4' energy: -19.922
flat angles C4'-P-C4' energy: -31.131
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -52.423
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: 4, replica: 10
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -552.940324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.940324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.676971 (E_RNA)
where:
Base-Base interactions energy: -394.555
where: short stacking energy: -155.829
Base-Backbone interact. energy: -0.009
local terms energy: -159.112679
where:
bonds (distance) C4'-P energy: -29.356
bonds (distance) P-C4' energy: -27.798
flat angles C4'-P-C4' energy: -28.172
flat angles P-C4'-P energy: -26.410
tors. eta vs tors. theta energy: -47.377
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -548.300476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.300476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.598658 (E_RNA)
where:
Base-Base interactions energy: -394.315
where: short stacking energy: -155.510
Base-Backbone interact. energy: -0.157
local terms energy: -154.126523
where:
bonds (distance) C4'-P energy: -23.395
bonds (distance) P-C4' energy: -31.351
flat angles C4'-P-C4' energy: -28.552
flat angles P-C4'-P energy: -21.828
tors. eta vs tors. theta energy: -49.000
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: 6, replica: 9
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -541.342820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.342820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.976365 (E_RNA)
where:
Base-Base interactions energy: -396.492
where: short stacking energy: -162.005
Base-Backbone interact. energy: -0.005
local terms energy: -145.479110
where:
bonds (distance) C4'-P energy: -14.876
bonds (distance) P-C4' energy: -25.925
flat angles C4'-P-C4' energy: -29.682
flat angles P-C4'-P energy: -24.956
tors. eta vs tors. theta energy: -50.039
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: 7, replica: 3
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -525.747268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.747268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.270739 (E_RNA)
where:
Base-Base interactions energy: -384.699
where: short stacking energy: -150.328
Base-Backbone interact. energy: -0.096
local terms energy: -141.476286
where:
bonds (distance) C4'-P energy: -20.824
bonds (distance) P-C4' energy: -35.512
flat angles C4'-P-C4' energy: -23.690
flat angles P-C4'-P energy: -20.504
tors. eta vs tors. theta energy: -40.946
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: 1
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -518.433936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.433936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.946076 (E_RNA)
where:
Base-Base interactions energy: -363.977
where: short stacking energy: -145.209
Base-Backbone interact. energy: -0.005
local terms energy: -154.963829
where:
bonds (distance) C4'-P energy: -25.849
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -32.254
flat angles P-C4'-P energy: -22.491
tors. eta vs tors. theta energy: -47.066
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: 9, replica: 5
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -492.722528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.722528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.150152 (E_RNA)
where:
Base-Base interactions energy: -365.336
where: short stacking energy: -140.247
Base-Backbone interact. energy: -0.575
local terms energy: -130.360076
where:
bonds (distance) C4'-P energy: -21.289
bonds (distance) P-C4' energy: -20.972
flat angles C4'-P-C4' energy: -25.373
flat angles P-C4'-P energy: -16.621
tors. eta vs tors. theta energy: -46.105
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.121 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -496.475308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.475308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.919572 (E_RNA)
where:
Base-Base interactions energy: -365.960
where: short stacking energy: -133.576
Base-Backbone interact. energy: -0.012
local terms energy: -130.947271
where:
bonds (distance) C4'-P energy: -24.848
bonds (distance) P-C4' energy: -24.808
flat angles C4'-P-C4' energy: -24.200
flat angles P-C4'-P energy: -14.169
tors. eta vs tors. theta energy: -42.923
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: 1, replica: 4
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -566.900658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.900658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.977593 (E_RNA)
where:
Base-Base interactions energy: -406.125
where: short stacking energy: -161.422
Base-Backbone interact. energy: -0.001
local terms energy: -160.851798
where:
bonds (distance) C4'-P energy: -23.629
bonds (distance) P-C4' energy: -27.289
flat angles C4'-P-C4' energy: -32.863
flat angles P-C4'-P energy: -27.823
tors. eta vs tors. theta energy: -49.247
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: 7
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -575.133282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.133282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.209861 (E_RNA)
where:
Base-Base interactions energy: -411.821
where: short stacking energy: -164.608
Base-Backbone interact. energy: -0.001
local terms energy: -163.388636
where:
bonds (distance) C4'-P energy: -24.567
bonds (distance) P-C4' energy: -32.904
flat angles C4'-P-C4' energy: -30.382
flat angles P-C4'-P energy: -26.750
tors. eta vs tors. theta energy: -48.785
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: 2
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -554.003167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.003167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.124031 (E_RNA)
where:
Base-Base interactions energy: -400.289
where: short stacking energy: -161.512
Base-Backbone interact. energy: -0.045
local terms energy: -153.790197
where:
bonds (distance) C4'-P energy: -26.904
bonds (distance) P-C4' energy: -23.469
flat angles C4'-P-C4' energy: -26.765
flat angles P-C4'-P energy: -27.004
tors. eta vs tors. theta energy: -49.648
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -553.093186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.093186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.125904 (E_RNA)
where:
Base-Base interactions energy: -404.258
where: short stacking energy: -156.612
Base-Backbone interact. energy: -0.004
local terms energy: -149.304668
where:
bonds (distance) C4'-P energy: -21.070
bonds (distance) P-C4' energy: -30.661
flat angles C4'-P-C4' energy: -24.733
flat angles P-C4'-P energy: -26.073
tors. eta vs tors. theta energy: -46.768
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -549.209080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.209080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.397894 (E_RNA)
where:
Base-Base interactions energy: -401.121
where: short stacking energy: -158.850
Base-Backbone interact. energy: -0.217
local terms energy: -148.059806
where:
bonds (distance) C4'-P energy: -16.364
bonds (distance) P-C4' energy: -28.520
flat angles C4'-P-C4' energy: -30.938
flat angles P-C4'-P energy: -23.163
tors. eta vs tors. theta energy: -49.074
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: 9
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -543.037464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.037464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.500225 (E_RNA)
where:
Base-Base interactions energy: -393.611
where: short stacking energy: -156.770
Base-Backbone interact. energy: -0.001
local terms energy: -149.887881
where:
bonds (distance) C4'-P energy: -19.915
bonds (distance) P-C4' energy: -29.109
flat angles C4'-P-C4' energy: -32.499
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -46.314
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -529.834754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.834754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.051228 (E_RNA)
where:
Base-Base interactions energy: -386.105
where: short stacking energy: -153.923
Base-Backbone interact. energy: -0.260
local terms energy: -143.685711
where:
bonds (distance) C4'-P energy: -16.989
bonds (distance) P-C4' energy: -29.300
flat angles C4'-P-C4' energy: -29.080
flat angles P-C4'-P energy: -22.533
tors. eta vs tors. theta energy: -45.784
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: 8, replica: 5
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -523.295781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.295781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.664696 (E_RNA)
where:
Base-Base interactions energy: -386.344
where: short stacking energy: -142.656
Base-Backbone interact. energy: -0.008
local terms energy: -137.445837
where:
bonds (distance) C4'-P energy: -25.231
bonds (distance) P-C4' energy: -21.459
flat angles C4'-P-C4' energy: -25.327
flat angles P-C4'-P energy: -22.660
tors. eta vs tors. theta energy: -42.769
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -499.966725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.966725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.217047 (E_RNA)
where:
Base-Base interactions energy: -365.809
where: short stacking energy: -141.665
Base-Backbone interact. energy: 0.139
local terms energy: -134.546860
where:
bonds (distance) C4'-P energy: -17.503
bonds (distance) P-C4' energy: -26.434
flat angles C4'-P-C4' energy: -28.840
flat angles P-C4'-P energy: -20.401
tors. eta vs tors. theta energy: -41.369
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: 6
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -490.964914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.964914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.523870 (E_RNA)
where:
Base-Base interactions energy: -365.229
where: short stacking energy: -139.650
Base-Backbone interact. energy: -0.039
local terms energy: -126.256121
where:
bonds (distance) C4'-P energy: -16.943
bonds (distance) P-C4' energy: -20.301
flat angles C4'-P-C4' energy: -25.054
flat angles P-C4'-P energy: -21.838
tors. eta vs tors. theta energy: -42.121
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: 1, replica: 7
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -578.710238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.710238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.083815 (E_RNA)
where:
Base-Base interactions energy: -408.515
where: short stacking energy: -165.043
Base-Backbone interact. energy: -0.146
local terms energy: -170.423653
where:
bonds (distance) C4'-P energy: -29.306
bonds (distance) P-C4' energy: -30.607
flat angles C4'-P-C4' energy: -34.501
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -51.383
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: 4
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -555.486014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.486014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.938436 (E_RNA)
where:
Base-Base interactions energy: -407.001
where: short stacking energy: -166.243
Base-Backbone interact. energy: -0.195
local terms energy: -150.942811
where:
bonds (distance) C4'-P energy: -19.759
bonds (distance) P-C4' energy: -27.040
flat angles C4'-P-C4' energy: -32.522
flat angles P-C4'-P energy: -24.173
tors. eta vs tors. theta energy: -47.449
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -556.831550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.831550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.022193 (E_RNA)
where:
Base-Base interactions energy: -400.177
where: short stacking energy: -162.561
Base-Backbone interact. energy: -0.271
local terms energy: -156.573900
where:
bonds (distance) C4'-P energy: -28.278
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -30.243
flat angles P-C4'-P energy: -21.220
tors. eta vs tors. theta energy: -49.021
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: 2
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -555.836012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.836012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.183056 (E_RNA)
where:
Base-Base interactions energy: -389.917
where: short stacking energy: -158.076
Base-Backbone interact. energy: -0.029
local terms energy: -167.806822
where:
bonds (distance) C4'-P energy: -27.467
bonds (distance) P-C4' energy: -32.456
flat angles C4'-P-C4' energy: -32.370
flat angles P-C4'-P energy: -25.128
tors. eta vs tors. theta energy: -50.386
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -544.649119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.649119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.101092 (E_RNA)
where:
Base-Base interactions energy: -390.535
where: short stacking energy: -155.182
Base-Backbone interact. energy: -0.020
local terms energy: -155.112783
where:
bonds (distance) C4'-P energy: -27.344
bonds (distance) P-C4' energy: -24.855
flat angles C4'-P-C4' energy: -32.274
flat angles P-C4'-P energy: -20.810
tors. eta vs tors. theta energy: -49.829
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -536.644457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.644457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.998216 (E_RNA)
where:
Base-Base interactions energy: -390.648
where: short stacking energy: -154.652
Base-Backbone interact. energy: -0.214
local terms energy: -146.135720
where:
bonds (distance) C4'-P energy: -23.366
bonds (distance) P-C4' energy: -24.173
flat angles C4'-P-C4' energy: -29.832
flat angles P-C4'-P energy: -21.264
tors. eta vs tors. theta energy: -47.501
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -529.184199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.184199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.753974 (E_RNA)
where:
Base-Base interactions energy: -380.603
where: short stacking energy: -154.089
Base-Backbone interact. energy: -0.060
local terms energy: -150.123579
where:
bonds (distance) C4'-P energy: -23.679
bonds (distance) P-C4' energy: -20.809
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -27.282
tors. eta vs tors. theta energy: -49.553
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -520.056120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.056120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.492965 (E_RNA)
where:
Base-Base interactions energy: -378.651
where: short stacking energy: -142.556
Base-Backbone interact. energy: -0.003
local terms energy: -141.838954
where:
bonds (distance) C4'-P energy: -30.077
bonds (distance) P-C4' energy: -20.599
flat angles C4'-P-C4' energy: -30.522
flat angles P-C4'-P energy: -15.992
tors. eta vs tors. theta energy: -44.649
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: 6
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -521.376117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.376117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.818288 (E_RNA)
where:
Base-Base interactions energy: -382.068
where: short stacking energy: -154.698
Base-Backbone interact. energy: -0.069
local terms energy: -139.681916
where:
bonds (distance) C4'-P energy: -21.068
bonds (distance) P-C4' energy: -23.921
flat angles C4'-P-C4' energy: -30.963
flat angles P-C4'-P energy: -22.061
tors. eta vs tors. theta energy: -41.668
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -498.856443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.856443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.152493 (E_RNA)
where:
Base-Base interactions energy: -361.283
where: short stacking energy: -138.631
Base-Backbone interact. energy: 0.800
local terms energy: -138.670336
where:
bonds (distance) C4'-P energy: -16.910
bonds (distance) P-C4' energy: -28.538
flat angles C4'-P-C4' energy: -27.184
flat angles P-C4'-P energy: -21.525
tors. eta vs tors. theta energy: -44.514
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: 1, replica: 7
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -573.311192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.311192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.500260 (E_RNA)
where:
Base-Base interactions energy: -409.308
where: short stacking energy: -163.402
Base-Backbone interact. energy: -0.021
local terms energy: -164.170361
where:
bonds (distance) C4'-P energy: -24.682
bonds (distance) P-C4' energy: -34.318
flat angles C4'-P-C4' energy: -33.837
flat angles P-C4'-P energy: -21.472
tors. eta vs tors. theta energy: -49.861
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: 8
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -561.139971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.139971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.705165 (E_RNA)
where:
Base-Base interactions energy: -404.575
where: short stacking energy: -163.216
Base-Backbone interact. energy: -0.029
local terms energy: -157.101261
where:
bonds (distance) C4'-P energy: -23.723
bonds (distance) P-C4' energy: -29.885
flat angles C4'-P-C4' energy: -31.732
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -48.382
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -561.382062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.382062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.692698 (E_RNA)
where:
Base-Base interactions energy: -403.138
where: short stacking energy: -162.032
Base-Backbone interact. energy: -0.061
local terms energy: -158.493430
where:
bonds (distance) C4'-P energy: -24.211
bonds (distance) P-C4' energy: -29.119
flat angles C4'-P-C4' energy: -33.984
flat angles P-C4'-P energy: -20.494
tors. eta vs tors. theta energy: -50.686
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -550.956861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.956861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.050249 (E_RNA)
where:
Base-Base interactions energy: -398.390
where: short stacking energy: -153.860
Base-Backbone interact. energy: -0.003
local terms energy: -152.656937
where:
bonds (distance) C4'-P energy: -31.928
bonds (distance) P-C4' energy: -26.356
flat angles C4'-P-C4' energy: -29.628
flat angles P-C4'-P energy: -17.093
tors. eta vs tors. theta energy: -47.652
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: 5, replica: 10
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -546.791745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.791745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.388005 (E_RNA)
where:
Base-Base interactions energy: -395.096
where: short stacking energy: -154.898
Base-Backbone interact. energy: -0.093
local terms energy: -152.198490
where:
bonds (distance) C4'-P energy: -28.483
bonds (distance) P-C4' energy: -22.117
flat angles C4'-P-C4' energy: -32.284
flat angles P-C4'-P energy: -21.496
tors. eta vs tors. theta energy: -47.819
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: 6, replica: 5
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -537.402363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.402363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.904613 (E_RNA)
where:
Base-Base interactions energy: -379.999
where: short stacking energy: -146.128
Base-Backbone interact. energy: -0.021
local terms energy: -157.903629
where:
bonds (distance) C4'-P energy: -28.250
bonds (distance) P-C4' energy: -29.872
flat angles C4'-P-C4' energy: -27.246
flat angles P-C4'-P energy: -23.641
tors. eta vs tors. theta energy: -48.895
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -520.916970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.916970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.351549 (E_RNA)
where:
Base-Base interactions energy: -380.076
where: short stacking energy: -148.896
Base-Backbone interact. energy: -0.009
local terms energy: -141.266338
where:
bonds (distance) C4'-P energy: -26.981
bonds (distance) P-C4' energy: -21.757
flat angles C4'-P-C4' energy: -27.016
flat angles P-C4'-P energy: -21.257
tors. eta vs tors. theta energy: -44.255
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: 295
Temperature: 1.250000
Total energy: -519.736382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.736382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.916275 (E_RNA)
where:
Base-Base interactions energy: -387.162
where: short stacking energy: -151.025
Base-Backbone interact. energy: -0.332
local terms energy: -132.421866
where:
bonds (distance) C4'-P energy: -18.815
bonds (distance) P-C4' energy: -20.438
flat angles C4'-P-C4' energy: -24.845
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -45.077
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: 9, replica: 3
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -516.675253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.675253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.242859 (E_RNA)
where:
Base-Base interactions energy: -373.632
where: short stacking energy: -147.145
Base-Backbone interact. energy: -0.121
local terms energy: -143.489922
where:
bonds (distance) C4'-P energy: -21.808
bonds (distance) P-C4' energy: -24.371
flat angles C4'-P-C4' energy: -30.964
flat angles P-C4'-P energy: -20.777
tors. eta vs tors. theta energy: -45.570
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -492.476642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.476642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.040408 (E_RNA)
where:
Base-Base interactions energy: -367.576
where: short stacking energy: -137.590
Base-Backbone interact. energy: -0.091
local terms energy: -125.373832
where:
bonds (distance) C4'-P energy: -24.735
bonds (distance) P-C4' energy: -24.180
flat angles C4'-P-C4' energy: -21.136
flat angles P-C4'-P energy: -15.674
tors. eta vs tors. theta energy: -39.649
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -578.037717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.037717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.127300 (E_RNA)
where:
Base-Base interactions energy: -418.574
where: short stacking energy: -164.831
Base-Backbone interact. energy: -0.009
local terms energy: -159.544354
where:
bonds (distance) C4'-P energy: -22.764
bonds (distance) P-C4' energy: -30.927
flat angles C4'-P-C4' energy: -31.230
flat angles P-C4'-P energy: -23.517
tors. eta vs tors. theta energy: -51.107
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: 8
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -565.216920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.216920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.613408 (E_RNA)
where:
Base-Base interactions energy: -402.453
where: short stacking energy: -159.659
Base-Backbone interact. energy: -0.002
local terms energy: -163.158371
where:
bonds (distance) C4'-P energy: -29.467
bonds (distance) P-C4' energy: -30.534
flat angles C4'-P-C4' energy: -30.335
flat angles P-C4'-P energy: -25.321
tors. eta vs tors. theta energy: -47.502
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -554.002926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.002926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.436066 (E_RNA)
where:
Base-Base interactions energy: -395.660
where: short stacking energy: -158.366
Base-Backbone interact. energy: -0.219
local terms energy: -158.556847
where:
bonds (distance) C4'-P energy: -26.910
bonds (distance) P-C4' energy: -30.200
flat angles C4'-P-C4' energy: -31.109
flat angles P-C4'-P energy: -24.343
tors. eta vs tors. theta energy: -45.994
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: 4
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -543.301916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.301916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.646962 (E_RNA)
where:
Base-Base interactions energy: -384.954
where: short stacking energy: -150.822
Base-Backbone interact. energy: 0.898
local terms energy: -159.591434
where:
bonds (distance) C4'-P energy: -24.503
bonds (distance) P-C4' energy: -31.191
flat angles C4'-P-C4' energy: -33.494
flat angles P-C4'-P energy: -22.177
tors. eta vs tors. theta energy: -48.226
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: 10
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -529.643168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.643168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.573100 (E_RNA)
where:
Base-Base interactions energy: -387.452
where: short stacking energy: -147.285
Base-Backbone interact. energy: 1.555
local terms energy: -144.675724
where:
bonds (distance) C4'-P energy: -22.054
bonds (distance) P-C4' energy: -25.790
flat angles C4'-P-C4' energy: -33.743
flat angles P-C4'-P energy: -18.827
tors. eta vs tors. theta energy: -44.262
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -534.329186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.329186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.158455 (E_RNA)
where:
Base-Base interactions energy: -383.982
where: short stacking energy: -149.485
Base-Backbone interact. energy: -0.007
local terms energy: -151.401299
where:
bonds (distance) C4'-P energy: -27.865
bonds (distance) P-C4' energy: -25.338
flat angles C4'-P-C4' energy: -32.192
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -43.924
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -530.533322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.533322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.160984 (E_RNA)
where:
Base-Base interactions energy: -383.121
where: short stacking energy: -156.162
Base-Backbone interact. energy: -0.007
local terms energy: -148.032492
where:
bonds (distance) C4'-P energy: -16.320
bonds (distance) P-C4' energy: -27.544
flat angles C4'-P-C4' energy: -32.954
flat angles P-C4'-P energy: -22.104
tors. eta vs tors. theta energy: -49.110
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: 9
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -518.694265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.694265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.094854 (E_RNA)
where:
Base-Base interactions energy: -373.440
where: short stacking energy: -146.462
Base-Backbone interact. energy: -0.001
local terms energy: -145.653695
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -27.460
flat angles C4'-P-C4' energy: -30.915
flat angles P-C4'-P energy: -18.668
tors. eta vs tors. theta energy: -45.392
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: 9, replica: 3
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -514.528734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.528734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.084949 (E_RNA)
where:
Base-Base interactions energy: -370.209
where: short stacking energy: -138.320
Base-Backbone interact. energy: -0.010
local terms energy: -144.866117
where:
bonds (distance) C4'-P energy: -22.616
bonds (distance) P-C4' energy: -29.912
flat angles C4'-P-C4' energy: -28.252
flat angles P-C4'-P energy: -16.234
tors. eta vs tors. theta energy: -47.852
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: 1
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -490.596355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.596355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.337446 (E_RNA)
where:
Base-Base interactions energy: -357.481
where: short stacking energy: -128.906
Base-Backbone interact. energy: -0.154
local terms energy: -133.702869
where:
bonds (distance) C4'-P energy: -26.429
bonds (distance) P-C4' energy: -28.050
flat angles C4'-P-C4' energy: -22.537
flat angles P-C4'-P energy: -12.483
tors. eta vs tors. theta energy: -44.204
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: 1, replica: 7
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -565.094936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.094936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.167329 (E_RNA)
where:
Base-Base interactions energy: -404.974
where: short stacking energy: -158.548
Base-Backbone interact. energy: -0.510
local terms energy: -159.684030
where:
bonds (distance) C4'-P energy: -30.159
bonds (distance) P-C4' energy: -26.414
flat angles C4'-P-C4' energy: -34.674
flat angles P-C4'-P energy: -23.154
tors. eta vs tors. theta energy: -45.283
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: 2, replica: 8
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -568.398446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.398446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.658420 (E_RNA)
where:
Base-Base interactions energy: -401.987
where: short stacking energy: -155.524
Base-Backbone interact. energy: -0.477
local terms energy: -166.194324
where:
bonds (distance) C4'-P energy: -26.502
bonds (distance) P-C4' energy: -33.010
flat angles C4'-P-C4' energy: -35.274
flat angles P-C4'-P energy: -22.211
tors. eta vs tors. theta energy: -49.196
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: 297
Temperature: 1.000000
Total energy: -556.820339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.820339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.017095 (E_RNA)
where:
Base-Base interactions energy: -402.683
where: short stacking energy: -164.069
Base-Backbone interact. energy: -0.008
local terms energy: -154.980873
where:
bonds (distance) C4'-P energy: -21.360
bonds (distance) P-C4' energy: -32.380
flat angles C4'-P-C4' energy: -29.948
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -49.765
Dist. restrs. and SS energy: 0.197 (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: 4
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -542.719744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.719744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.347040 (E_RNA)
where:
Base-Base interactions energy: -396.830
where: short stacking energy: -158.231
Base-Backbone interact. energy: 0.935
local terms energy: -147.452281
where:
bonds (distance) C4'-P energy: -23.260
bonds (distance) P-C4' energy: -30.738
flat angles C4'-P-C4' energy: -26.670
flat angles P-C4'-P energy: -18.349
tors. eta vs tors. theta energy: -48.435
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -542.883389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.883389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.174198 (E_RNA)
where:
Base-Base interactions energy: -395.200
where: short stacking energy: -152.994
Base-Backbone interact. energy: -0.002
local terms energy: -147.971657
where:
bonds (distance) C4'-P energy: -23.374
bonds (distance) P-C4' energy: -28.185
flat angles C4'-P-C4' energy: -25.787
flat angles P-C4'-P energy: -20.128
tors. eta vs tors. theta energy: -50.498
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: 6
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -535.427158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.427158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.919360 (E_RNA)
where:
Base-Base interactions energy: -400.600
where: short stacking energy: -164.360
Base-Backbone interact. energy: -0.002
local terms energy: -135.317382
where:
bonds (distance) C4'-P energy: -21.789
bonds (distance) P-C4' energy: -18.512
flat angles C4'-P-C4' energy: -27.372
flat angles P-C4'-P energy: -19.477
tors. eta vs tors. theta energy: -48.167
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: 7, replica: 5
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -524.761836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.761836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.164741 (E_RNA)
where:
Base-Base interactions energy: -398.598
where: short stacking energy: -157.586
Base-Backbone interact. energy: -0.316
local terms energy: -126.257539
where:
bonds (distance) C4'-P energy: -14.542
bonds (distance) P-C4' energy: -20.866
flat angles C4'-P-C4' energy: -29.733
flat angles P-C4'-P energy: -17.032
tors. eta vs tors. theta energy: -44.083
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -525.919861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.919861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.290057 (E_RNA)
where:
Base-Base interactions energy: -377.737
where: short stacking energy: -147.241
Base-Backbone interact. energy: -0.002
local terms energy: -148.550429
where:
bonds (distance) C4'-P energy: -25.013
bonds (distance) P-C4' energy: -28.004
flat angles C4'-P-C4' energy: -26.437
flat angles P-C4'-P energy: -22.203
tors. eta vs tors. theta energy: -46.894
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: 9, replica: 3
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -508.383879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.383879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.126970 (E_RNA)
where:
Base-Base interactions energy: -382.708
where: short stacking energy: -147.853
Base-Backbone interact. energy: -0.038
local terms energy: -126.380569
where:
bonds (distance) C4'-P energy: -20.771
bonds (distance) P-C4' energy: -21.482
flat angles C4'-P-C4' energy: -28.377
flat angles P-C4'-P energy: -12.692
tors. eta vs tors. theta energy: -43.059
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: 1
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -485.080277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.080277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.963572 (E_RNA)
where:
Base-Base interactions energy: -360.139
where: short stacking energy: -144.311
Base-Backbone interact. energy: -0.403
local terms energy: -125.421836
where:
bonds (distance) C4'-P energy: -22.534
bonds (distance) P-C4' energy: -16.645
flat angles C4'-P-C4' energy: -29.411
flat angles P-C4'-P energy: -12.733
tors. eta vs tors. theta energy: -44.099
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -570.368609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.368609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.456634 (E_RNA)
where:
Base-Base interactions energy: -407.712
where: short stacking energy: -160.093
Base-Backbone interact. energy: -0.128
local terms energy: -162.616098
where:
bonds (distance) C4'-P energy: -28.907
bonds (distance) P-C4' energy: -28.807
flat angles C4'-P-C4' energy: -32.681
flat angles P-C4'-P energy: -24.729
tors. eta vs tors. theta energy: -47.493
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: 7
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -559.745328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.745328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.994296 (E_RNA)
where:
Base-Base interactions energy: -394.574
where: short stacking energy: -156.592
Base-Backbone interact. energy: -0.171
local terms energy: -165.249461
where:
bonds (distance) C4'-P energy: -33.427
bonds (distance) P-C4' energy: -24.176
flat angles C4'-P-C4' energy: -32.205
flat angles P-C4'-P energy: -26.702
tors. eta vs tors. theta energy: -48.739
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: 2
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -558.198913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.198913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.521590 (E_RNA)
where:
Base-Base interactions energy: -393.353
where: short stacking energy: -155.208
Base-Backbone interact. energy: -0.296
local terms energy: -164.871828
where:
bonds (distance) C4'-P energy: -31.698
bonds (distance) P-C4' energy: -32.909
flat angles C4'-P-C4' energy: -26.811
flat angles P-C4'-P energy: -24.958
tors. eta vs tors. theta energy: -48.496
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -546.643443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.643443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.254377 (E_RNA)
where:
Base-Base interactions energy: -389.008
where: short stacking energy: -152.566
Base-Backbone interact. energy: 0.753
local terms energy: -158.999246
where:
bonds (distance) C4'-P energy: -26.724
bonds (distance) P-C4' energy: -28.941
flat angles C4'-P-C4' energy: -33.100
flat angles P-C4'-P energy: -20.439
tors. eta vs tors. theta energy: -49.796
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -538.474851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.474851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.088183 (E_RNA)
where:
Base-Base interactions energy: -397.492
where: short stacking energy: -162.655
Base-Backbone interact. energy: -0.007
local terms energy: -141.588602
where:
bonds (distance) C4'-P energy: -19.254
bonds (distance) P-C4' energy: -24.268
flat angles C4'-P-C4' energy: -29.347
flat angles P-C4'-P energy: -19.507
tors. eta vs tors. theta energy: -49.214
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: 6, replica: 10
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -537.047088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.047088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.287104 (E_RNA)
where:
Base-Base interactions energy: -392.792
where: short stacking energy: -156.916
Base-Backbone interact. energy: -0.611
local terms energy: -143.968448
where:
bonds (distance) C4'-P energy: -22.673
bonds (distance) P-C4' energy: -27.715
flat angles C4'-P-C4' energy: -26.288
flat angles P-C4'-P energy: -20.415
tors. eta vs tors. theta energy: -46.877
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -525.689043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.689043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.847487 (E_RNA)
where:
Base-Base interactions energy: -394.755
where: short stacking energy: -148.326
Base-Backbone interact. energy: -0.015
local terms energy: -131.078034
where:
bonds (distance) C4'-P energy: -17.111
bonds (distance) P-C4' energy: -23.196
flat angles C4'-P-C4' energy: -26.973
flat angles P-C4'-P energy: -17.753
tors. eta vs tors. theta energy: -46.044
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: 5
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -526.675090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.675090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.022978 (E_RNA)
where:
Base-Base interactions energy: -379.072
where: short stacking energy: -151.676
Base-Backbone interact. energy: -0.003
local terms energy: -148.909126
where:
bonds (distance) C4'-P energy: -23.266
bonds (distance) P-C4' energy: -29.358
flat angles C4'-P-C4' energy: -32.965
flat angles P-C4'-P energy: -18.106
tors. eta vs tors. theta energy: -45.214
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -507.296051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.296051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.549552 (E_RNA)
where:
Base-Base interactions energy: -372.911
where: short stacking energy: -142.720
Base-Backbone interact. energy: -0.094
local terms energy: -134.544092
where:
bonds (distance) C4'-P energy: -16.896
bonds (distance) P-C4' energy: -20.149
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -20.400
tors. eta vs tors. theta energy: -45.751
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: 10, replica: 1
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -502.610462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.610462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.772707 (E_RNA)
where:
Base-Base interactions energy: -371.199
where: short stacking energy: -150.174
Base-Backbone interact. energy: -0.540
local terms energy: -131.033705
where:
bonds (distance) C4'-P energy: -18.259
bonds (distance) P-C4' energy: -20.054
flat angles C4'-P-C4' energy: -27.504
flat angles P-C4'-P energy: -21.534
tors. eta vs tors. theta energy: -43.684
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -568.543420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.543420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.710155 (E_RNA)
where:
Base-Base interactions energy: -412.748
where: short stacking energy: -163.773
Base-Backbone interact. energy: -0.001
local terms energy: -155.961842
where:
bonds (distance) C4'-P energy: -27.137
bonds (distance) P-C4' energy: -32.337
flat angles C4'-P-C4' energy: -27.587
flat angles P-C4'-P energy: -21.120
tors. eta vs tors. theta energy: -47.781
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: 2
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -551.034038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.034038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.393887 (E_RNA)
where:
Base-Base interactions energy: -393.153
where: short stacking energy: -158.839
Base-Backbone interact. energy: 0.147
local terms energy: -158.584909
where:
bonds (distance) C4'-P energy: -28.868
bonds (distance) P-C4' energy: -32.061
flat angles C4'-P-C4' energy: -28.605
flat angles P-C4'-P energy: -21.345
tors. eta vs tors. theta energy: -47.705
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -561.748399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.748399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.423313 (E_RNA)
where:
Base-Base interactions energy: -393.180
where: short stacking energy: -158.908
Base-Backbone interact. energy: -0.315
local terms energy: -168.928563
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -33.238
flat angles C4'-P-C4' energy: -31.764
flat angles P-C4'-P energy: -27.059
tors. eta vs tors. theta energy: -51.533
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -535.666040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.666040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.929509 (E_RNA)
where:
Base-Base interactions energy: -382.464
where: short stacking energy: -144.246
Base-Backbone interact. energy: -0.010
local terms energy: -153.455717
where:
bonds (distance) C4'-P energy: -27.704
bonds (distance) P-C4' energy: -26.991
flat angles C4'-P-C4' energy: -34.796
flat angles P-C4'-P energy: -20.647
tors. eta vs tors. theta energy: -43.319
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -541.338305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.338305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.822217 (E_RNA)
where:
Base-Base interactions energy: -396.922
where: short stacking energy: -155.945
Base-Backbone interact. energy: -0.166
local terms energy: -144.734427
where:
bonds (distance) C4'-P energy: -25.671
bonds (distance) P-C4' energy: -12.826
flat angles C4'-P-C4' energy: -31.921
flat angles P-C4'-P energy: -23.359
tors. eta vs tors. theta energy: -50.958
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: 9
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -527.986898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.986898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.525235 (E_RNA)
where:
Base-Base interactions energy: -385.958
where: short stacking energy: -148.603
Base-Backbone interact. energy: -0.440
local terms energy: -142.127321
where:
bonds (distance) C4'-P energy: -24.681
bonds (distance) P-C4' energy: -25.307
flat angles C4'-P-C4' energy: -27.560
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -43.250
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -518.874468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.874468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.389637 (E_RNA)
where:
Base-Base interactions energy: -379.931
where: short stacking energy: -148.979
Base-Backbone interact. energy: -0.735
local terms energy: -138.952195
where:
bonds (distance) C4'-P energy: -17.797
bonds (distance) P-C4' energy: -26.284
flat angles C4'-P-C4' energy: -27.026
flat angles P-C4'-P energy: -21.540
tors. eta vs tors. theta energy: -46.305
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -517.369478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.369478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.781431 (E_RNA)
where:
Base-Base interactions energy: -377.333
where: short stacking energy: -146.911
Base-Backbone interact. energy: -0.015
local terms energy: -140.433340
where:
bonds (distance) C4'-P energy: -20.979
bonds (distance) P-C4' energy: -24.752
flat angles C4'-P-C4' energy: -31.003
flat angles P-C4'-P energy: -17.510
tors. eta vs tors. theta energy: -46.189
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: 9, replica: 5
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -516.727935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.727935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.434674 (E_RNA)
where:
Base-Base interactions energy: -378.868
where: short stacking energy: -149.284
Base-Backbone interact. energy: -0.048
local terms energy: -138.518838
where:
bonds (distance) C4'-P energy: -24.335
bonds (distance) P-C4' energy: -16.981
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -17.572
tors. eta vs tors. theta energy: -48.836
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -489.208851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.208851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.611919 (E_RNA)
where:
Base-Base interactions energy: -362.186
where: short stacking energy: -136.178
Base-Backbone interact. energy: 0.744
local terms energy: -128.169674
where:
bonds (distance) C4'-P energy: -15.767
bonds (distance) P-C4' energy: -23.668
flat angles C4'-P-C4' energy: -26.743
flat angles P-C4'-P energy: -16.829
tors. eta vs tors. theta energy: -45.163
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: 1, replica: 8
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -563.591907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.591907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.915713 (E_RNA)
where:
Base-Base interactions energy: -410.461
where: short stacking energy: -165.356
Base-Backbone interact. energy: -0.010
local terms energy: -153.444995
where:
bonds (distance) C4'-P energy: -25.631
bonds (distance) P-C4' energy: -23.901
flat angles C4'-P-C4' energy: -30.943
flat angles P-C4'-P energy: -26.486
tors. eta vs tors. theta energy: -46.482
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -564.882985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.882985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.114773 (E_RNA)
where:
Base-Base interactions energy: -411.884
where: short stacking energy: -165.037
Base-Backbone interact. energy: -0.001
local terms energy: -154.199357
where:
bonds (distance) C4'-P energy: -27.753
bonds (distance) P-C4' energy: -22.209
flat angles C4'-P-C4' energy: -28.985
flat angles P-C4'-P energy: -26.218
tors. eta vs tors. theta energy: -49.034
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -547.084323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.084323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.476257 (E_RNA)
where:
Base-Base interactions energy: -404.723
where: short stacking energy: -161.077
Base-Backbone interact. energy: -0.888
local terms energy: -141.865162
where:
bonds (distance) C4'-P energy: -26.823
bonds (distance) P-C4' energy: -17.614
flat angles C4'-P-C4' energy: -30.256
flat angles P-C4'-P energy: -19.628
tors. eta vs tors. theta energy: -47.544
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -555.755134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.755134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.961362 (E_RNA)
where:
Base-Base interactions energy: -397.485
where: short stacking energy: -154.755
Base-Backbone interact. energy: -0.001
local terms energy: -162.698812
where:
bonds (distance) C4'-P energy: -27.034
bonds (distance) P-C4' energy: -25.078
flat angles C4'-P-C4' energy: -34.601
flat angles P-C4'-P energy: -27.016
tors. eta vs tors. theta energy: -48.970
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.223 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -557.880042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.880042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.548873 (E_RNA)
where:
Base-Base interactions energy: -400.016
where: short stacking energy: -158.840
Base-Backbone interact. energy: -0.024
local terms energy: -158.508717
where:
bonds (distance) C4'-P energy: -26.233
bonds (distance) P-C4' energy: -29.995
flat angles C4'-P-C4' energy: -32.157
flat angles P-C4'-P energy: -21.786
tors. eta vs tors. theta energy: -48.338
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -532.884676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.884676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.262776 (E_RNA)
where:
Base-Base interactions energy: -383.498
where: short stacking energy: -145.447
Base-Backbone interact. energy: -0.046
local terms energy: -149.718432
where:
bonds (distance) C4'-P energy: -19.358
bonds (distance) P-C4' energy: -31.730
flat angles C4'-P-C4' energy: -29.128
flat angles P-C4'-P energy: -22.516
tors. eta vs tors. theta energy: -46.986
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: 3
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -527.269230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.269230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.636909 (E_RNA)
where:
Base-Base interactions energy: -382.113
where: short stacking energy: -150.117
Base-Backbone interact. energy: -0.053
local terms energy: -145.470169
where:
bonds (distance) C4'-P energy: -26.508
bonds (distance) P-C4' energy: -21.098
flat angles C4'-P-C4' energy: -29.023
flat angles P-C4'-P energy: -22.241
tors. eta vs tors. theta energy: -46.601
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: 8, replica: 10
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -525.247970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.247970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.452700 (E_RNA)
where:
Base-Base interactions energy: -381.624
where: short stacking energy: -150.973
Base-Backbone interact. energy: -0.004
local terms energy: -143.824890
where:
bonds (distance) C4'-P energy: -21.639
bonds (distance) P-C4' energy: -20.981
flat angles C4'-P-C4' energy: -30.703
flat angles P-C4'-P energy: -23.908
tors. eta vs tors. theta energy: -46.593
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -507.241603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.241603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.753019 (E_RNA)
where:
Base-Base interactions energy: -374.758
where: short stacking energy: -144.647
Base-Backbone interact. energy: -0.016
local terms energy: -132.978961
where:
bonds (distance) C4'-P energy: -15.664
bonds (distance) P-C4' energy: -19.265
flat angles C4'-P-C4' energy: -27.611
flat angles P-C4'-P energy: -25.058
tors. eta vs tors. theta energy: -45.382
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: 10, replica: 5
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -516.942551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.942551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.471072 (E_RNA)
where:
Base-Base interactions energy: -387.167
where: short stacking energy: -150.893
Base-Backbone interact. energy: -0.100
local terms energy: -136.304553
where:
bonds (distance) C4'-P energy: -17.271
bonds (distance) P-C4' energy: -22.478
flat angles C4'-P-C4' energy: -30.659
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -45.255
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.101 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -580.823216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.823216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.913476 (E_RNA)
where:
Base-Base interactions energy: -422.059
where: short stacking energy: -168.529
Base-Backbone interact. energy: -0.240
local terms energy: -158.614676
where:
bonds (distance) C4'-P energy: -23.808
bonds (distance) P-C4' energy: -26.480
flat angles C4'-P-C4' energy: -31.384
flat angles P-C4'-P energy: -24.391
tors. eta vs tors. theta energy: -52.552
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: 6
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -555.695922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.695922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.077534 (E_RNA)
where:
Base-Base interactions energy: -410.288
where: short stacking energy: -165.418
Base-Backbone interact. energy: -0.014
local terms energy: -145.775266
where:
bonds (distance) C4'-P energy: -16.452
bonds (distance) P-C4' energy: -29.143
flat angles C4'-P-C4' energy: -28.154
flat angles P-C4'-P energy: -22.757
tors. eta vs tors. theta energy: -49.270
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -561.371426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.371426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.881533 (E_RNA)
where:
Base-Base interactions energy: -404.896
where: short stacking energy: -163.775
Base-Backbone interact. energy: -0.001
local terms energy: -156.985262
where:
bonds (distance) C4'-P energy: -26.702
bonds (distance) P-C4' energy: -29.539
flat angles C4'-P-C4' energy: -31.604
flat angles P-C4'-P energy: -21.711
tors. eta vs tors. theta energy: -47.430
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -547.585916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.585916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.060094 (E_RNA)
where:
Base-Base interactions energy: -395.211
where: short stacking energy: -157.382
Base-Backbone interact. energy: -0.090
local terms energy: -152.758732
where:
bonds (distance) C4'-P energy: -27.564
bonds (distance) P-C4' energy: -26.077
flat angles C4'-P-C4' energy: -28.645
flat angles P-C4'-P energy: -21.512
tors. eta vs tors. theta energy: -48.961
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: 7
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -556.513652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.513652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.832924 (E_RNA)
where:
Base-Base interactions energy: -406.544
where: short stacking energy: -160.773
Base-Backbone interact. energy: -0.086
local terms energy: -150.403910
where:
bonds (distance) C4'-P energy: -26.086
bonds (distance) P-C4' energy: -27.056
flat angles C4'-P-C4' energy: -30.972
flat angles P-C4'-P energy: -15.605
tors. eta vs tors. theta energy: -50.685
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -539.852255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.852255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.185307 (E_RNA)
where:
Base-Base interactions energy: -382.621
where: short stacking energy: -148.935
Base-Backbone interact. energy: -0.114
local terms energy: -157.450235
where:
bonds (distance) C4'-P energy: -22.893
bonds (distance) P-C4' energy: -33.079
flat angles C4'-P-C4' energy: -29.140
flat angles P-C4'-P energy: -26.178
tors. eta vs tors. theta energy: -46.160
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -521.788857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.788857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.937155 (E_RNA)
where:
Base-Base interactions energy: -375.551
where: short stacking energy: -149.745
Base-Backbone interact. energy: -0.026
local terms energy: -146.360553
where:
bonds (distance) C4'-P energy: -18.936
bonds (distance) P-C4' energy: -28.683
flat angles C4'-P-C4' energy: -30.811
flat angles P-C4'-P energy: -21.137
tors. eta vs tors. theta energy: -46.794
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: 10
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -523.098614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.098614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.617535 (E_RNA)
where:
Base-Base interactions energy: -379.616
where: short stacking energy: -149.899
Base-Backbone interact. energy: -0.003
local terms energy: -143.998482
where:
bonds (distance) C4'-P energy: -28.722
bonds (distance) P-C4' energy: -17.620
flat angles C4'-P-C4' energy: -27.681
flat angles P-C4'-P energy: -22.288
tors. eta vs tors. theta energy: -47.688
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: 9, replica: 1
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -504.586769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.586769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.047517 (E_RNA)
where:
Base-Base interactions energy: -363.861
where: short stacking energy: -140.426
Base-Backbone interact. energy: -0.287
local terms energy: -140.899742
where:
bonds (distance) C4'-P energy: -18.212
bonds (distance) P-C4' energy: -30.299
flat angles C4'-P-C4' energy: -27.902
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -43.234
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: 5
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -500.681790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.681790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.127426 (E_RNA)
where:
Base-Base interactions energy: -360.796
where: short stacking energy: -139.175
Base-Backbone interact. energy: -0.092
local terms energy: -140.805469
where:
bonds (distance) C4'-P energy: -25.901
bonds (distance) P-C4' energy: -22.158
flat angles C4'-P-C4' energy: -31.452
flat angles P-C4'-P energy: -19.798
tors. eta vs tors. theta energy: -41.497
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -576.698206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.698206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.031096 (E_RNA)
where:
Base-Base interactions energy: -412.103
where: short stacking energy: -171.718
Base-Backbone interact. energy: -0.011
local terms energy: -164.917240
where:
bonds (distance) C4'-P energy: -25.843
bonds (distance) P-C4' energy: -32.693
flat angles C4'-P-C4' energy: -35.489
flat angles P-C4'-P energy: -19.461
tors. eta vs tors. theta energy: -51.432
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -563.117425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.117425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.226354 (E_RNA)
where:
Base-Base interactions energy: -413.251
where: short stacking energy: -163.817
Base-Backbone interact. energy: -0.071
local terms energy: -149.904476
where:
bonds (distance) C4'-P energy: -27.850
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -23.005
flat angles P-C4'-P energy: -22.710
tors. eta vs tors. theta energy: -48.003
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: 302
Temperature: 1.000000
Total energy: -561.096569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.096569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.352236 (E_RNA)
where:
Base-Base interactions energy: -403.100
where: short stacking energy: -166.275
Base-Backbone interact. energy: -0.007
local terms energy: -158.245361
where:
bonds (distance) C4'-P energy: -27.592
bonds (distance) P-C4' energy: -27.906
flat angles C4'-P-C4' energy: -34.107
flat angles P-C4'-P energy: -18.662
tors. eta vs tors. theta energy: -49.978
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: 9
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -541.920845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.920845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.206518 (E_RNA)
where:
Base-Base interactions energy: -395.879
where: short stacking energy: -154.992
Base-Backbone interact. energy: -0.159
local terms energy: -146.167607
where:
bonds (distance) C4'-P energy: -24.552
bonds (distance) P-C4' energy: -27.198
flat angles C4'-P-C4' energy: -26.630
flat angles P-C4'-P energy: -20.375
tors. eta vs tors. theta energy: -47.412
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: 3
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -537.340962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.340962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.525275 (E_RNA)
where:
Base-Base interactions energy: -388.945
where: short stacking energy: -153.079
Base-Backbone interact. energy: -0.178
local terms energy: -148.402345
where:
bonds (distance) C4'-P energy: -25.548
bonds (distance) P-C4' energy: -34.615
flat angles C4'-P-C4' energy: -25.628
flat angles P-C4'-P energy: -18.428
tors. eta vs tors. theta energy: -44.182
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: 6, replica: 7
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -547.617281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.617281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.869382 (E_RNA)
where:
Base-Base interactions energy: -384.902
where: short stacking energy: -152.536
Base-Backbone interact. energy: -0.313
local terms energy: -162.654471
where:
bonds (distance) C4'-P energy: -32.606
bonds (distance) P-C4' energy: -26.408
flat angles C4'-P-C4' energy: -31.067
flat angles P-C4'-P energy: -25.362
tors. eta vs tors. theta energy: -47.211
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -514.525177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.525177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.045956 (E_RNA)
where:
Base-Base interactions energy: -376.370
where: short stacking energy: -143.825
Base-Backbone interact. energy: -0.144
local terms energy: -138.531996
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -24.335
flat angles C4'-P-C4' energy: -28.399
flat angles P-C4'-P energy: -20.415
tors. eta vs tors. theta energy: -40.876
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -523.312843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.312843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.686194 (E_RNA)
where:
Base-Base interactions energy: -377.880
where: short stacking energy: -156.729
Base-Backbone interact. energy: -0.708
local terms energy: -145.915586
where:
bonds (distance) C4'-P energy: -29.381
bonds (distance) P-C4' energy: -28.248
flat angles C4'-P-C4' energy: -26.968
flat angles P-C4'-P energy: -18.259
tors. eta vs tors. theta energy: -43.061
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -497.543942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.543942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.603195 (E_RNA)
where:
Base-Base interactions energy: -370.184
where: short stacking energy: -148.853
Base-Backbone interact. energy: -0.123
local terms energy: -128.296937
where:
bonds (distance) C4'-P energy: -17.848
bonds (distance) P-C4' energy: -27.034
flat angles C4'-P-C4' energy: -27.976
flat angles P-C4'-P energy: -10.262
tors. eta vs tors. theta energy: -45.179
Dist. restrs. and SS energy: 1.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -486.085027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.085027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.151940 (E_RNA)
where:
Base-Base interactions energy: -357.920
where: short stacking energy: -141.581
Base-Backbone interact. energy: -0.192
local terms energy: -129.765608
where:
bonds (distance) C4'-P energy: -21.702
bonds (distance) P-C4' energy: -25.540
flat angles C4'-P-C4' energy: -26.603
flat angles P-C4'-P energy: -15.586
tors. eta vs tors. theta energy: -40.335
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -576.597871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.597871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.931749 (E_RNA)
where:
Base-Base interactions energy: -411.900
where: short stacking energy: -165.667
Base-Backbone interact. energy: -0.001
local terms energy: -165.030731
where:
bonds (distance) C4'-P energy: -28.889
bonds (distance) P-C4' energy: -24.301
flat angles C4'-P-C4' energy: -31.616
flat angles P-C4'-P energy: -27.913
tors. eta vs tors. theta energy: -52.311
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -559.705000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.705000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.049812 (E_RNA)
where:
Base-Base interactions energy: -403.151
where: short stacking energy: -160.436
Base-Backbone interact. energy: -0.214
local terms energy: -156.684732
where:
bonds (distance) C4'-P energy: -20.530
bonds (distance) P-C4' energy: -28.045
flat angles C4'-P-C4' energy: -33.312
flat angles P-C4'-P energy: -24.289
tors. eta vs tors. theta energy: -50.509
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -564.483518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.483518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.873000 (E_RNA)
where:
Base-Base interactions energy: -403.057
where: short stacking energy: -159.895
Base-Backbone interact. energy: -0.596
local terms energy: -161.220274
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -32.517
flat angles C4'-P-C4' energy: -28.725
flat angles P-C4'-P energy: -27.427
tors. eta vs tors. theta energy: -48.715
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: 3
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -548.370934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.370934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.802957 (E_RNA)
where:
Base-Base interactions energy: -399.994
where: short stacking energy: -157.008
Base-Backbone interact. energy: -0.216
local terms energy: -148.996001
where:
bonds (distance) C4'-P energy: -26.304
bonds (distance) P-C4' energy: -24.827
flat angles C4'-P-C4' energy: -29.346
flat angles P-C4'-P energy: -23.209
tors. eta vs tors. theta energy: -45.311
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -541.222614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.222614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.544095 (E_RNA)
where:
Base-Base interactions energy: -390.060
where: short stacking energy: -154.934
Base-Backbone interact. energy: -0.708
local terms energy: -150.775728
where:
bonds (distance) C4'-P energy: -26.858
bonds (distance) P-C4' energy: -28.962
flat angles C4'-P-C4' energy: -29.416
flat angles P-C4'-P energy: -19.107
tors. eta vs tors. theta energy: -46.432
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: 7
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -546.602496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.602496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.947921 (E_RNA)
where:
Base-Base interactions energy: -382.807
where: short stacking energy: -153.192
Base-Backbone interact. energy: -0.158
local terms energy: -163.982273
where:
bonds (distance) C4'-P energy: -24.629
bonds (distance) P-C4' energy: -31.133
flat angles C4'-P-C4' energy: -31.758
flat angles P-C4'-P energy: -29.119
tors. eta vs tors. theta energy: -47.343
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -537.016299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.016299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.628091 (E_RNA)
where:
Base-Base interactions energy: -385.815
where: short stacking energy: -157.335
Base-Backbone interact. energy: -0.002
local terms energy: -152.967471
where:
bonds (distance) C4'-P energy: -23.029
bonds (distance) P-C4' energy: -24.870
flat angles C4'-P-C4' energy: -33.279
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -48.618
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -504.425240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.425240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.700790 (E_RNA)
where:
Base-Base interactions energy: -369.962
where: short stacking energy: -141.479
Base-Backbone interact. energy: -0.076
local terms energy: -134.663256
where:
bonds (distance) C4'-P energy: -19.497
bonds (distance) P-C4' energy: -24.230
flat angles C4'-P-C4' energy: -25.623
flat angles P-C4'-P energy: -17.245
tors. eta vs tors. theta energy: -48.068
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: 9, replica: 1
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -515.645686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.645686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.680824 (E_RNA)
where:
Base-Base interactions energy: -388.111
where: short stacking energy: -157.614
Base-Backbone interact. energy: -0.004
local terms energy: -128.566015
where:
bonds (distance) C4'-P energy: -16.398
bonds (distance) P-C4' energy: -20.084
flat angles C4'-P-C4' energy: -25.620
flat angles P-C4'-P energy: -20.293
tors. eta vs tors. theta energy: -46.171
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: 10, replica: 5
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -491.868731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.868731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.820710 (E_RNA)
where:
Base-Base interactions energy: -351.263
where: short stacking energy: -140.879
Base-Backbone interact. energy: -0.023
local terms energy: -144.300760
where:
bonds (distance) C4'-P energy: -31.581
bonds (distance) P-C4' energy: -22.331
flat angles C4'-P-C4' energy: -25.782
flat angles P-C4'-P energy: -18.820
tors. eta vs tors. theta energy: -45.787
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.766 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -575.589856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.589856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.859575 (E_RNA)
where:
Base-Base interactions energy: -410.927
where: short stacking energy: -167.232
Base-Backbone interact. energy: -0.002
local terms energy: -164.930119
where:
bonds (distance) C4'-P energy: -23.943
bonds (distance) P-C4' energy: -31.129
flat angles C4'-P-C4' energy: -33.165
flat angles P-C4'-P energy: -27.737
tors. eta vs tors. theta energy: -48.957
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -567.530585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.530585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.794587 (E_RNA)
where:
Base-Base interactions energy: -411.095
where: short stacking energy: -166.284
Base-Backbone interact. energy: -0.161
local terms energy: -156.539004
where:
bonds (distance) C4'-P energy: -26.585
bonds (distance) P-C4' energy: -29.444
flat angles C4'-P-C4' energy: -31.408
flat angles P-C4'-P energy: -22.963
tors. eta vs tors. theta energy: -46.139
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -553.759994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.759994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.190010 (E_RNA)
where:
Base-Base interactions energy: -399.017
where: short stacking energy: -152.362
Base-Backbone interact. energy: -0.293
local terms energy: -155.421927
where:
bonds (distance) C4'-P energy: -25.632
bonds (distance) P-C4' energy: -33.484
flat angles C4'-P-C4' energy: -29.231
flat angles P-C4'-P energy: -21.793
tors. eta vs tors. theta energy: -45.282
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -545.665512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.665512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.450264 (E_RNA)
where:
Base-Base interactions energy: -401.957
where: short stacking energy: -162.697
Base-Backbone interact. energy: -0.002
local terms energy: -144.490900
where:
bonds (distance) C4'-P energy: -18.606
bonds (distance) P-C4' energy: -26.745
flat angles C4'-P-C4' energy: -33.330
flat angles P-C4'-P energy: -19.135
tors. eta vs tors. theta energy: -46.675
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: 5, replica: 9
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -537.847950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.847950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.031641 (E_RNA)
where:
Base-Base interactions energy: -377.067
where: short stacking energy: -153.640
Base-Backbone interact. energy: -0.001
local terms energy: -161.152276
where:
bonds (distance) C4'-P energy: -27.174
bonds (distance) P-C4' energy: -27.525
flat angles C4'-P-C4' energy: -33.465
flat angles P-C4'-P energy: -25.363
tors. eta vs tors. theta energy: -47.625
Dist. restrs. and SS energy: 0.184 (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: 7
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -540.950141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.950141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.119771 (E_RNA)
where:
Base-Base interactions energy: -391.600
where: short stacking energy: -158.194
Base-Backbone interact. energy: -0.021
local terms energy: -152.088292
where:
bonds (distance) C4'-P energy: -29.014
bonds (distance) P-C4' energy: -26.067
flat angles C4'-P-C4' energy: -30.579
flat angles P-C4'-P energy: -20.499
tors. eta vs tors. theta energy: -45.930
Dist. restrs. and SS energy: 2.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -520.648927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.648927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.905403 (E_RNA)
where:
Base-Base interactions energy: -382.930
where: short stacking energy: -150.060
Base-Backbone interact. energy: -0.005
local terms energy: -138.131833
where:
bonds (distance) C4'-P energy: -26.529
bonds (distance) P-C4' energy: -16.126
flat angles C4'-P-C4' energy: -31.521
flat angles P-C4'-P energy: -17.789
tors. eta vs tors. theta energy: -46.167
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -524.346511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.346511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.719278 (E_RNA)
where:
Base-Base interactions energy: -377.209
where: short stacking energy: -146.601
Base-Backbone interact. energy: -0.008
local terms energy: -147.501788
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -23.321
flat angles C4'-P-C4' energy: -31.050
flat angles P-C4'-P energy: -18.726
tors. eta vs tors. theta energy: -47.114
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: 9, replica: 5
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -491.131096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.131096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.757339 (E_RNA)
where:
Base-Base interactions energy: -367.127
where: short stacking energy: -134.184
Base-Backbone interact. energy: -0.010
local terms energy: -127.029949
where:
bonds (distance) C4'-P energy: -21.367
bonds (distance) P-C4' energy: -23.719
flat angles C4'-P-C4' energy: -25.474
flat angles P-C4'-P energy: -17.155
tors. eta vs tors. theta energy: -39.315
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.409 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -487.302555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.302555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.829942 (E_RNA)
where:
Base-Base interactions energy: -357.673
where: short stacking energy: -149.845
Base-Backbone interact. energy: -0.754
local terms energy: -129.402085
where:
bonds (distance) C4'-P energy: -22.614
bonds (distance) P-C4' energy: -18.917
flat angles C4'-P-C4' energy: -25.828
flat angles P-C4'-P energy: -14.660
tors. eta vs tors. theta energy: -47.383
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: 1, replica: 6
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -562.674276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.674276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.903332 (E_RNA)
where:
Base-Base interactions energy: -405.404
where: short stacking energy: -161.284
Base-Backbone interact. energy: -0.002
local terms energy: -157.497585
where:
bonds (distance) C4'-P energy: -25.275
bonds (distance) P-C4' energy: -29.471
flat angles C4'-P-C4' energy: -29.670
flat angles P-C4'-P energy: -26.212
tors. eta vs tors. theta energy: -46.870
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: 305
Temperature: 0.950000
Total energy: -560.767428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.767428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.010373 (E_RNA)
where:
Base-Base interactions energy: -397.979
where: short stacking energy: -158.390
Base-Backbone interact. energy: -0.053
local terms energy: -162.978220
where:
bonds (distance) C4'-P energy: -27.392
bonds (distance) P-C4' energy: -32.742
flat angles C4'-P-C4' energy: -31.287
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -47.883
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -555.477191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.477191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.792034 (E_RNA)
where:
Base-Base interactions energy: -396.510
where: short stacking energy: -153.914
Base-Backbone interact. energy: -0.000
local terms energy: -159.281297
where:
bonds (distance) C4'-P energy: -30.556
bonds (distance) P-C4' energy: -24.396
flat angles C4'-P-C4' energy: -30.767
flat angles P-C4'-P energy: -26.994
tors. eta vs tors. theta energy: -46.569
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -552.103145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.103145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.597983 (E_RNA)
where:
Base-Base interactions energy: -393.913
where: short stacking energy: -152.224
Base-Backbone interact. energy: -0.043
local terms energy: -158.642306
where:
bonds (distance) C4'-P energy: -27.587
bonds (distance) P-C4' energy: -26.080
flat angles C4'-P-C4' energy: -28.909
flat angles P-C4'-P energy: -27.042
tors. eta vs tors. theta energy: -49.023
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: 5, replica: 9
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -541.625221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.625221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.804076 (E_RNA)
where:
Base-Base interactions energy: -402.064
where: short stacking energy: -151.959
Base-Backbone interact. energy: -0.002
local terms energy: -139.738347
where:
bonds (distance) C4'-P energy: -24.788
bonds (distance) P-C4' energy: -16.146
flat angles C4'-P-C4' energy: -30.913
flat angles P-C4'-P energy: -19.437
tors. eta vs tors. theta energy: -48.455
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: 6, replica: 4
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -533.362154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.362154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.185277 (E_RNA)
where:
Base-Base interactions energy: -379.631
where: short stacking energy: -148.614
Base-Backbone interact. energy: -0.028
local terms energy: -154.526640
where:
bonds (distance) C4'-P energy: -26.261
bonds (distance) P-C4' energy: -27.638
flat angles C4'-P-C4' energy: -31.517
flat angles P-C4'-P energy: -22.584
tors. eta vs tors. theta energy: -46.526
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -527.837901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.837901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.009375 (E_RNA)
where:
Base-Base interactions energy: -385.478
where: short stacking energy: -153.778
Base-Backbone interact. energy: -0.003
local terms energy: -144.798967
where:
bonds (distance) C4'-P energy: -23.638
bonds (distance) P-C4' energy: -23.372
flat angles C4'-P-C4' energy: -29.021
flat angles P-C4'-P energy: -23.444
tors. eta vs tors. theta energy: -45.325
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -519.681913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.681913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.701028 (E_RNA)
where:
Base-Base interactions energy: -383.692
where: short stacking energy: -149.102
Base-Backbone interact. energy: -0.003
local terms energy: -136.005883
where:
bonds (distance) C4'-P energy: -18.492
bonds (distance) P-C4' energy: -19.695
flat angles C4'-P-C4' energy: -27.725
flat angles P-C4'-P energy: -25.341
tors. eta vs tors. theta energy: -44.752
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -508.570277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.570277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.102900 (E_RNA)
where:
Base-Base interactions energy: -376.805
where: short stacking energy: -146.059
Base-Backbone interact. energy: -0.122
local terms energy: -132.882045
where:
bonds (distance) C4'-P energy: -21.626
bonds (distance) P-C4' energy: -24.907
flat angles C4'-P-C4' energy: -27.459
flat angles P-C4'-P energy: -12.662
tors. eta vs tors. theta energy: -46.228
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -483.921702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.921702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.378290 (E_RNA)
where:
Base-Base interactions energy: -359.626
where: short stacking energy: -138.914
Base-Backbone interact. energy: -0.007
local terms energy: -124.745321
where:
bonds (distance) C4'-P energy: -22.878
bonds (distance) P-C4' energy: -16.680
flat angles C4'-P-C4' energy: -23.257
flat angles P-C4'-P energy: -20.436
tors. eta vs tors. theta energy: -41.494
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: 1, replica: 6
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -568.033319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.033319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.224614 (E_RNA)
where:
Base-Base interactions energy: -404.370
where: short stacking energy: -164.252
Base-Backbone interact. energy: -0.201
local terms energy: -163.654214
where:
bonds (distance) C4'-P energy: -19.948
bonds (distance) P-C4' energy: -30.821
flat angles C4'-P-C4' energy: -35.950
flat angles P-C4'-P energy: -25.225
tors. eta vs tors. theta energy: -51.711
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: 2
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -567.595537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.595537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.873451 (E_RNA)
where:
Base-Base interactions energy: -409.995
where: short stacking energy: -160.049
Base-Backbone interact. energy: -0.008
local terms energy: -157.870991
where:
bonds (distance) C4'-P energy: -29.547
bonds (distance) P-C4' energy: -29.892
flat angles C4'-P-C4' energy: -27.975
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -47.054
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -558.240131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.240131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.472991 (E_RNA)
where:
Base-Base interactions energy: -398.084
where: short stacking energy: -163.624
Base-Backbone interact. energy: -0.006
local terms energy: -160.382878
where:
bonds (distance) C4'-P energy: -25.971
bonds (distance) P-C4' energy: -29.252
flat angles C4'-P-C4' energy: -32.234
flat angles P-C4'-P energy: -23.009
tors. eta vs tors. theta energy: -49.918
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: 4, replica: 3
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -541.963001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.963001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.972055 (E_RNA)
where:
Base-Base interactions energy: -394.636
where: short stacking energy: -156.636
Base-Backbone interact. energy: -0.012
local terms energy: -147.934474
where:
bonds (distance) C4'-P energy: -25.358
bonds (distance) P-C4' energy: -28.217
flat angles C4'-P-C4' energy: -26.849
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -47.510
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -538.424260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.424260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.564424 (E_RNA)
where:
Base-Base interactions energy: -385.348
where: short stacking energy: -152.911
Base-Backbone interact. energy: -0.013
local terms energy: -153.203609
where:
bonds (distance) C4'-P energy: -27.995
bonds (distance) P-C4' energy: -28.960
flat angles C4'-P-C4' energy: -29.288
flat angles P-C4'-P energy: -20.553
tors. eta vs tors. theta energy: -46.407
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: 9
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -530.693808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.693808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.039274 (E_RNA)
where:
Base-Base interactions energy: -378.631
where: short stacking energy: -147.374
Base-Backbone interact. energy: -0.241
local terms energy: -152.184581
where:
bonds (distance) C4'-P energy: -29.263
bonds (distance) P-C4' energy: -26.806
flat angles C4'-P-C4' energy: -29.406
flat angles P-C4'-P energy: -23.245
tors. eta vs tors. theta energy: -43.465
Dist. restrs. and SS energy: 0.345 (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: 10
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -518.069379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.069379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.325989 (E_RNA)
where:
Base-Base interactions energy: -377.553
where: short stacking energy: -141.420
Base-Backbone interact. energy: -0.005
local terms energy: -140.768120
where:
bonds (distance) C4'-P energy: -26.170
bonds (distance) P-C4' energy: -21.256
flat angles C4'-P-C4' energy: -29.410
flat angles P-C4'-P energy: -19.576
tors. eta vs tors. theta energy: -44.357
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: 7
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -517.167321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.167321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.882938 (E_RNA)
where:
Base-Base interactions energy: -374.929
where: short stacking energy: -149.656
Base-Backbone interact. energy: -0.118
local terms energy: -142.836017
where:
bonds (distance) C4'-P energy: -21.551
bonds (distance) P-C4' energy: -24.370
flat angles C4'-P-C4' energy: -29.851
flat angles P-C4'-P energy: -19.652
tors. eta vs tors. theta energy: -47.412
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: 306
Temperature: 1.300000
Total energy: -506.443173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.443173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.650887 (E_RNA)
where:
Base-Base interactions energy: -374.074
where: short stacking energy: -146.528
Base-Backbone interact. energy: -0.027
local terms energy: -132.549478
where:
bonds (distance) C4'-P energy: -18.088
bonds (distance) P-C4' energy: -26.243
flat angles C4'-P-C4' energy: -29.738
flat angles P-C4'-P energy: -15.531
tors. eta vs tors. theta energy: -42.949
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: 10, replica: 5
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -503.168485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.168485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.707850 (E_RNA)
where:
Base-Base interactions energy: -373.598
where: short stacking energy: -153.003
Base-Backbone interact. energy: -0.248
local terms energy: -129.861127
where:
bonds (distance) C4'-P energy: -18.222
bonds (distance) P-C4' energy: -18.687
flat angles C4'-P-C4' energy: -28.570
flat angles P-C4'-P energy: -16.684
tors. eta vs tors. theta energy: -47.699
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: 1, replica: 6
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -578.923581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.923581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.325408 (E_RNA)
where:
Base-Base interactions energy: -408.557
where: short stacking energy: -162.227
Base-Backbone interact. energy: -0.794
local terms energy: -169.974422
where:
bonds (distance) C4'-P energy: -32.003
bonds (distance) P-C4' energy: -29.268
flat angles C4'-P-C4' energy: -35.272
flat angles P-C4'-P energy: -23.353
tors. eta vs tors. theta energy: -50.078
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: 8
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -568.120744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.120744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.337901 (E_RNA)
where:
Base-Base interactions energy: -406.006
where: short stacking energy: -160.613
Base-Backbone interact. energy: -0.001
local terms energy: -162.389247
where:
bonds (distance) C4'-P energy: -28.627
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -26.855
tors. eta vs tors. theta energy: -48.077
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -566.719274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.719274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.959333 (E_RNA)
where:
Base-Base interactions energy: -405.294
where: short stacking energy: -164.838
Base-Backbone interact. energy: -0.010
local terms energy: -161.785339
where:
bonds (distance) C4'-P energy: -27.192
bonds (distance) P-C4' energy: -28.686
flat angles C4'-P-C4' energy: -29.706
flat angles P-C4'-P energy: -25.283
tors. eta vs tors. theta energy: -50.919
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -544.388818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.388818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.459204 (E_RNA)
where:
Base-Base interactions energy: -394.850
where: short stacking energy: -152.054
Base-Backbone interact. energy: -0.004
local terms energy: -149.605617
where:
bonds (distance) C4'-P energy: -20.891
bonds (distance) P-C4' energy: -28.898
flat angles C4'-P-C4' energy: -32.163
flat angles P-C4'-P energy: -20.729
tors. eta vs tors. theta energy: -46.925
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: 3
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -535.709544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.709544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.932946 (E_RNA)
where:
Base-Base interactions energy: -390.640
where: short stacking energy: -149.765
Base-Backbone interact. energy: -0.004
local terms energy: -145.962092
where:
bonds (distance) C4'-P energy: -24.579
bonds (distance) P-C4' energy: -23.827
flat angles C4'-P-C4' energy: -28.319
flat angles P-C4'-P energy: -24.411
tors. eta vs tors. theta energy: -44.826
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -534.094562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.094562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.786119 (E_RNA)
where:
Base-Base interactions energy: -383.455
where: short stacking energy: -154.644
Base-Backbone interact. energy: -0.068
local terms energy: -151.263524
where:
bonds (distance) C4'-P energy: -28.974
bonds (distance) P-C4' energy: -24.301
flat angles C4'-P-C4' energy: -29.404
flat angles P-C4'-P energy: -22.673
tors. eta vs tors. theta energy: -45.911
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: 7, replica: 10
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -523.932990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.932990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.571241 (E_RNA)
where:
Base-Base interactions energy: -387.471
where: short stacking energy: -149.862
Base-Backbone interact. energy: -0.211
local terms energy: -136.889247
where:
bonds (distance) C4'-P energy: -18.758
bonds (distance) P-C4' energy: -19.922
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -16.849
tors. eta vs tors. theta energy: -47.392
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -520.251513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.251513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.184192 (E_RNA)
where:
Base-Base interactions energy: -380.559
where: short stacking energy: -148.497
Base-Backbone interact. energy: -0.053
local terms energy: -140.571754
where:
bonds (distance) C4'-P energy: -25.231
bonds (distance) P-C4' energy: -18.574
flat angles C4'-P-C4' energy: -30.038
flat angles P-C4'-P energy: -23.508
tors. eta vs tors. theta energy: -43.220
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -499.622681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.622681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.064082 (E_RNA)
where:
Base-Base interactions energy: -379.616
where: short stacking energy: -153.491
Base-Backbone interact. energy: -0.055
local terms energy: -120.393289
where:
bonds (distance) C4'-P energy: -16.764
bonds (distance) P-C4' energy: -14.811
flat angles C4'-P-C4' energy: -24.461
flat angles P-C4'-P energy: -17.928
tors. eta vs tors. theta energy: -46.428
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: 5
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -506.159681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.159681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.319895 (E_RNA)
where:
Base-Base interactions energy: -368.474
where: short stacking energy: -140.342
Base-Backbone interact. energy: -0.003
local terms energy: -138.679673
where:
bonds (distance) C4'-P energy: -28.330
bonds (distance) P-C4' energy: -19.908
flat angles C4'-P-C4' energy: -25.276
flat angles P-C4'-P energy: -22.247
tors. eta vs tors. theta energy: -42.919
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -569.030067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.030067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.189098 (E_RNA)
where:
Base-Base interactions energy: -404.624
where: short stacking energy: -161.655
Base-Backbone interact. energy: -0.291
local terms energy: -164.273351
where:
bonds (distance) C4'-P energy: -24.587
bonds (distance) P-C4' energy: -31.491
flat angles C4'-P-C4' energy: -32.577
flat angles P-C4'-P energy: -26.184
tors. eta vs tors. theta energy: -49.434
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: 6
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -565.579776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.579776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.732578 (E_RNA)
where:
Base-Base interactions energy: -405.924
where: short stacking energy: -166.561
Base-Backbone interact. energy: -0.169
local terms energy: -159.639699
where:
bonds (distance) C4'-P energy: -24.818
bonds (distance) P-C4' energy: -31.552
flat angles C4'-P-C4' energy: -29.423
flat angles P-C4'-P energy: -22.562
tors. eta vs tors. theta energy: -51.284
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: 3, replica: 4
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -558.635645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.635645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.774896 (E_RNA)
where:
Base-Base interactions energy: -407.321
where: short stacking energy: -164.355
Base-Backbone interact. energy: -0.290
local terms energy: -151.339305
where:
bonds (distance) C4'-P energy: -31.888
bonds (distance) P-C4' energy: -19.314
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -20.171
tors. eta vs tors. theta energy: -48.811
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -544.947718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.947718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.514765 (E_RNA)
where:
Base-Base interactions energy: -386.990
where: short stacking energy: -150.758
Base-Backbone interact. energy: -0.007
local terms energy: -158.517758
where:
bonds (distance) C4'-P energy: -28.115
bonds (distance) P-C4' energy: -28.807
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -24.177
tors. eta vs tors. theta energy: -46.715
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: 5, replica: 3
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -546.732854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.732854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.254921 (E_RNA)
where:
Base-Base interactions energy: -396.743
where: short stacking energy: -156.097
Base-Backbone interact. energy: -0.003
local terms energy: -150.508833
where:
bonds (distance) C4'-P energy: -24.987
bonds (distance) P-C4' energy: -24.780
flat angles C4'-P-C4' energy: -29.489
flat angles P-C4'-P energy: -24.604
tors. eta vs tors. theta energy: -46.649
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -528.526497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.526497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.719444 (E_RNA)
where:
Base-Base interactions energy: -387.529
where: short stacking energy: -150.476
Base-Backbone interact. energy: -0.106
local terms energy: -141.083736
where:
bonds (distance) C4'-P energy: -16.576
bonds (distance) P-C4' energy: -29.923
flat angles C4'-P-C4' energy: -29.432
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -44.492
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: 10
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -519.692565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.692565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.069378 (E_RNA)
where:
Base-Base interactions energy: -376.760
where: short stacking energy: -148.690
Base-Backbone interact. energy: -0.018
local terms energy: -143.291111
where:
bonds (distance) C4'-P energy: -25.638
bonds (distance) P-C4' energy: -25.992
flat angles C4'-P-C4' energy: -24.553
flat angles P-C4'-P energy: -21.825
tors. eta vs tors. theta energy: -45.283
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -533.892986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.892986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.414357 (E_RNA)
where:
Base-Base interactions energy: -390.220
where: short stacking energy: -156.964
Base-Backbone interact. energy: -0.001
local terms energy: -144.193613
where:
bonds (distance) C4'-P energy: -22.111
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -29.104
flat angles P-C4'-P energy: -21.933
tors. eta vs tors. theta energy: -47.160
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: 9, replica: 5
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -470.724324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.724324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.872904 (E_RNA)
where:
Base-Base interactions energy: -340.081
where: short stacking energy: -124.430
Base-Backbone interact. energy: -0.384
local terms energy: -130.408409
where:
bonds (distance) C4'-P energy: -23.589
bonds (distance) P-C4' energy: -19.091
flat angles C4'-P-C4' energy: -27.898
flat angles P-C4'-P energy: -19.209
tors. eta vs tors. theta energy: -40.621
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: 10, replica: 1
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -499.059900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.059900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.559508 (E_RNA)
where:
Base-Base interactions energy: -364.446
where: short stacking energy: -139.174
Base-Backbone interact. energy: -0.011
local terms energy: -135.102212
where:
bonds (distance) C4'-P energy: -17.872
bonds (distance) P-C4' energy: -30.579
flat angles C4'-P-C4' energy: -25.138
flat angles P-C4'-P energy: -16.819
tors. eta vs tors. theta energy: -44.695
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: 1, replica: 8
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -565.829074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.829074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.134963 (E_RNA)
where:
Base-Base interactions energy: -407.865
where: short stacking energy: -163.858
Base-Backbone interact. energy: -0.011
local terms energy: -158.258904
where:
bonds (distance) C4'-P energy: -26.050
bonds (distance) P-C4' energy: -27.369
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -24.240
tors. eta vs tors. theta energy: -49.076
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -568.621146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.621146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.650970 (E_RNA)
where:
Base-Base interactions energy: -405.951
where: short stacking energy: -158.791
Base-Backbone interact. energy: -0.003
local terms energy: -162.696395
where:
bonds (distance) C4'-P energy: -28.243
bonds (distance) P-C4' energy: -31.959
flat angles C4'-P-C4' energy: -28.857
flat angles P-C4'-P energy: -24.816
tors. eta vs tors. theta energy: -48.822
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: 3, replica: 6
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -561.570749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.570749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.808731 (E_RNA)
where:
Base-Base interactions energy: -407.890
where: short stacking energy: -160.036
Base-Backbone interact. energy: -0.578
local terms energy: -153.340430
where:
bonds (distance) C4'-P energy: -23.080
bonds (distance) P-C4' energy: -29.081
flat angles C4'-P-C4' energy: -30.063
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -47.470
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -554.255543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.255543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.489722 (E_RNA)
where:
Base-Base interactions energy: -405.742
where: short stacking energy: -161.307
Base-Backbone interact. energy: -0.001
local terms energy: -149.219013
where:
bonds (distance) C4'-P energy: -22.890
bonds (distance) P-C4' energy: -26.209
flat angles C4'-P-C4' energy: -27.561
flat angles P-C4'-P energy: -20.603
tors. eta vs tors. theta energy: -51.956
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -553.618786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.618786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.901374 (E_RNA)
where:
Base-Base interactions energy: -390.050
where: short stacking energy: -153.503
Base-Backbone interact. energy: -0.292
local terms energy: -163.559071
where:
bonds (distance) C4'-P energy: -24.033
bonds (distance) P-C4' energy: -31.671
flat angles C4'-P-C4' energy: -34.757
flat angles P-C4'-P energy: -22.149
tors. eta vs tors. theta energy: -50.949
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: 6, replica: 10
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -530.583366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.583366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.621125 (E_RNA)
where:
Base-Base interactions energy: -393.769
where: short stacking energy: -154.058
Base-Backbone interact. energy: -0.015
local terms energy: -137.340766
where:
bonds (distance) C4'-P energy: -18.689
bonds (distance) P-C4' energy: -27.629
flat angles C4'-P-C4' energy: -26.444
flat angles P-C4'-P energy: -19.594
tors. eta vs tors. theta energy: -44.984
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -511.246200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.246200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.758585 (E_RNA)
where:
Base-Base interactions energy: -370.201
where: short stacking energy: -143.319
Base-Backbone interact. energy: -0.013
local terms energy: -141.544073
where:
bonds (distance) C4'-P energy: -20.965
bonds (distance) P-C4' energy: -28.869
flat angles C4'-P-C4' energy: -34.028
flat angles P-C4'-P energy: -13.319
tors. eta vs tors. theta energy: -44.363
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: 7
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -522.647860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.647860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.073453 (E_RNA)
where:
Base-Base interactions energy: -383.257
where: short stacking energy: -154.999
Base-Backbone interact. energy: -0.099
local terms energy: -141.116259
where:
bonds (distance) C4'-P energy: -16.912
bonds (distance) P-C4' energy: -28.738
flat angles C4'-P-C4' energy: -30.357
flat angles P-C4'-P energy: -17.532
tors. eta vs tors. theta energy: -47.578
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -498.998950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.998950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.223940 (E_RNA)
where:
Base-Base interactions energy: -362.974
where: short stacking energy: -139.153
Base-Backbone interact. energy: -0.043
local terms energy: -136.770784
where:
bonds (distance) C4'-P energy: -18.742
bonds (distance) P-C4' energy: -24.932
flat angles C4'-P-C4' energy: -30.554
flat angles P-C4'-P energy: -20.320
tors. eta vs tors. theta energy: -42.222
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -508.688555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.688555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.984463 (E_RNA)
where:
Base-Base interactions energy: -366.183
where: short stacking energy: -144.275
Base-Backbone interact. energy: -0.012
local terms energy: -142.788721
where:
bonds (distance) C4'-P energy: -23.982
bonds (distance) P-C4' energy: -18.327
flat angles C4'-P-C4' energy: -29.227
flat angles P-C4'-P energy: -22.966
tors. eta vs tors. theta energy: -48.286
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: 1, replica: 4
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -579.775719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.775719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.968050 (E_RNA)
where:
Base-Base interactions energy: -418.436
where: short stacking energy: -169.981
Base-Backbone interact. energy: -0.281
local terms energy: -161.250711
where:
bonds (distance) C4'-P energy: -23.219
bonds (distance) P-C4' energy: -33.056
flat angles C4'-P-C4' energy: -33.154
flat angles P-C4'-P energy: -21.824
tors. eta vs tors. theta energy: -49.998
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: 2, replica: 8
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -569.653042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.653042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.898623 (E_RNA)
where:
Base-Base interactions energy: -411.331
where: short stacking energy: -170.912
Base-Backbone interact. energy: -0.001
local terms energy: -158.566508
where:
bonds (distance) C4'-P energy: -30.440
bonds (distance) P-C4' energy: -24.607
flat angles C4'-P-C4' energy: -31.419
flat angles P-C4'-P energy: -23.700
tors. eta vs tors. theta energy: -48.401
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -558.275854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.275854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.538336 (E_RNA)
where:
Base-Base interactions energy: -407.930
where: short stacking energy: -166.704
Base-Backbone interact. energy: -0.001
local terms energy: -150.606622
where:
bonds (distance) C4'-P energy: -24.152
bonds (distance) P-C4' energy: -23.973
flat angles C4'-P-C4' energy: -30.429
flat angles P-C4'-P energy: -23.349
tors. eta vs tors. theta energy: -48.703
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: 6
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -546.859599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.859599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.291994 (E_RNA)
where:
Base-Base interactions energy: -389.282
where: short stacking energy: -148.856
Base-Backbone interact. energy: -0.009
local terms energy: -158.038163
where:
bonds (distance) C4'-P energy: -31.451
bonds (distance) P-C4' energy: -28.130
flat angles C4'-P-C4' energy: -30.236
flat angles P-C4'-P energy: -19.578
tors. eta vs tors. theta energy: -48.643
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -542.638131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.638131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.108294 (E_RNA)
where:
Base-Base interactions energy: -389.572
where: short stacking energy: -163.131
Base-Backbone interact. energy: -0.027
local terms energy: -153.509456
where:
bonds (distance) C4'-P energy: -27.363
bonds (distance) P-C4' energy: -26.892
flat angles C4'-P-C4' energy: -30.471
flat angles P-C4'-P energy: -20.485
tors. eta vs tors. theta energy: -48.298
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -532.896342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.896342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.022901 (E_RNA)
where:
Base-Base interactions energy: -379.659
where: short stacking energy: -147.629
Base-Backbone interact. energy: -0.125
local terms energy: -153.238779
where:
bonds (distance) C4'-P energy: -28.212
bonds (distance) P-C4' energy: -28.543
flat angles C4'-P-C4' energy: -30.453
flat angles P-C4'-P energy: -20.563
tors. eta vs tors. theta energy: -45.469
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -532.582571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.582571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.786756 (E_RNA)
where:
Base-Base interactions energy: -390.190
where: short stacking energy: -152.408
Base-Backbone interact. energy: -0.004
local terms energy: -144.978815
where:
bonds (distance) C4'-P energy: -23.879
bonds (distance) P-C4' energy: -22.971
flat angles C4'-P-C4' energy: -32.248
flat angles P-C4'-P energy: -20.665
tors. eta vs tors. theta energy: -45.215
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.386 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -503.938069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.938069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.346310 (E_RNA)
where:
Base-Base interactions energy: -377.879
where: short stacking energy: -137.800
Base-Backbone interact. energy: 1.940
local terms energy: -128.407066
where:
bonds (distance) C4'-P energy: -21.590
bonds (distance) P-C4' energy: -22.150
flat angles C4'-P-C4' energy: -23.355
flat angles P-C4'-P energy: -15.000
tors. eta vs tors. theta energy: -46.314
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -502.592931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.592931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.042058 (E_RNA)
where:
Base-Base interactions energy: -375.679
where: short stacking energy: -148.189
Base-Backbone interact. energy: -0.019
local terms energy: -127.343898
where:
bonds (distance) C4'-P energy: -20.256
bonds (distance) P-C4' energy: -19.937
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -15.075
tors. eta vs tors. theta energy: -41.521
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -503.693067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.693067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.215216 (E_RNA)
where:
Base-Base interactions energy: -363.373
where: short stacking energy: -141.748
Base-Backbone interact. energy: -0.159
local terms energy: -144.085532
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -24.507
flat angles C4'-P-C4' energy: -27.501
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -45.639
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.402 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -571.741587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.741587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.544377 (E_RNA)
where:
Base-Base interactions energy: -415.917
where: short stacking energy: -167.543
Base-Backbone interact. energy: -0.012
local terms energy: -156.616204
where:
bonds (distance) C4'-P energy: -25.012
bonds (distance) P-C4' energy: -27.917
flat angles C4'-P-C4' energy: -32.990
flat angles P-C4'-P energy: -21.909
tors. eta vs tors. theta energy: -48.788
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -574.791942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.791942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.904957 (E_RNA)
where:
Base-Base interactions energy: -408.285
where: short stacking energy: -165.938
Base-Backbone interact. energy: -0.000
local terms energy: -166.619342
where:
bonds (distance) C4'-P energy: -30.448
bonds (distance) P-C4' energy: -29.309
flat angles C4'-P-C4' energy: -33.951
flat angles P-C4'-P energy: -24.030
tors. eta vs tors. theta energy: -48.882
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: 8
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -565.000590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.000590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.369337 (E_RNA)
where:
Base-Base interactions energy: -401.282
where: short stacking energy: -163.627
Base-Backbone interact. energy: -0.001
local terms energy: -164.085436
where:
bonds (distance) C4'-P energy: -28.019
bonds (distance) P-C4' energy: -32.480
flat angles C4'-P-C4' energy: -32.436
flat angles P-C4'-P energy: -20.473
tors. eta vs tors. theta energy: -50.677
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -553.891508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.891508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.133569 (E_RNA)
where:
Base-Base interactions energy: -399.433
where: short stacking energy: -150.703
Base-Backbone interact. energy: -0.002
local terms energy: -154.782211
where:
bonds (distance) C4'-P energy: -29.716
bonds (distance) P-C4' energy: -22.301
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -24.391
tors. eta vs tors. theta energy: -47.671
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -547.935799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.935799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.166913 (E_RNA)
where:
Base-Base interactions energy: -394.499
where: short stacking energy: -154.300
Base-Backbone interact. energy: -0.091
local terms energy: -153.576856
where:
bonds (distance) C4'-P energy: -28.258
bonds (distance) P-C4' energy: -28.190
flat angles C4'-P-C4' energy: -31.295
flat angles P-C4'-P energy: -21.210
tors. eta vs tors. theta energy: -44.624
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: 6, replica: 3
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -536.423170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.423170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.642012 (E_RNA)
where:
Base-Base interactions energy: -391.587
where: short stacking energy: -154.113
Base-Backbone interact. energy: -0.004
local terms energy: -145.050356
where:
bonds (distance) C4'-P energy: -24.416
bonds (distance) P-C4' energy: -25.685
flat angles C4'-P-C4' energy: -28.203
flat angles P-C4'-P energy: -20.724
tors. eta vs tors. theta energy: -46.022
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: 7
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -535.865722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.865722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.626299 (E_RNA)
where:
Base-Base interactions energy: -385.609
where: short stacking energy: -156.479
Base-Backbone interact. energy: -0.160
local terms energy: -150.858022
where:
bonds (distance) C4'-P energy: -18.955
bonds (distance) P-C4' energy: -27.603
flat angles C4'-P-C4' energy: -29.185
flat angles P-C4'-P energy: -26.354
tors. eta vs tors. theta energy: -48.761
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -516.524016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.524016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.072820 (E_RNA)
where:
Base-Base interactions energy: -387.436
where: short stacking energy: -144.986
Base-Backbone interact. energy: -0.006
local terms energy: -129.630296
where:
bonds (distance) C4'-P energy: -9.904
bonds (distance) P-C4' energy: -27.848
flat angles C4'-P-C4' energy: -30.269
flat angles P-C4'-P energy: -16.651
tors. eta vs tors. theta energy: -44.959
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -512.270947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.270947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.131458 (E_RNA)
where:
Base-Base interactions energy: -374.233
where: short stacking energy: -150.031
Base-Backbone interact. energy: -0.251
local terms energy: -138.647310
where:
bonds (distance) C4'-P energy: -25.450
bonds (distance) P-C4' energy: -28.657
flat angles C4'-P-C4' energy: -31.581
flat angles P-C4'-P energy: -9.184
tors. eta vs tors. theta energy: -43.775
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: 10, replica: 5
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -492.974078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.974078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.676389 (E_RNA)
where:
Base-Base interactions energy: -362.832
where: short stacking energy: -137.786
Base-Backbone interact. energy: -0.056
local terms energy: -131.910710
where:
bonds (distance) C4'-P energy: -16.955
bonds (distance) P-C4' energy: -20.966
flat angles C4'-P-C4' energy: -29.473
flat angles P-C4'-P energy: -20.219
tors. eta vs tors. theta energy: -44.297
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -572.037183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.037183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.330700 (E_RNA)
where:
Base-Base interactions energy: -411.975
where: short stacking energy: -167.425
Base-Backbone interact. energy: -0.187
local terms energy: -160.186096
where:
bonds (distance) C4'-P energy: -25.499
bonds (distance) P-C4' energy: -30.253
flat angles C4'-P-C4' energy: -30.585
flat angles P-C4'-P energy: -23.723
tors. eta vs tors. theta energy: -50.126
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -559.466149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.466149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.591707 (E_RNA)
where:
Base-Base interactions energy: -397.510
where: short stacking energy: -155.912
Base-Backbone interact. energy: -0.044
local terms energy: -162.038518
where:
bonds (distance) C4'-P energy: -25.686
bonds (distance) P-C4' energy: -32.398
flat angles C4'-P-C4' energy: -32.026
flat angles P-C4'-P energy: -24.774
tors. eta vs tors. theta energy: -47.156
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -556.516860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.516860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.802709 (E_RNA)
where:
Base-Base interactions energy: -401.218
where: short stacking energy: -159.676
Base-Backbone interact. energy: -0.002
local terms energy: -156.074084
where:
bonds (distance) C4'-P energy: -23.402
bonds (distance) P-C4' energy: -28.935
flat angles C4'-P-C4' energy: -32.322
flat angles P-C4'-P energy: -23.428
tors. eta vs tors. theta energy: -47.987
Dist. restrs. and SS energy: 0.286 (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: 8
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -547.704115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.704115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.114729 (E_RNA)
where:
Base-Base interactions energy: -394.212
where: short stacking energy: -161.221
Base-Backbone interact. energy: -0.005
local terms energy: -153.898277
where:
bonds (distance) C4'-P energy: -25.362
bonds (distance) P-C4' energy: -29.572
flat angles C4'-P-C4' energy: -30.875
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -48.273
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: 6
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -554.919143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.919143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.134874 (E_RNA)
where:
Base-Base interactions energy: -409.470
where: short stacking energy: -169.353
Base-Backbone interact. energy: -0.012
local terms energy: -145.653009
where:
bonds (distance) C4'-P energy: -26.768
bonds (distance) P-C4' energy: -20.194
flat angles C4'-P-C4' energy: -28.691
flat angles P-C4'-P energy: -21.270
tors. eta vs tors. theta energy: -48.730
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: 3
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -539.839922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.839922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.921685 (E_RNA)
where:
Base-Base interactions energy: -401.440
where: short stacking energy: -162.475
Base-Backbone interact. energy: -0.013
local terms energy: -138.526851
where:
bonds (distance) C4'-P energy: -26.744
bonds (distance) P-C4' energy: -18.091
flat angles C4'-P-C4' energy: -23.613
flat angles P-C4'-P energy: -20.510
tors. eta vs tors. theta energy: -49.569
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -521.105558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.105558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.364222 (E_RNA)
where:
Base-Base interactions energy: -380.725
where: short stacking energy: -148.266
Base-Backbone interact. energy: -0.241
local terms energy: -140.398942
where:
bonds (distance) C4'-P energy: -19.504
bonds (distance) P-C4' energy: -21.620
flat angles C4'-P-C4' energy: -32.593
flat angles P-C4'-P energy: -19.143
tors. eta vs tors. theta energy: -47.539
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: 9
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -509.066732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.066732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.701629 (E_RNA)
where:
Base-Base interactions energy: -366.752
where: short stacking energy: -140.079
Base-Backbone interact. energy: -0.041
local terms energy: -142.909172
where:
bonds (distance) C4'-P energy: -21.139
bonds (distance) P-C4' energy: -28.909
flat angles C4'-P-C4' energy: -28.772
flat angles P-C4'-P energy: -20.181
tors. eta vs tors. theta energy: -43.909
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: 9, replica: 1
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -522.364119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.364119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.870720 (E_RNA)
where:
Base-Base interactions energy: -378.676
where: short stacking energy: -152.166
Base-Backbone interact. energy: -0.007
local terms energy: -144.187369
where:
bonds (distance) C4'-P energy: -16.269
bonds (distance) P-C4' energy: -27.980
flat angles C4'-P-C4' energy: -30.573
flat angles P-C4'-P energy: -22.816
tors. eta vs tors. theta energy: -46.550
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: 5
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -492.853348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.853348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.424395 (E_RNA)
where:
Base-Base interactions energy: -360.709
where: short stacking energy: -139.347
Base-Backbone interact. energy: -0.019
local terms energy: -132.696649
where:
bonds (distance) C4'-P energy: -25.571
bonds (distance) P-C4' energy: -22.405
flat angles C4'-P-C4' energy: -23.665
flat angles P-C4'-P energy: -12.843
tors. eta vs tors. theta energy: -48.212
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: 1, replica: 2
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -572.820438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.820438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.964846 (E_RNA)
where:
Base-Base interactions energy: -403.739
where: short stacking energy: -164.466
Base-Backbone interact. energy: -0.197
local terms energy: -169.028891
where:
bonds (distance) C4'-P energy: -30.118
bonds (distance) P-C4' energy: -30.541
flat angles C4'-P-C4' energy: -30.907
flat angles P-C4'-P energy: -27.305
tors. eta vs tors. theta energy: -50.158
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -551.088223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.088223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.276398 (E_RNA)
where:
Base-Base interactions energy: -397.255
where: short stacking energy: -159.065
Base-Backbone interact. energy: -0.016
local terms energy: -154.005122
where:
bonds (distance) C4'-P energy: -29.314
bonds (distance) P-C4' energy: -27.220
flat angles C4'-P-C4' energy: -27.498
flat angles P-C4'-P energy: -25.314
tors. eta vs tors. theta energy: -44.659
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: 10
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -560.843079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.843079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.192899 (E_RNA)
where:
Base-Base interactions energy: -395.091
where: short stacking energy: -158.711
Base-Backbone interact. energy: -0.001
local terms energy: -166.101243
where:
bonds (distance) C4'-P energy: -29.129
bonds (distance) P-C4' energy: -30.459
flat angles C4'-P-C4' energy: -31.573
flat angles P-C4'-P energy: -26.420
tors. eta vs tors. theta energy: -48.521
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: 6
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -549.266311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.266311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.768188 (E_RNA)
where:
Base-Base interactions energy: -392.236
where: short stacking energy: -151.258
Base-Backbone interact. energy: -0.002
local terms energy: -157.530018
where:
bonds (distance) C4'-P energy: -27.767
bonds (distance) P-C4' energy: -28.883
flat angles C4'-P-C4' energy: -29.120
flat angles P-C4'-P energy: -24.537
tors. eta vs tors. theta energy: -47.222
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -562.578543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.578543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.991633 (E_RNA)
where:
Base-Base interactions energy: -404.311
where: short stacking energy: -165.256
Base-Backbone interact. energy: -0.007
local terms energy: -158.673283
where:
bonds (distance) C4'-P energy: -28.994
bonds (distance) P-C4' energy: -29.787
flat angles C4'-P-C4' energy: -27.116
flat angles P-C4'-P energy: -19.766
tors. eta vs tors. theta energy: -53.010
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: 7
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -530.421226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.421226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.909744 (E_RNA)
where:
Base-Base interactions energy: -377.483
where: short stacking energy: -144.426
Base-Backbone interact. energy: -0.019
local terms energy: -153.407984
where:
bonds (distance) C4'-P energy: -29.406
bonds (distance) P-C4' energy: -29.104
flat angles C4'-P-C4' energy: -29.111
flat angles P-C4'-P energy: -23.241
tors. eta vs tors. theta energy: -42.545
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: 7, replica: 3
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -519.077130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.077130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.620035 (E_RNA)
where:
Base-Base interactions energy: -376.683
where: short stacking energy: -147.925
Base-Backbone interact. energy: -0.008
local terms energy: -142.958526
where:
bonds (distance) C4'-P energy: -30.801
bonds (distance) P-C4' energy: -21.840
flat angles C4'-P-C4' energy: -28.042
flat angles P-C4'-P energy: -17.129
tors. eta vs tors. theta energy: -45.147
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -521.476280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.476280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.011884 (E_RNA)
where:
Base-Base interactions energy: -380.653
where: short stacking energy: -147.009
Base-Backbone interact. energy: -0.044
local terms energy: -141.315268
where:
bonds (distance) C4'-P energy: -22.491
bonds (distance) P-C4' energy: -21.243
flat angles C4'-P-C4' energy: -31.514
flat angles P-C4'-P energy: -20.634
tors. eta vs tors. theta energy: -45.434
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -451.038024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.038024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.427525 (E_RNA)
where:
Base-Base interactions energy: -330.723
where: short stacking energy: -117.641
Base-Backbone interact. energy: 1.650
local terms energy: -123.354674
where:
bonds (distance) C4'-P energy: -20.981
bonds (distance) P-C4' energy: -28.987
flat angles C4'-P-C4' energy: -23.343
flat angles P-C4'-P energy: -14.163
tors. eta vs tors. theta energy: -35.881
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -497.205387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.205387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.502819 (E_RNA)
where:
Base-Base interactions energy: -363.807
where: short stacking energy: -141.847
Base-Backbone interact. energy: -0.003
local terms energy: -135.327542
where:
bonds (distance) C4'-P energy: -24.357
bonds (distance) P-C4' energy: -23.238
flat angles C4'-P-C4' energy: -24.097
flat angles P-C4'-P energy: -18.360
tors. eta vs tors. theta energy: -45.275
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -570.580962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.580962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.791104 (E_RNA)
where:
Base-Base interactions energy: -411.543
where: short stacking energy: -162.728
Base-Backbone interact. energy: -0.459
local terms energy: -158.788928
where:
bonds (distance) C4'-P energy: -24.613
bonds (distance) P-C4' energy: -25.496
flat angles C4'-P-C4' energy: -33.502
flat angles P-C4'-P energy: -25.787
tors. eta vs tors. theta energy: -49.391
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -556.976678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.976678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.323393 (E_RNA)
where:
Base-Base interactions energy: -405.859
where: short stacking energy: -156.277
Base-Backbone interact. energy: -0.279
local terms energy: -151.184573
where:
bonds (distance) C4'-P energy: -22.068
bonds (distance) P-C4' energy: -27.202
flat angles C4'-P-C4' energy: -31.239
flat angles P-C4'-P energy: -22.118
tors. eta vs tors. theta energy: -48.558
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: 3, replica: 10
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -557.574933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.574933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.908424 (E_RNA)
where:
Base-Base interactions energy: -409.080
where: short stacking energy: -163.450
Base-Backbone interact. energy: -0.273
local terms energy: -149.308660
where:
bonds (distance) C4'-P energy: -20.492
bonds (distance) P-C4' energy: -23.665
flat angles C4'-P-C4' energy: -33.451
flat angles P-C4'-P energy: -24.480
tors. eta vs tors. theta energy: -47.219
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -556.636234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.636234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.725453 (E_RNA)
where:
Base-Base interactions energy: -407.372
where: short stacking energy: -163.289
Base-Backbone interact. energy: -0.022
local terms energy: -149.331874
where:
bonds (distance) C4'-P energy: -23.677
bonds (distance) P-C4' energy: -23.054
flat angles C4'-P-C4' energy: -28.994
flat angles P-C4'-P energy: -23.580
tors. eta vs tors. theta energy: -50.026
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: 5, replica: 7
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -539.957096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.957096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.348297 (E_RNA)
where:
Base-Base interactions energy: -385.466
where: short stacking energy: -153.977
Base-Backbone interact. energy: -0.006
local terms energy: -154.875943
where:
bonds (distance) C4'-P energy: -22.314
bonds (distance) P-C4' energy: -31.727
flat angles C4'-P-C4' energy: -31.365
flat angles P-C4'-P energy: -22.534
tors. eta vs tors. theta energy: -46.936
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: 8
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -539.111260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.111260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.364781 (E_RNA)
where:
Base-Base interactions energy: -390.394
where: short stacking energy: -154.955
Base-Backbone interact. energy: -0.036
local terms energy: -148.934691
where:
bonds (distance) C4'-P energy: -26.973
bonds (distance) P-C4' energy: -20.974
flat angles C4'-P-C4' energy: -27.786
flat angles P-C4'-P energy: -24.940
tors. eta vs tors. theta energy: -48.262
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: 1
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -520.580299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.580299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.708396 (E_RNA)
where:
Base-Base interactions energy: -382.894
where: short stacking energy: -154.601
Base-Backbone interact. energy: -0.578
local terms energy: -138.237210
where:
bonds (distance) C4'-P energy: -24.425
bonds (distance) P-C4' energy: -27.810
flat angles C4'-P-C4' energy: -25.206
flat angles P-C4'-P energy: -14.677
tors. eta vs tors. theta energy: -46.120
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -529.895992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.895992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.086212 (E_RNA)
where:
Base-Base interactions energy: -389.738
where: short stacking energy: -156.988
Base-Backbone interact. energy: -0.041
local terms energy: -140.306474
where:
bonds (distance) C4'-P energy: -19.873
bonds (distance) P-C4' energy: -22.622
flat angles C4'-P-C4' energy: -29.316
flat angles P-C4'-P energy: -20.941
tors. eta vs tors. theta energy: -47.555
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: 9, replica: 5
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -499.959167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.959167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.883078 (E_RNA)
where:
Base-Base interactions energy: -360.099
where: short stacking energy: -139.463
Base-Backbone interact. energy: -0.159
local terms energy: -142.710198
where:
bonds (distance) C4'-P energy: -22.405
bonds (distance) P-C4' energy: -25.866
flat angles C4'-P-C4' energy: -28.172
flat angles P-C4'-P energy: -20.857
tors. eta vs tors. theta energy: -45.410
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -485.043270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.043270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.547579 (E_RNA)
where:
Base-Base interactions energy: -349.572
where: short stacking energy: -128.439
Base-Backbone interact. energy: -0.282
local terms energy: -135.693842
where:
bonds (distance) C4'-P energy: -24.329
bonds (distance) P-C4' energy: -30.316
flat angles C4'-P-C4' energy: -25.874
flat angles P-C4'-P energy: -16.397
tors. eta vs tors. theta energy: -38.778
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: 1, replica: 2
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -568.048362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.048362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.185397 (E_RNA)
where:
Base-Base interactions energy: -405.422
where: short stacking energy: -160.883
Base-Backbone interact. energy: -0.002
local terms energy: -162.760534
where:
bonds (distance) C4'-P energy: -28.881
bonds (distance) P-C4' energy: -28.945
flat angles C4'-P-C4' energy: -32.014
flat angles P-C4'-P energy: -25.766
tors. eta vs tors. theta energy: -47.155
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: 2, replica: 4
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -568.180398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.180398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.287555 (E_RNA)
where:
Base-Base interactions energy: -414.728
where: short stacking energy: -162.396
Base-Backbone interact. energy: -0.126
local terms energy: -153.433644
where:
bonds (distance) C4'-P energy: -20.693
bonds (distance) P-C4' energy: -29.619
flat angles C4'-P-C4' energy: -32.289
flat angles P-C4'-P energy: -19.919
tors. eta vs tors. theta energy: -50.914
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: 10
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -557.464574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.464574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.126455 (E_RNA)
where:
Base-Base interactions energy: -399.585
where: short stacking energy: -161.999
Base-Backbone interact. energy: -0.001
local terms energy: -158.539646
where:
bonds (distance) C4'-P energy: -30.338
bonds (distance) P-C4' energy: -21.521
flat angles C4'-P-C4' energy: -34.748
flat angles P-C4'-P energy: -21.333
tors. eta vs tors. theta energy: -50.599
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -553.281688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.281688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.403615 (E_RNA)
where:
Base-Base interactions energy: -399.264
where: short stacking energy: -158.602
Base-Backbone interact. energy: -0.002
local terms energy: -154.548936
where:
bonds (distance) C4'-P energy: -26.855
bonds (distance) P-C4' energy: -28.522
flat angles C4'-P-C4' energy: -29.743
flat angles P-C4'-P energy: -21.925
tors. eta vs tors. theta energy: -47.504
Dist. restrs. and SS energy: 0.122 (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: 6
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -543.868590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.868590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.683477 (E_RNA)
where:
Base-Base interactions energy: -391.752
where: short stacking energy: -152.137
Base-Backbone interact. energy: -0.000
local terms energy: -152.930639
where:
bonds (distance) C4'-P energy: -25.049
bonds (distance) P-C4' energy: -23.686
flat angles C4'-P-C4' energy: -27.947
flat angles P-C4'-P energy: -25.621
tors. eta vs tors. theta energy: -50.628
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -513.171134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.171134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.361589 (E_RNA)
where:
Base-Base interactions energy: -368.877
where: short stacking energy: -143.832
Base-Backbone interact. energy: 0.250
local terms energy: -144.734182
where:
bonds (distance) C4'-P energy: -25.511
bonds (distance) P-C4' energy: -25.401
flat angles C4'-P-C4' energy: -28.314
flat angles P-C4'-P energy: -22.048
tors. eta vs tors. theta energy: -43.461
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: 8
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -534.717726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.717726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.173603 (E_RNA)
where:
Base-Base interactions energy: -387.775
where: short stacking energy: -152.344
Base-Backbone interact. energy: -0.274
local terms energy: -147.123891
where:
bonds (distance) C4'-P energy: -25.366
bonds (distance) P-C4' energy: -22.979
flat angles C4'-P-C4' energy: -31.894
flat angles P-C4'-P energy: -21.559
tors. eta vs tors. theta energy: -45.326
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: 8, replica: 3
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -515.156056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.156056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.580309 (E_RNA)
where:
Base-Base interactions energy: -373.148
where: short stacking energy: -143.609
Base-Backbone interact. energy: -0.062
local terms energy: -142.370706
where:
bonds (distance) C4'-P energy: -17.347
bonds (distance) P-C4' energy: -27.482
flat angles C4'-P-C4' energy: -28.766
flat angles P-C4'-P energy: -24.844
tors. eta vs tors. theta energy: -43.932
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: 9, replica: 5
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -509.536576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.536576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.722767 (E_RNA)
where:
Base-Base interactions energy: -369.403
where: short stacking energy: -146.196
Base-Backbone interact. energy: -0.133
local terms energy: -140.788398
where:
bonds (distance) C4'-P energy: -25.076
bonds (distance) P-C4' energy: -27.035
flat angles C4'-P-C4' energy: -26.596
flat angles P-C4'-P energy: -18.075
tors. eta vs tors. theta energy: -44.008
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -501.915481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.915481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.409939 (E_RNA)
where:
Base-Base interactions energy: -366.374
where: short stacking energy: -141.078
Base-Backbone interact. energy: -0.241
local terms energy: -135.794635
where:
bonds (distance) C4'-P energy: -26.335
bonds (distance) P-C4' energy: -21.177
flat angles C4'-P-C4' energy: -28.151
flat angles P-C4'-P energy: -17.850
tors. eta vs tors. theta energy: -42.282
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: 1, replica: 4
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -573.779550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.779550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.256669 (E_RNA)
where:
Base-Base interactions energy: -418.214
where: short stacking energy: -170.220
Base-Backbone interact. energy: -0.005
local terms energy: -156.037993
where:
bonds (distance) C4'-P energy: -21.512
bonds (distance) P-C4' energy: -29.092
flat angles C4'-P-C4' energy: -31.288
flat angles P-C4'-P energy: -24.685
tors. eta vs tors. theta energy: -49.461
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -564.347447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.347447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.469541 (E_RNA)
where:
Base-Base interactions energy: -408.491
where: short stacking energy: -161.374
Base-Backbone interact. energy: -0.002
local terms energy: -156.159591
where:
bonds (distance) C4'-P energy: -26.261
bonds (distance) P-C4' energy: -32.074
flat angles C4'-P-C4' energy: -24.236
flat angles P-C4'-P energy: -26.233
tors. eta vs tors. theta energy: -47.356
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -560.649242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.649242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.854664 (E_RNA)
where:
Base-Base interactions energy: -399.954
where: short stacking energy: -156.674
Base-Backbone interact. energy: -0.176
local terms energy: -160.725076
where:
bonds (distance) C4'-P energy: -29.716
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -29.340
flat angles P-C4'-P energy: -26.093
tors. eta vs tors. theta energy: -47.181
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: 10
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -559.245778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.245778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.685419 (E_RNA)
where:
Base-Base interactions energy: -396.622
where: short stacking energy: -154.109
Base-Backbone interact. energy: -0.001
local terms energy: -163.062956
where:
bonds (distance) C4'-P energy: -25.935
bonds (distance) P-C4' energy: -31.992
flat angles C4'-P-C4' energy: -31.843
flat angles P-C4'-P energy: -24.929
tors. eta vs tors. theta energy: -48.363
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: 5, replica: 1
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -522.949898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.949898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.309733 (E_RNA)
where:
Base-Base interactions energy: -376.948
where: short stacking energy: -146.500
Base-Backbone interact. energy: -0.004
local terms energy: -146.358429
where:
bonds (distance) C4'-P energy: -27.366
bonds (distance) P-C4' energy: -29.365
flat angles C4'-P-C4' energy: -22.903
flat angles P-C4'-P energy: -22.873
tors. eta vs tors. theta energy: -43.852
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: 6, replica: 6
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -538.890073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.890073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.541595 (E_RNA)
where:
Base-Base interactions energy: -383.282
where: short stacking energy: -154.317
Base-Backbone interact. energy: -0.047
local terms energy: -156.212899
where:
bonds (distance) C4'-P energy: -24.473
bonds (distance) P-C4' energy: -30.442
flat angles C4'-P-C4' energy: -29.108
flat angles P-C4'-P energy: -24.835
tors. eta vs tors. theta energy: -47.356
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: 7, replica: 3
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -531.936387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.936387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.107064 (E_RNA)
where:
Base-Base interactions energy: -385.095
where: short stacking energy: -150.072
Base-Backbone interact. energy: -0.095
local terms energy: -146.917251
where:
bonds (distance) C4'-P energy: -25.135
bonds (distance) P-C4' energy: -22.470
flat angles C4'-P-C4' energy: -28.194
flat angles P-C4'-P energy: -22.468
tors. eta vs tors. theta energy: -48.649
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -518.286153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.286153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.434712 (E_RNA)
where:
Base-Base interactions energy: -381.928
where: short stacking energy: -149.006
Base-Backbone interact. energy: -0.736
local terms energy: -135.770388
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -21.624
flat angles C4'-P-C4' energy: -21.268
flat angles P-C4'-P energy: -19.907
tors. eta vs tors. theta energy: -47.348
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -506.421138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.421138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.825184 (E_RNA)
where:
Base-Base interactions energy: -373.992
where: short stacking energy: -144.992
Base-Backbone interact. energy: -0.223
local terms energy: -134.279469
where:
bonds (distance) C4'-P energy: -31.333
bonds (distance) P-C4' energy: -17.142
flat angles C4'-P-C4' energy: -20.083
flat angles P-C4'-P energy: -18.473
tors. eta vs tors. theta energy: -47.248
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -494.068919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.068919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.220599 (E_RNA)
where:
Base-Base interactions energy: -354.807
where: short stacking energy: -128.832
Base-Backbone interact. energy: 0.081
local terms energy: -139.495074
where:
bonds (distance) C4'-P energy: -26.529
bonds (distance) P-C4' energy: -23.806
flat angles C4'-P-C4' energy: -28.762
flat angles P-C4'-P energy: -17.541
tors. eta vs tors. theta energy: -42.857
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: 1, replica: 4
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -569.105910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.105910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.216674 (E_RNA)
where:
Base-Base interactions energy: -404.304
where: short stacking energy: -162.224
Base-Backbone interact. energy: -0.033
local terms energy: -164.879281
where:
bonds (distance) C4'-P energy: -28.354
bonds (distance) P-C4' energy: -27.964
flat angles C4'-P-C4' energy: -34.108
flat angles P-C4'-P energy: -26.053
tors. eta vs tors. theta energy: -48.400
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: 7
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -568.307337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.307337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.780623 (E_RNA)
where:
Base-Base interactions energy: -398.911
where: short stacking energy: -152.240
Base-Backbone interact. energy: -0.124
local terms energy: -169.745899
where:
bonds (distance) C4'-P energy: -29.509
bonds (distance) P-C4' energy: -32.277
flat angles C4'-P-C4' energy: -31.653
flat angles P-C4'-P energy: -25.328
tors. eta vs tors. theta energy: -50.980
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -550.528978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.528978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.008973 (E_RNA)
where:
Base-Base interactions energy: -395.663
where: short stacking energy: -158.784
Base-Backbone interact. energy: -0.083
local terms energy: -155.262741
where:
bonds (distance) C4'-P energy: -27.610
bonds (distance) P-C4' energy: -26.379
flat angles C4'-P-C4' energy: -31.248
flat angles P-C4'-P energy: -22.362
tors. eta vs tors. theta energy: -47.665
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: 1
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -553.809368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.809368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.214992 (E_RNA)
where:
Base-Base interactions energy: -404.878
where: short stacking energy: -157.935
Base-Backbone interact. energy: -0.218
local terms energy: -149.119216
where:
bonds (distance) C4'-P energy: -23.594
bonds (distance) P-C4' energy: -26.812
flat angles C4'-P-C4' energy: -25.739
flat angles P-C4'-P energy: -23.223
tors. eta vs tors. theta energy: -49.752
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -542.461064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.461064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.602246 (E_RNA)
where:
Base-Base interactions energy: -387.696
where: short stacking energy: -150.759
Base-Backbone interact. energy: -0.013
local terms energy: -155.023059
where:
bonds (distance) C4'-P energy: -25.120
bonds (distance) P-C4' energy: -25.908
flat angles C4'-P-C4' energy: -31.577
flat angles P-C4'-P energy: -24.246
tors. eta vs tors. theta energy: -48.173
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -538.312556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.312556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.365428 (E_RNA)
where:
Base-Base interactions energy: -389.021
where: short stacking energy: -150.979
Base-Backbone interact. energy: -0.006
local terms energy: -149.338499
where:
bonds (distance) C4'-P energy: -23.287
bonds (distance) P-C4' energy: -28.894
flat angles C4'-P-C4' energy: -29.895
flat angles P-C4'-P energy: -22.151
tors. eta vs tors. theta energy: -45.112
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: 7, replica: 6
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -528.327792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.327792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.448658 (E_RNA)
where:
Base-Base interactions energy: -386.921
where: short stacking energy: -153.125
Base-Backbone interact. energy: -0.002
local terms energy: -141.525261
where:
bonds (distance) C4'-P energy: -15.570
bonds (distance) P-C4' energy: -25.009
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -23.254
tors. eta vs tors. theta energy: -45.935
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: 8, replica: 5
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -518.573419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.573419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.980439 (E_RNA)
where:
Base-Base interactions energy: -385.206
where: short stacking energy: -146.906
Base-Backbone interact. energy: -0.271
local terms energy: -133.504136
where:
bonds (distance) C4'-P energy: -18.642
bonds (distance) P-C4' energy: -18.131
flat angles C4'-P-C4' energy: -29.059
flat angles P-C4'-P energy: -20.048
tors. eta vs tors. theta energy: -47.624
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -507.357248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.357248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.451230 (E_RNA)
where:
Base-Base interactions energy: -360.682
where: short stacking energy: -131.417
Base-Backbone interact. energy: -0.005
local terms energy: -146.764408
where:
bonds (distance) C4'-P energy: -26.230
bonds (distance) P-C4' energy: -24.544
flat angles C4'-P-C4' energy: -26.472
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -47.163
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: 10, replica: 9
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -501.715540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.715540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.480547 (E_RNA)
where:
Base-Base interactions energy: -367.777
where: short stacking energy: -138.114
Base-Backbone interact. energy: -0.090
local terms energy: -134.613289
where:
bonds (distance) C4'-P energy: -20.448
bonds (distance) P-C4' energy: -21.541
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -19.926
tors. eta vs tors. theta energy: -43.976
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -581.972972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.972972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.037152 (E_RNA)
where:
Base-Base interactions energy: -417.194
where: short stacking energy: -168.253
Base-Backbone interact. energy: -0.001
local terms energy: -165.877106
where:
bonds (distance) C4'-P energy: -28.293
bonds (distance) P-C4' energy: -28.314
flat angles C4'-P-C4' energy: -32.726
flat angles P-C4'-P energy: -24.221
tors. eta vs tors. theta energy: -52.323
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -562.996762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.996762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.083680 (E_RNA)
where:
Base-Base interactions energy: -410.063
where: short stacking energy: -164.338
Base-Backbone interact. energy: -0.000
local terms energy: -153.020298
where:
bonds (distance) C4'-P energy: -23.211
bonds (distance) P-C4' energy: -27.600
flat angles C4'-P-C4' energy: -31.761
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -46.619
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: 1
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -560.132670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.132670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.288768 (E_RNA)
where:
Base-Base interactions energy: -399.256
where: short stacking energy: -160.221
Base-Backbone interact. energy: -0.280
local terms energy: -160.873090
where:
bonds (distance) C4'-P energy: -21.416
bonds (distance) P-C4' energy: -33.108
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -24.850
tors. eta vs tors. theta energy: -50.829
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -551.775735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.775735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.266539 (E_RNA)
where:
Base-Base interactions energy: -396.548
where: short stacking energy: -153.700
Base-Backbone interact. energy: -0.047
local terms energy: -155.895625
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -24.431
flat angles C4'-P-C4' energy: -33.075
flat angles P-C4'-P energy: -25.012
tors. eta vs tors. theta energy: -47.735
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -543.961110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.961110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.445768 (E_RNA)
where:
Base-Base interactions energy: -390.081
where: short stacking energy: -163.021
Base-Backbone interact. energy: -0.066
local terms energy: -154.298928
where:
bonds (distance) C4'-P energy: -25.908
bonds (distance) P-C4' energy: -28.246
flat angles C4'-P-C4' energy: -26.427
flat angles P-C4'-P energy: -25.036
tors. eta vs tors. theta energy: -48.682
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: 6, replica: 3
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -523.016782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.016782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.462931 (E_RNA)
where:
Base-Base interactions energy: -385.989
where: short stacking energy: -152.222
Base-Backbone interact. energy: -0.035
local terms energy: -137.438950
where:
bonds (distance) C4'-P energy: -17.279
bonds (distance) P-C4' energy: -24.920
flat angles C4'-P-C4' energy: -30.786
flat angles P-C4'-P energy: -20.570
tors. eta vs tors. theta energy: -43.885
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -530.123446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.123446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.461237 (E_RNA)
where:
Base-Base interactions energy: -380.307
where: short stacking energy: -148.495
Base-Backbone interact. energy: -0.195
local terms energy: -149.958796
where:
bonds (distance) C4'-P energy: -23.681
bonds (distance) P-C4' energy: -27.655
flat angles C4'-P-C4' energy: -28.487
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -47.172
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: 8, replica: 6
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -528.098260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.098260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.571967 (E_RNA)
where:
Base-Base interactions energy: -385.647
where: short stacking energy: -150.201
Base-Backbone interact. energy: -0.423
local terms energy: -142.502405
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -21.748
flat angles C4'-P-C4' energy: -32.815
flat angles P-C4'-P energy: -20.427
tors. eta vs tors. theta energy: -39.837
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: 9, replica: 9
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -513.806191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.806191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.489637 (E_RNA)
where:
Base-Base interactions energy: -378.595
where: short stacking energy: -149.232
Base-Backbone interact. energy: -0.019
local terms energy: -136.679849
where:
bonds (distance) C4'-P energy: -17.724
bonds (distance) P-C4' energy: -23.136
flat angles C4'-P-C4' energy: -28.284
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -46.464
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -509.121412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.121412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.467869 (E_RNA)
where:
Base-Base interactions energy: -372.070
where: short stacking energy: -148.955
Base-Backbone interact. energy: -0.007
local terms energy: -137.390928
where:
bonds (distance) C4'-P energy: -26.191
bonds (distance) P-C4' energy: -19.136
flat angles C4'-P-C4' energy: -27.675
flat angles P-C4'-P energy: -22.450
tors. eta vs tors. theta energy: -41.938
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: 1, replica: 7
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -579.607552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.607552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.915891 (E_RNA)
where:
Base-Base interactions energy: -413.997
where: short stacking energy: -164.008
Base-Backbone interact. energy: -0.003
local terms energy: -166.807817
where:
bonds (distance) C4'-P energy: -25.522
bonds (distance) P-C4' energy: -30.557
flat angles C4'-P-C4' energy: -32.757
flat angles P-C4'-P energy: -26.775
tors. eta vs tors. theta energy: -51.197
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -562.043539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.043539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.132725 (E_RNA)
where:
Base-Base interactions energy: -407.301
where: short stacking energy: -161.304
Base-Backbone interact. energy: -0.046
local terms energy: -155.164869
where:
bonds (distance) C4'-P energy: -25.646
bonds (distance) P-C4' energy: -24.419
flat angles C4'-P-C4' energy: -31.974
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -49.616
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -557.780207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.780207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.312314 (E_RNA)
where:
Base-Base interactions energy: -402.607
where: short stacking energy: -158.556
Base-Backbone interact. energy: -0.003
local terms energy: -156.409271
where:
bonds (distance) C4'-P energy: -27.264
bonds (distance) P-C4' energy: -32.736
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -19.310
tors. eta vs tors. theta energy: -48.792
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -550.456801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.456801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.028403 (E_RNA)
where:
Base-Base interactions energy: -399.764
where: short stacking energy: -159.932
Base-Backbone interact. energy: -0.577
local terms energy: -150.686961
where:
bonds (distance) C4'-P energy: -22.423
bonds (distance) P-C4' energy: -22.334
flat angles C4'-P-C4' energy: -35.117
flat angles P-C4'-P energy: -24.060
tors. eta vs tors. theta energy: -46.753
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -549.310839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.310839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.729569 (E_RNA)
where:
Base-Base interactions energy: -395.039
where: short stacking energy: -163.218
Base-Backbone interact. energy: -0.016
local terms energy: -155.082382
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -29.883
flat angles C4'-P-C4' energy: -30.516
flat angles P-C4'-P energy: -18.454
tors. eta vs tors. theta energy: -50.533
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -542.168861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.168861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.507386 (E_RNA)
where:
Base-Base interactions energy: -399.223
where: short stacking energy: -158.606
Base-Backbone interact. energy: -0.084
local terms energy: -143.200525
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -21.340
flat angles C4'-P-C4' energy: -27.350
flat angles P-C4'-P energy: -19.394
tors. eta vs tors. theta energy: -49.980
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: 5
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -529.536600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.536600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.334691 (E_RNA)
where:
Base-Base interactions energy: -382.726
where: short stacking energy: -157.589
Base-Backbone interact. energy: -0.062
local terms energy: -147.567676
where:
bonds (distance) C4'-P energy: -22.652
bonds (distance) P-C4' energy: -23.206
flat angles C4'-P-C4' energy: -32.160
flat angles P-C4'-P energy: -18.109
tors. eta vs tors. theta energy: -51.441
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -529.465618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.465618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.002326 (E_RNA)
where:
Base-Base interactions energy: -383.118
where: short stacking energy: -155.581
Base-Backbone interact. energy: -0.279
local terms energy: -146.604678
where:
bonds (distance) C4'-P energy: -23.651
bonds (distance) P-C4' energy: -25.744
flat angles C4'-P-C4' energy: -33.005
flat angles P-C4'-P energy: -18.261
tors. eta vs tors. theta energy: -45.944
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: 9, replica: 6
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -499.139269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.139269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.714870 (E_RNA)
where:
Base-Base interactions energy: -359.795
where: short stacking energy: -136.299
Base-Backbone interact. energy: -0.001
local terms energy: -139.918694
where:
bonds (distance) C4'-P energy: -22.095
bonds (distance) P-C4' energy: -24.035
flat angles C4'-P-C4' energy: -26.787
flat angles P-C4'-P energy: -25.425
tors. eta vs tors. theta energy: -41.576
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: 10, replica: 8
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -498.669001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.669001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.000287 (E_RNA)
where:
Base-Base interactions energy: -357.383
where: short stacking energy: -138.150
Base-Backbone interact. energy: -0.009
local terms energy: -141.608412
where:
bonds (distance) C4'-P energy: -23.747
bonds (distance) P-C4' energy: -33.506
flat angles C4'-P-C4' energy: -22.797
flat angles P-C4'-P energy: -15.413
tors. eta vs tors. theta energy: -46.146
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -570.562637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.562637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.679932 (E_RNA)
where:
Base-Base interactions energy: -408.823
where: short stacking energy: -162.168
Base-Backbone interact. energy: -0.259
local terms energy: -161.597933
where:
bonds (distance) C4'-P energy: -27.148
bonds (distance) P-C4' energy: -26.871
flat angles C4'-P-C4' energy: -35.658
flat angles P-C4'-P energy: -23.100
tors. eta vs tors. theta energy: -48.820
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: 7
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -561.261363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.261363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.680018 (E_RNA)
where:
Base-Base interactions energy: -400.511
where: short stacking energy: -166.223
Base-Backbone interact. energy: -0.002
local terms energy: -161.167071
where:
bonds (distance) C4'-P energy: -24.622
bonds (distance) P-C4' energy: -27.300
flat angles C4'-P-C4' energy: -35.871
flat angles P-C4'-P energy: -25.259
tors. eta vs tors. theta energy: -48.115
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: 3, replica: 10
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -562.778349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.778349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.085418 (E_RNA)
where:
Base-Base interactions energy: -404.708
where: short stacking energy: -164.440
Base-Backbone interact. energy: -0.041
local terms energy: -158.336185
where:
bonds (distance) C4'-P energy: -21.150
bonds (distance) P-C4' energy: -31.355
flat angles C4'-P-C4' energy: -32.258
flat angles P-C4'-P energy: -23.602
tors. eta vs tors. theta energy: -49.972
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: 4
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -548.641184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.641184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.082515 (E_RNA)
where:
Base-Base interactions energy: -399.040
where: short stacking energy: -158.187
Base-Backbone interact. energy: -0.046
local terms energy: -150.203435
where:
bonds (distance) C4'-P energy: -24.900
bonds (distance) P-C4' energy: -24.102
flat angles C4'-P-C4' energy: -30.417
flat angles P-C4'-P energy: -21.060
tors. eta vs tors. theta energy: -49.724
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -542.293500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.293500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.740339 (E_RNA)
where:
Base-Base interactions energy: -394.744
where: short stacking energy: -155.785
Base-Backbone interact. energy: -0.464
local terms energy: -147.532922
where:
bonds (distance) C4'-P energy: -27.011
bonds (distance) P-C4' energy: -23.784
flat angles C4'-P-C4' energy: -26.423
flat angles P-C4'-P energy: -19.784
tors. eta vs tors. theta energy: -50.530
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -526.292515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.292515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.053627 (E_RNA)
where:
Base-Base interactions energy: -385.642
where: short stacking energy: -152.788
Base-Backbone interact. energy: -0.002
local terms energy: -141.838726
where:
bonds (distance) C4'-P energy: -24.440
bonds (distance) P-C4' energy: -23.301
flat angles C4'-P-C4' energy: -26.208
flat angles P-C4'-P energy: -23.050
tors. eta vs tors. theta energy: -44.839
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -525.663667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.663667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.338517 (E_RNA)
where:
Base-Base interactions energy: -381.744
where: short stacking energy: -152.160
Base-Backbone interact. energy: -0.071
local terms energy: -144.524181
where:
bonds (distance) C4'-P energy: -23.938
bonds (distance) P-C4' energy: -23.942
flat angles C4'-P-C4' energy: -29.924
flat angles P-C4'-P energy: -22.908
tors. eta vs tors. theta energy: -43.811
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: 8, replica: 5
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -528.760753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.760753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.147167 (E_RNA)
where:
Base-Base interactions energy: -380.526
where: short stacking energy: -153.535
Base-Backbone interact. energy: -0.314
local terms energy: -148.417765
where:
bonds (distance) C4'-P energy: -26.496
bonds (distance) P-C4' energy: -27.526
flat angles C4'-P-C4' energy: -28.057
flat angles P-C4'-P energy: -18.843
tors. eta vs tors. theta energy: -47.496
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -499.539727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.539727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.265784 (E_RNA)
where:
Base-Base interactions energy: -366.560
where: short stacking energy: -150.357
Base-Backbone interact. energy: -0.011
local terms energy: -133.694163
where:
bonds (distance) C4'-P energy: -20.903
bonds (distance) P-C4' energy: -17.492
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -19.737
tors. eta vs tors. theta energy: -45.425
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: 6
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -507.132971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.132971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.965828 (E_RNA)
where:
Base-Base interactions energy: -377.358
where: short stacking energy: -156.782
Base-Backbone interact. energy: -0.565
local terms energy: -130.042706
where:
bonds (distance) C4'-P energy: -15.697
bonds (distance) P-C4' energy: -19.469
flat angles C4'-P-C4' energy: -25.735
flat angles P-C4'-P energy: -24.242
tors. eta vs tors. theta energy: -44.900
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -574.258175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.258175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.868453 (E_RNA)
where:
Base-Base interactions energy: -415.956
where: short stacking energy: -165.142
Base-Backbone interact. energy: -0.047
local terms energy: -160.534051
where:
bonds (distance) C4'-P energy: -27.626
bonds (distance) P-C4' energy: -27.140
flat angles C4'-P-C4' energy: -32.239
flat angles P-C4'-P energy: -24.647
tors. eta vs tors. theta energy: -48.882
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -572.865025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.865025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.002645 (E_RNA)
where:
Base-Base interactions energy: -408.975
where: short stacking energy: -165.753
Base-Backbone interact. energy: -0.000
local terms energy: -164.212267
where:
bonds (distance) C4'-P energy: -27.644
bonds (distance) P-C4' energy: -25.915
flat angles C4'-P-C4' energy: -34.572
flat angles P-C4'-P energy: -26.641
tors. eta vs tors. theta energy: -49.440
Dist. restrs. and SS energy: 0.138 (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: 7
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -571.029040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.029040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.183209 (E_RNA)
where:
Base-Base interactions energy: -406.431
where: short stacking energy: -164.702
Base-Backbone interact. energy: -0.009
local terms energy: -164.743687
where:
bonds (distance) C4'-P energy: -25.728
bonds (distance) P-C4' energy: -31.668
flat angles C4'-P-C4' energy: -33.371
flat angles P-C4'-P energy: -25.115
tors. eta vs tors. theta energy: -48.862
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -558.792210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.792210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.285009 (E_RNA)
where:
Base-Base interactions energy: -400.429
where: short stacking energy: -160.195
Base-Backbone interact. energy: -0.281
local terms energy: -158.574640
where:
bonds (distance) C4'-P energy: -25.662
bonds (distance) P-C4' energy: -33.034
flat angles C4'-P-C4' energy: -32.070
flat angles P-C4'-P energy: -19.712
tors. eta vs tors. theta energy: -48.096
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: 3
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -548.405198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.405198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.202358 (E_RNA)
where:
Base-Base interactions energy: -389.698
where: short stacking energy: -150.573
Base-Backbone interact. energy: -0.002
local terms energy: -159.502386
where:
bonds (distance) C4'-P energy: -27.667
bonds (distance) P-C4' energy: -28.658
flat angles C4'-P-C4' energy: -29.858
flat angles P-C4'-P energy: -25.985
tors. eta vs tors. theta energy: -47.334
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -536.451453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.451453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.972458 (E_RNA)
where:
Base-Base interactions energy: -391.125
where: short stacking energy: -150.507
Base-Backbone interact. energy: 0.327
local terms energy: -146.174364
where:
bonds (distance) C4'-P energy: -20.963
bonds (distance) P-C4' energy: -22.576
flat angles C4'-P-C4' energy: -33.743
flat angles P-C4'-P energy: -21.501
tors. eta vs tors. theta energy: -47.392
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: 2
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -524.899880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.899880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.293782 (E_RNA)
where:
Base-Base interactions energy: -374.010
where: short stacking energy: -148.702
Base-Backbone interact. energy: -0.011
local terms energy: -151.272626
where:
bonds (distance) C4'-P energy: -20.997
bonds (distance) P-C4' energy: -28.420
flat angles C4'-P-C4' energy: -31.546
flat angles P-C4'-P energy: -23.055
tors. eta vs tors. theta energy: -47.255
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: 8
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -531.855572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.855572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.132358 (E_RNA)
where:
Base-Base interactions energy: -391.775
where: short stacking energy: -155.224
Base-Backbone interact. energy: -0.046
local terms energy: -140.310717
where:
bonds (distance) C4'-P energy: -19.611
bonds (distance) P-C4' energy: -24.439
flat angles C4'-P-C4' energy: -29.170
flat angles P-C4'-P energy: -17.336
tors. eta vs tors. theta energy: -49.755
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: 9, replica: 5
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -507.181272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.181272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.824133 (E_RNA)
where:
Base-Base interactions energy: -376.605
where: short stacking energy: -150.068
Base-Backbone interact. energy: -0.024
local terms energy: -131.195285
where:
bonds (distance) C4'-P energy: -21.185
bonds (distance) P-C4' energy: -21.070
flat angles C4'-P-C4' energy: -23.550
flat angles P-C4'-P energy: -17.821
tors. eta vs tors. theta energy: -47.571
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: 10, replica: 6
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -508.997203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.997203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.662048 (E_RNA)
where:
Base-Base interactions energy: -364.838
where: short stacking energy: -144.301
Base-Backbone interact. energy: -0.001
local terms energy: -144.822954
where:
bonds (distance) C4'-P energy: -25.329
bonds (distance) P-C4' energy: -26.426
flat angles C4'-P-C4' energy: -25.296
flat angles P-C4'-P energy: -21.752
tors. eta vs tors. theta energy: -46.020
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -578.516184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.516184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.668050 (E_RNA)
where:
Base-Base interactions energy: -413.402
where: short stacking energy: -165.990
Base-Backbone interact. energy: -0.005
local terms energy: -165.261557
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -27.433
flat angles C4'-P-C4' energy: -36.694
flat angles P-C4'-P energy: -22.647
tors. eta vs tors. theta energy: -50.913
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -562.187241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.187241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.338802 (E_RNA)
where:
Base-Base interactions energy: -405.427
where: short stacking energy: -163.271
Base-Backbone interact. energy: -0.001
local terms energy: -156.910223
where:
bonds (distance) C4'-P energy: -26.478
bonds (distance) P-C4' energy: -29.604
flat angles C4'-P-C4' energy: -33.595
flat angles P-C4'-P energy: -20.539
tors. eta vs tors. theta energy: -46.694
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -562.542955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.542955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.803205 (E_RNA)
where:
Base-Base interactions energy: -407.059
where: short stacking energy: -159.387
Base-Backbone interact. energy: -0.007
local terms energy: -156.035647
where:
bonds (distance) C4'-P energy: -23.642
bonds (distance) P-C4' energy: -26.884
flat angles C4'-P-C4' energy: -30.147
flat angles P-C4'-P energy: -24.492
tors. eta vs tors. theta energy: -50.870
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -553.424028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.424028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.700785 (E_RNA)
where:
Base-Base interactions energy: -398.287
where: short stacking energy: -157.957
Base-Backbone interact. energy: -0.056
local terms energy: -155.357428
where:
bonds (distance) C4'-P energy: -28.379
bonds (distance) P-C4' energy: -27.848
flat angles C4'-P-C4' energy: -29.632
flat angles P-C4'-P energy: -20.171
tors. eta vs tors. theta energy: -49.327
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: 322
Temperature: 1.100000
Total energy: -540.250172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.250172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.475450 (E_RNA)
where:
Base-Base interactions energy: -391.450
where: short stacking energy: -153.487
Base-Backbone interact. energy: -0.318
local terms energy: -148.707116
where:
bonds (distance) C4'-P energy: -18.824
bonds (distance) P-C4' energy: -31.359
flat angles C4'-P-C4' energy: -31.929
flat angles P-C4'-P energy: -18.000
tors. eta vs tors. theta energy: -48.595
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: 3
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -530.541444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.541444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.852838 (E_RNA)
where:
Base-Base interactions energy: -388.322
where: short stacking energy: -151.230
Base-Backbone interact. energy: -0.371
local terms energy: -142.159324
where:
bonds (distance) C4'-P energy: -12.170
bonds (distance) P-C4' energy: -29.444
flat angles C4'-P-C4' energy: -33.861
flat angles P-C4'-P energy: -23.159
tors. eta vs tors. theta energy: -43.525
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: 7, replica: 8
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -529.348738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.348738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.068314 (E_RNA)
where:
Base-Base interactions energy: -384.899
where: short stacking energy: -152.024
Base-Backbone interact. energy: -0.065
local terms energy: -146.737852
where:
bonds (distance) C4'-P energy: -26.316
bonds (distance) P-C4' energy: -27.772
flat angles C4'-P-C4' energy: -28.824
flat angles P-C4'-P energy: -18.916
tors. eta vs tors. theta energy: -44.910
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -512.537647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.537647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.732547 (E_RNA)
where:
Base-Base interactions energy: -369.312
where: short stacking energy: -138.153
Base-Backbone interact. energy: -0.003
local terms energy: -143.418407
where:
bonds (distance) C4'-P energy: -26.365
bonds (distance) P-C4' energy: -26.903
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -17.741
tors. eta vs tors. theta energy: -43.645
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -501.319770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.319770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.831824 (E_RNA)
where:
Base-Base interactions energy: -371.271
where: short stacking energy: -144.597
Base-Backbone interact. energy: -0.206
local terms energy: -130.354434
where:
bonds (distance) C4'-P energy: -19.147
bonds (distance) P-C4' energy: -21.451
flat angles C4'-P-C4' energy: -28.479
flat angles P-C4'-P energy: -18.751
tors. eta vs tors. theta energy: -42.526
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: 5
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -491.847398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.847398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.266990 (E_RNA)
where:
Base-Base interactions energy: -352.978
where: short stacking energy: -133.497
Base-Backbone interact. energy: -0.006
local terms energy: -139.552735
where:
bonds (distance) C4'-P energy: -19.906
bonds (distance) P-C4' energy: -28.526
flat angles C4'-P-C4' energy: -32.420
flat angles P-C4'-P energy: -13.049
tors. eta vs tors. theta energy: -45.652
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -563.500142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.500142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.650067 (E_RNA)
where:
Base-Base interactions energy: -402.751
where: short stacking energy: -162.252
Base-Backbone interact. energy: -0.065
local terms energy: -160.834725
where:
bonds (distance) C4'-P energy: -28.446
bonds (distance) P-C4' energy: -28.484
flat angles C4'-P-C4' energy: -32.920
flat angles P-C4'-P energy: -27.041
tors. eta vs tors. theta energy: -43.944
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: 4
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -561.632043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.632043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.214967 (E_RNA)
where:
Base-Base interactions energy: -398.732
where: short stacking energy: -158.008
Base-Backbone interact. energy: -0.625
local terms energy: -162.858265
where:
bonds (distance) C4'-P energy: -26.330
bonds (distance) P-C4' energy: -30.604
flat angles C4'-P-C4' energy: -34.114
flat angles P-C4'-P energy: -22.527
tors. eta vs tors. theta energy: -49.283
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: 3, replica: 1
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -563.764276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.764276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.134735 (E_RNA)
where:
Base-Base interactions energy: -405.145
where: short stacking energy: -164.641
Base-Backbone interact. energy: -0.002
local terms energy: -158.988671
where:
bonds (distance) C4'-P energy: -26.472
bonds (distance) P-C4' energy: -29.434
flat angles C4'-P-C4' energy: -28.588
flat angles P-C4'-P energy: -25.526
tors. eta vs tors. theta energy: -48.969
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -553.941311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.941311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.375286 (E_RNA)
where:
Base-Base interactions energy: -391.628
where: short stacking energy: -154.868
Base-Backbone interact. energy: -0.419
local terms energy: -162.328288
where:
bonds (distance) C4'-P energy: -33.460
bonds (distance) P-C4' energy: -29.116
flat angles C4'-P-C4' energy: -32.196
flat angles P-C4'-P energy: -18.351
tors. eta vs tors. theta energy: -49.206
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -536.049452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.049452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.081216 (E_RNA)
where:
Base-Base interactions energy: -395.914
where: short stacking energy: -153.704
Base-Backbone interact. energy: -0.090
local terms energy: -140.076645
where:
bonds (distance) C4'-P energy: -15.283
bonds (distance) P-C4' energy: -27.197
flat angles C4'-P-C4' energy: -26.345
flat angles P-C4'-P energy: -20.677
tors. eta vs tors. theta energy: -50.576
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: 6, replica: 8
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -546.501323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.501323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.712952 (E_RNA)
where:
Base-Base interactions energy: -387.761
where: short stacking energy: -146.935
Base-Backbone interact. energy: -0.032
local terms energy: -158.920852
where:
bonds (distance) C4'-P energy: -26.200
bonds (distance) P-C4' energy: -31.404
flat angles C4'-P-C4' energy: -30.542
flat angles P-C4'-P energy: -24.459
tors. eta vs tors. theta energy: -46.314
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -508.422530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.422530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.751940 (E_RNA)
where:
Base-Base interactions energy: -374.158
where: short stacking energy: -151.586
Base-Backbone interact. energy: -0.048
local terms energy: -134.545279
where:
bonds (distance) C4'-P energy: -18.088
bonds (distance) P-C4' energy: -20.726
flat angles C4'-P-C4' energy: -27.953
flat angles P-C4'-P energy: -24.465
tors. eta vs tors. theta energy: -43.314
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: 6
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -510.609208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.609208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.723122 (E_RNA)
where:
Base-Base interactions energy: -370.978
where: short stacking energy: -145.971
Base-Backbone interact. energy: -0.002
local terms energy: -139.743431
where:
bonds (distance) C4'-P energy: -21.622
bonds (distance) P-C4' energy: -23.754
flat angles C4'-P-C4' energy: -25.545
flat angles P-C4'-P energy: -25.680
tors. eta vs tors. theta energy: -43.142
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: 9, replica: 2
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -501.749197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.749197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.034168 (E_RNA)
where:
Base-Base interactions energy: -374.511
where: short stacking energy: -138.132
Base-Backbone interact. energy: -0.377
local terms energy: -127.318963
where:
bonds (distance) C4'-P energy: -20.778
bonds (distance) P-C4' energy: -22.020
flat angles C4'-P-C4' energy: -28.183
flat angles P-C4'-P energy: -12.962
tors. eta vs tors. theta energy: -43.376
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -507.596738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.596738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.929978 (E_RNA)
where:
Base-Base interactions energy: -373.821
where: short stacking energy: -140.408
Base-Backbone interact. energy: -0.002
local terms energy: -134.106693
where:
bonds (distance) C4'-P energy: -23.285
bonds (distance) P-C4' energy: -21.220
flat angles C4'-P-C4' energy: -25.969
flat angles P-C4'-P energy: -18.874
tors. eta vs tors. theta energy: -44.759
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: 1, replica: 4
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -562.459187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.459187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.874463 (E_RNA)
where:
Base-Base interactions energy: -400.104
where: short stacking energy: -160.746
Base-Backbone interact. energy: -0.087
local terms energy: -163.217225
where:
bonds (distance) C4'-P energy: -27.721
bonds (distance) P-C4' energy: -30.223
flat angles C4'-P-C4' energy: -35.081
flat angles P-C4'-P energy: -24.090
tors. eta vs tors. theta energy: -46.103
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -566.869043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.869043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.192889 (E_RNA)
where:
Base-Base interactions energy: -407.283
where: short stacking energy: -167.940
Base-Backbone interact. energy: -0.045
local terms energy: -159.865172
where:
bonds (distance) C4'-P energy: -33.065
bonds (distance) P-C4' energy: -25.112
flat angles C4'-P-C4' energy: -28.960
flat angles P-C4'-P energy: -24.356
tors. eta vs tors. theta energy: -48.372
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -555.789447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.789447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.955367 (E_RNA)
where:
Base-Base interactions energy: -410.516
where: short stacking energy: -164.129
Base-Backbone interact. energy: -0.003
local terms energy: -145.436282
where:
bonds (distance) C4'-P energy: -17.022
bonds (distance) P-C4' energy: -30.827
flat angles C4'-P-C4' energy: -29.330
flat angles P-C4'-P energy: -21.188
tors. eta vs tors. theta energy: -47.069
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: 7
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -540.635936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.635936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.377722 (E_RNA)
where:
Base-Base interactions energy: -387.390
where: short stacking energy: -152.089
Base-Backbone interact. energy: -0.453
local terms energy: -153.564943
where:
bonds (distance) C4'-P energy: -24.503
bonds (distance) P-C4' energy: -29.149
flat angles C4'-P-C4' energy: -31.496
flat angles P-C4'-P energy: -27.405
tors. eta vs tors. theta energy: -41.012
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -539.347185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.347185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.678203 (E_RNA)
where:
Base-Base interactions energy: -390.803
where: short stacking energy: -154.286
Base-Backbone interact. energy: -0.123
local terms energy: -148.751975
where:
bonds (distance) C4'-P energy: -25.010
bonds (distance) P-C4' energy: -21.527
flat angles C4'-P-C4' energy: -33.609
flat angles P-C4'-P energy: -19.897
tors. eta vs tors. theta energy: -48.710
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: 8
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -536.378412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.378412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.778458 (E_RNA)
where:
Base-Base interactions energy: -380.126
where: short stacking energy: -146.188
Base-Backbone interact. energy: 1.212
local terms energy: -157.865195
where:
bonds (distance) C4'-P energy: -24.500
bonds (distance) P-C4' energy: -32.132
flat angles C4'-P-C4' energy: -31.834
flat angles P-C4'-P energy: -21.987
tors. eta vs tors. theta energy: -47.413
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: 6
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -522.279862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.279862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.813949 (E_RNA)
where:
Base-Base interactions energy: -384.517
where: short stacking energy: -154.931
Base-Backbone interact. energy: -0.005
local terms energy: -138.291135
where:
bonds (distance) C4'-P energy: -21.995
bonds (distance) P-C4' energy: -29.762
flat angles C4'-P-C4' energy: -25.845
flat angles P-C4'-P energy: -13.538
tors. eta vs tors. theta energy: -47.151
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -499.033065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.033065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.222268 (E_RNA)
where:
Base-Base interactions energy: -359.149
where: short stacking energy: -133.746
Base-Backbone interact. energy: -0.191
local terms energy: -139.882558
where:
bonds (distance) C4'-P energy: -21.145
bonds (distance) P-C4' energy: -27.800
flat angles C4'-P-C4' energy: -30.742
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -38.210
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: 9, replica: 2
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -518.510138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.510138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.063948 (E_RNA)
where:
Base-Base interactions energy: -363.788
where: short stacking energy: -139.168
Base-Backbone interact. energy: -0.101
local terms energy: -155.175534
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -29.771
flat angles C4'-P-C4' energy: -30.622
flat angles P-C4'-P energy: -21.173
tors. eta vs tors. theta energy: -47.673
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -496.520183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.520183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.540807 (E_RNA)
where:
Base-Base interactions energy: -359.403
where: short stacking energy: -140.171
Base-Backbone interact. energy: -0.053
local terms energy: -138.777925
where:
bonds (distance) C4'-P energy: -17.227
bonds (distance) P-C4' energy: -28.679
flat angles C4'-P-C4' energy: -28.686
flat angles P-C4'-P energy: -17.909
tors. eta vs tors. theta energy: -46.276
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -573.221292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.221292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.718909 (E_RNA)
where:
Base-Base interactions energy: -405.575
where: short stacking energy: -155.561
Base-Backbone interact. energy: -0.003
local terms energy: -168.140395
where:
bonds (distance) C4'-P energy: -28.553
bonds (distance) P-C4' energy: -31.793
flat angles C4'-P-C4' energy: -33.322
flat angles P-C4'-P energy: -25.443
tors. eta vs tors. theta energy: -49.029
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: 2, replica: 1
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -562.411652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.411652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.517257 (E_RNA)
where:
Base-Base interactions energy: -412.732
where: short stacking energy: -163.962
Base-Backbone interact. energy: -0.315
local terms energy: -149.470601
where:
bonds (distance) C4'-P energy: -28.731
bonds (distance) P-C4' energy: -19.598
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -48.252
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: 10
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -557.336957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.336957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.502916 (E_RNA)
where:
Base-Base interactions energy: -397.965
where: short stacking energy: -163.126
Base-Backbone interact. energy: -0.002
local terms energy: -159.536614
where:
bonds (distance) C4'-P energy: -27.811
bonds (distance) P-C4' energy: -23.279
flat angles C4'-P-C4' energy: -33.799
flat angles P-C4'-P energy: -26.234
tors. eta vs tors. theta energy: -48.413
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: 9
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -532.619702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.619702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.857351 (E_RNA)
where:
Base-Base interactions energy: -386.827
where: short stacking energy: -151.055
Base-Backbone interact. energy: -0.185
local terms energy: -145.845593
where:
bonds (distance) C4'-P energy: -25.329
bonds (distance) P-C4' energy: -24.238
flat angles C4'-P-C4' energy: -30.996
flat angles P-C4'-P energy: -18.335
tors. eta vs tors. theta energy: -46.948
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: 7
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -547.477333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.477333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.333155 (E_RNA)
where:
Base-Base interactions energy: -397.747
where: short stacking energy: -163.206
Base-Backbone interact. energy: -0.093
local terms energy: -150.493194
where:
bonds (distance) C4'-P energy: -31.276
bonds (distance) P-C4' energy: -26.360
flat angles C4'-P-C4' energy: -24.934
flat angles P-C4'-P energy: -20.233
tors. eta vs tors. theta energy: -47.691
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -520.276179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.276179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.564278 (E_RNA)
where:
Base-Base interactions energy: -382.251
where: short stacking energy: -143.536
Base-Backbone interact. energy: -0.111
local terms energy: -138.201698
where:
bonds (distance) C4'-P energy: -23.921
bonds (distance) P-C4' energy: -21.977
flat angles C4'-P-C4' energy: -28.141
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -43.041
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -537.024108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.024108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.181087 (E_RNA)
where:
Base-Base interactions energy: -387.830
where: short stacking energy: -147.884
Base-Backbone interact. energy: -0.002
local terms energy: -149.349427
where:
bonds (distance) C4'-P energy: -23.594
bonds (distance) P-C4' energy: -26.371
flat angles C4'-P-C4' energy: -32.596
flat angles P-C4'-P energy: -19.243
tors. eta vs tors. theta energy: -47.546
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: 2
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -538.041974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.041974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.201256 (E_RNA)
where:
Base-Base interactions energy: -389.592
where: short stacking energy: -149.279
Base-Backbone interact. energy: -0.002
local terms energy: -148.607652
where:
bonds (distance) C4'-P energy: -24.815
bonds (distance) P-C4' energy: -23.698
flat angles C4'-P-C4' energy: -28.861
flat angles P-C4'-P energy: -25.126
tors. eta vs tors. theta energy: -46.108
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: 9, replica: 3
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -524.741105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.741105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.278602 (E_RNA)
where:
Base-Base interactions energy: -383.513
where: short stacking energy: -150.789
Base-Backbone interact. energy: -0.015
local terms energy: -141.751347
where:
bonds (distance) C4'-P energy: -21.785
bonds (distance) P-C4' energy: -24.291
flat angles C4'-P-C4' energy: -28.628
flat angles P-C4'-P energy: -20.262
tors. eta vs tors. theta energy: -46.786
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: 10, replica: 5
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -505.099292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.099292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.616096 (E_RNA)
where:
Base-Base interactions energy: -364.388
where: short stacking energy: -142.150
Base-Backbone interact. energy: 2.026
local terms energy: -143.353857
where:
bonds (distance) C4'-P energy: -21.948
bonds (distance) P-C4' energy: -24.293
flat angles C4'-P-C4' energy: -33.247
flat angles P-C4'-P energy: -23.625
tors. eta vs tors. theta energy: -40.241
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -574.692120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.692120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.860634 (E_RNA)
where:
Base-Base interactions energy: -413.824
where: short stacking energy: -170.858
Base-Backbone interact. energy: -0.018
local terms energy: -164.467980
where:
bonds (distance) C4'-P energy: -21.518
bonds (distance) P-C4' energy: -31.912
flat angles C4'-P-C4' energy: -34.227
flat angles P-C4'-P energy: -25.902
tors. eta vs tors. theta energy: -50.909
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.449 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -564.438325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.438325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.868982 (E_RNA)
where:
Base-Base interactions energy: -402.955
where: short stacking energy: -157.917
Base-Backbone interact. energy: -0.288
local terms energy: -161.626447
where:
bonds (distance) C4'-P energy: -29.953
bonds (distance) P-C4' energy: -26.723
flat angles C4'-P-C4' energy: -30.086
flat angles P-C4'-P energy: -24.067
tors. eta vs tors. theta energy: -50.797
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: 3, replica: 9
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -554.690340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.690340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.150659 (E_RNA)
where:
Base-Base interactions energy: -408.119
where: short stacking energy: -161.169
Base-Backbone interact. energy: -0.014
local terms energy: -147.017054
where:
bonds (distance) C4'-P energy: -27.837
bonds (distance) P-C4' energy: -19.134
flat angles C4'-P-C4' energy: -32.415
flat angles P-C4'-P energy: -22.020
tors. eta vs tors. theta energy: -45.611
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -550.004204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.004204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.325161 (E_RNA)
where:
Base-Base interactions energy: -391.819
where: short stacking energy: -154.314
Base-Backbone interact. energy: -0.002
local terms energy: -158.503649
where:
bonds (distance) C4'-P energy: -30.767
bonds (distance) P-C4' energy: -24.788
flat angles C4'-P-C4' energy: -30.914
flat angles P-C4'-P energy: -26.210
tors. eta vs tors. theta energy: -45.824
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: 326
Temperature: 1.100000
Total energy: -544.859899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.859899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.241629 (E_RNA)
where:
Base-Base interactions energy: -391.136
where: short stacking energy: -156.490
Base-Backbone interact. energy: -0.004
local terms energy: -154.102146
where:
bonds (distance) C4'-P energy: -28.901
bonds (distance) P-C4' energy: -27.562
flat angles C4'-P-C4' energy: -30.988
flat angles P-C4'-P energy: -17.742
tors. eta vs tors. theta energy: -48.908
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: 7
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -550.319576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.319576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.620740 (E_RNA)
where:
Base-Base interactions energy: -394.267
where: short stacking energy: -160.529
Base-Backbone interact. energy: -0.002
local terms energy: -156.351715
where:
bonds (distance) C4'-P energy: -30.068
bonds (distance) P-C4' energy: -23.793
flat angles C4'-P-C4' energy: -32.920
flat angles P-C4'-P energy: -20.361
tors. eta vs tors. theta energy: -49.209
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: 2
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -526.229183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.229183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.865943 (E_RNA)
where:
Base-Base interactions energy: -387.563
where: short stacking energy: -155.726
Base-Backbone interact. energy: -0.009
local terms energy: -139.294133
where:
bonds (distance) C4'-P energy: -24.334
bonds (distance) P-C4' energy: -27.737
flat angles C4'-P-C4' energy: -22.268
flat angles P-C4'-P energy: -18.143
tors. eta vs tors. theta energy: -46.812
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -513.006460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.006460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.889311 (E_RNA)
where:
Base-Base interactions energy: -383.942
where: short stacking energy: -155.686
Base-Backbone interact. energy: -0.013
local terms energy: -131.532127
where:
bonds (distance) C4'-P energy: -17.008
bonds (distance) P-C4' energy: -24.482
flat angles C4'-P-C4' energy: -24.351
flat angles P-C4'-P energy: -18.931
tors. eta vs tors. theta energy: -46.760
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -509.318432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.318432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.534496 (E_RNA)
where:
Base-Base interactions energy: -370.334
where: short stacking energy: -144.139
Base-Backbone interact. energy: -0.181
local terms energy: -139.020033
where:
bonds (distance) C4'-P energy: -15.943
bonds (distance) P-C4' energy: -25.956
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -23.759
tors. eta vs tors. theta energy: -44.835
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: 5
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -510.696894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.696894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.291808 (E_RNA)
where:
Base-Base interactions energy: -376.943
where: short stacking energy: -153.945
Base-Backbone interact. energy: -0.147
local terms energy: -134.202237
where:
bonds (distance) C4'-P energy: -26.657
bonds (distance) P-C4' energy: -20.354
flat angles C4'-P-C4' energy: -25.498
flat angles P-C4'-P energy: -19.785
tors. eta vs tors. theta energy: -41.908
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: 1, replica: 4
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -570.441315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.441315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.744818 (E_RNA)
where:
Base-Base interactions energy: -410.064
where: short stacking energy: -161.243
Base-Backbone interact. energy: 0.424
local terms energy: -162.344298
where:
bonds (distance) C4'-P energy: -23.275
bonds (distance) P-C4' energy: -27.273
flat angles C4'-P-C4' energy: -35.513
flat angles P-C4'-P energy: -27.202
tors. eta vs tors. theta energy: -49.082
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -569.338571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.338571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.771720 (E_RNA)
where:
Base-Base interactions energy: -408.927
where: short stacking energy: -165.433
Base-Backbone interact. energy: -0.128
local terms energy: -160.716498
where:
bonds (distance) C4'-P energy: -25.269
bonds (distance) P-C4' energy: -30.959
flat angles C4'-P-C4' energy: -28.201
flat angles P-C4'-P energy: -25.439
tors. eta vs tors. theta energy: -50.849
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: 9
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -543.336819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.336819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.461959 (E_RNA)
where:
Base-Base interactions energy: -393.481
where: short stacking energy: -153.267
Base-Backbone interact. energy: -0.617
local terms energy: -149.363318
where:
bonds (distance) C4'-P energy: -19.987
bonds (distance) P-C4' energy: -28.600
flat angles C4'-P-C4' energy: -31.099
flat angles P-C4'-P energy: -20.654
tors. eta vs tors. theta energy: -49.023
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: 4, replica: 6
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -563.897100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.897100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.703044 (E_RNA)
where:
Base-Base interactions energy: -399.167
where: short stacking energy: -162.692
Base-Backbone interact. energy: -0.044
local terms energy: -165.492272
where:
bonds (distance) C4'-P energy: -25.573
bonds (distance) P-C4' energy: -33.272
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -25.897
tors. eta vs tors. theta energy: -50.077
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -545.898840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.898840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.491047 (E_RNA)
where:
Base-Base interactions energy: -394.128
where: short stacking energy: -155.204
Base-Backbone interact. energy: -0.022
local terms energy: -152.341692
where:
bonds (distance) C4'-P energy: -24.203
bonds (distance) P-C4' energy: -23.864
flat angles C4'-P-C4' energy: -33.912
flat angles P-C4'-P energy: -23.501
tors. eta vs tors. theta energy: -46.862
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -536.470567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.470567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.941689 (E_RNA)
where:
Base-Base interactions energy: -380.330
where: short stacking energy: -148.583
Base-Backbone interact. energy: -0.026
local terms energy: -156.585184
where:
bonds (distance) C4'-P energy: -25.919
bonds (distance) P-C4' energy: -32.623
flat angles C4'-P-C4' energy: -29.283
flat angles P-C4'-P energy: -20.348
tors. eta vs tors. theta energy: -48.412
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: 2
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -527.907895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.907895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.166907 (E_RNA)
where:
Base-Base interactions energy: -381.714
where: short stacking energy: -152.820
Base-Backbone interact. energy: -0.022
local terms energy: -146.454473
where:
bonds (distance) C4'-P energy: -24.319
bonds (distance) P-C4' energy: -21.854
flat angles C4'-P-C4' energy: -30.487
flat angles P-C4'-P energy: -24.415
tors. eta vs tors. theta energy: -45.379
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -509.998853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.998853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.038006 (E_RNA)
where:
Base-Base interactions energy: -370.645
where: short stacking energy: -138.501
Base-Backbone interact. energy: -0.060
local terms energy: -139.333444
where:
bonds (distance) C4'-P energy: -26.142
bonds (distance) P-C4' energy: -29.195
flat angles C4'-P-C4' energy: -24.755
flat angles P-C4'-P energy: -17.027
tors. eta vs tors. theta energy: -42.215
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: 9, replica: 8
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -517.509781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.509781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.269023 (E_RNA)
where:
Base-Base interactions energy: -367.156
where: short stacking energy: -143.229
Base-Backbone interact. energy: -0.301
local terms energy: -150.811839
where:
bonds (distance) C4'-P energy: -22.748
bonds (distance) P-C4' energy: -31.922
flat angles C4'-P-C4' energy: -28.376
flat angles P-C4'-P energy: -22.252
tors. eta vs tors. theta energy: -45.514
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -517.122269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.122269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.617978 (E_RNA)
where:
Base-Base interactions energy: -375.967
where: short stacking energy: -147.662
Base-Backbone interact. energy: -0.001
local terms energy: -141.649718
where:
bonds (distance) C4'-P energy: -23.201
bonds (distance) P-C4' energy: -22.053
flat angles C4'-P-C4' energy: -26.706
flat angles P-C4'-P energy: -22.775
tors. eta vs tors. theta energy: -46.914
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -573.878646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.878646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.172813 (E_RNA)
where:
Base-Base interactions energy: -413.349
where: short stacking energy: -166.585
Base-Backbone interact. energy: -0.001
local terms energy: -160.822770
where:
bonds (distance) C4'-P energy: -30.536
bonds (distance) P-C4' energy: -25.157
flat angles C4'-P-C4' energy: -28.853
flat angles P-C4'-P energy: -25.878
tors. eta vs tors. theta energy: -50.398
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: 4
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -569.087422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.087422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.456580 (E_RNA)
where:
Base-Base interactions energy: -408.648
where: short stacking energy: -161.868
Base-Backbone interact. energy: -0.001
local terms energy: -160.859123
where:
bonds (distance) C4'-P energy: -30.337
bonds (distance) P-C4' energy: -24.325
flat angles C4'-P-C4' energy: -31.494
flat angles P-C4'-P energy: -26.528
tors. eta vs tors. theta energy: -48.176
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -557.216921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.216921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.476980 (E_RNA)
where:
Base-Base interactions energy: -403.667
where: short stacking energy: -160.722
Base-Backbone interact. energy: -0.258
local terms energy: -153.552069
where:
bonds (distance) C4'-P energy: -21.603
bonds (distance) P-C4' energy: -28.868
flat angles C4'-P-C4' energy: -31.045
flat angles P-C4'-P energy: -22.388
tors. eta vs tors. theta energy: -49.648
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: 4, replica: 9
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -542.737049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.737049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.110053 (E_RNA)
where:
Base-Base interactions energy: -397.798
where: short stacking energy: -161.122
Base-Backbone interact. energy: -0.002
local terms energy: -145.310575
where:
bonds (distance) C4'-P energy: -27.765
bonds (distance) P-C4' energy: -24.852
flat angles C4'-P-C4' energy: -30.034
flat angles P-C4'-P energy: -16.884
tors. eta vs tors. theta energy: -45.775
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -546.491532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.491532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.636420 (E_RNA)
where:
Base-Base interactions energy: -399.273
where: short stacking energy: -153.949
Base-Backbone interact. energy: -0.003
local terms energy: -147.360597
where:
bonds (distance) C4'-P energy: -24.400
bonds (distance) P-C4' energy: -26.132
flat angles C4'-P-C4' energy: -27.671
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -45.285
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: 6, replica: 7
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -539.913192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.913192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.617088 (E_RNA)
where:
Base-Base interactions energy: -397.177
where: short stacking energy: -154.796
Base-Backbone interact. energy: -0.048
local terms energy: -143.392590
where:
bonds (distance) C4'-P energy: -19.976
bonds (distance) P-C4' energy: -24.711
flat angles C4'-P-C4' energy: -31.504
flat angles P-C4'-P energy: -19.783
tors. eta vs tors. theta energy: -47.419
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: 7, replica: 2
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -534.376851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.376851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.473026 (E_RNA)
where:
Base-Base interactions energy: -386.797
where: short stacking energy: -154.076
Base-Backbone interact. energy: -0.052
local terms energy: -148.623991
where:
bonds (distance) C4'-P energy: -18.768
bonds (distance) P-C4' energy: -29.785
flat angles C4'-P-C4' energy: -30.469
flat angles P-C4'-P energy: -19.102
tors. eta vs tors. theta energy: -50.500
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -508.181767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.181767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.283975 (E_RNA)
where:
Base-Base interactions energy: -366.887
where: short stacking energy: -138.397
Base-Backbone interact. energy: -0.006
local terms energy: -141.390938
where:
bonds (distance) C4'-P energy: -23.212
bonds (distance) P-C4' energy: -20.889
flat angles C4'-P-C4' energy: -28.271
flat angles P-C4'-P energy: -23.980
tors. eta vs tors. theta energy: -45.038
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: 9, replica: 5
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -514.420507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.420507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.842257 (E_RNA)
where:
Base-Base interactions energy: -371.074
where: short stacking energy: -145.705
Base-Backbone interact. energy: 1.050
local terms energy: -144.818895
where:
bonds (distance) C4'-P energy: -22.790
bonds (distance) P-C4' energy: -25.034
flat angles C4'-P-C4' energy: -28.246
flat angles P-C4'-P energy: -22.794
tors. eta vs tors. theta energy: -45.955
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: 10, replica: 8
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -497.546837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.546837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.497143 (E_RNA)
where:
Base-Base interactions energy: -367.446
where: short stacking energy: -143.616
Base-Backbone interact. energy: -0.173
local terms energy: -130.878003
where:
bonds (distance) C4'-P energy: -14.549
bonds (distance) P-C4' energy: -23.745
flat angles C4'-P-C4' energy: -29.063
flat angles P-C4'-P energy: -16.409
tors. eta vs tors. theta energy: -47.113
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -568.391306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.391306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.569968 (E_RNA)
where:
Base-Base interactions energy: -403.766
where: short stacking energy: -162.170
Base-Backbone interact. energy: -0.580
local terms energy: -164.373269
where:
bonds (distance) C4'-P energy: -29.588
bonds (distance) P-C4' energy: -31.383
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -24.519
tors. eta vs tors. theta energy: -48.180
Dist. restrs. and SS energy: 0.179 (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: 6
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -563.901617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.901617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.253177 (E_RNA)
where:
Base-Base interactions energy: -405.089
where: short stacking energy: -155.580
Base-Backbone interact. energy: -0.002
local terms energy: -159.162599
where:
bonds (distance) C4'-P energy: -28.241
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -27.145
flat angles P-C4'-P energy: -25.301
tors. eta vs tors. theta energy: -47.238
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -553.155599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.155599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.699461 (E_RNA)
where:
Base-Base interactions energy: -407.129
where: short stacking energy: -161.937
Base-Backbone interact. energy: -0.005
local terms energy: -146.844900
where:
bonds (distance) C4'-P energy: -22.637
bonds (distance) P-C4' energy: -26.046
flat angles C4'-P-C4' energy: -27.546
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -46.147
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -546.671076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.671076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.214303 (E_RNA)
where:
Base-Base interactions energy: -385.890
where: short stacking energy: -155.069
Base-Backbone interact. energy: -0.027
local terms energy: -161.297498
where:
bonds (distance) C4'-P energy: -30.507
bonds (distance) P-C4' energy: -29.975
flat angles C4'-P-C4' energy: -27.574
flat angles P-C4'-P energy: -23.043
tors. eta vs tors. theta energy: -50.199
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -540.249959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.249959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.356927 (E_RNA)
where:
Base-Base interactions energy: -386.365
where: short stacking energy: -150.831
Base-Backbone interact. energy: -0.181
local terms energy: -153.810759
where:
bonds (distance) C4'-P energy: -26.851
bonds (distance) P-C4' energy: -32.728
flat angles C4'-P-C4' energy: -32.396
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -42.087
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: 6, replica: 2
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -553.476740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.476740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.824215 (E_RNA)
where:
Base-Base interactions energy: -389.758
where: short stacking energy: -156.158
Base-Backbone interact. energy: -0.179
local terms energy: -163.887287
where:
bonds (distance) C4'-P energy: -31.335
bonds (distance) P-C4' energy: -25.730
flat angles C4'-P-C4' energy: -33.593
flat angles P-C4'-P energy: -25.205
tors. eta vs tors. theta energy: -48.025
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -533.840713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.840713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.059411 (E_RNA)
where:
Base-Base interactions energy: -386.536
where: short stacking energy: -147.985
Base-Backbone interact. energy: -0.003
local terms energy: -148.464356
where:
bonds (distance) C4'-P energy: -26.648
bonds (distance) P-C4' energy: -24.606
flat angles C4'-P-C4' energy: -27.188
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -46.449
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -513.292729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.292729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.656915 (E_RNA)
where:
Base-Base interactions energy: -367.554
where: short stacking energy: -148.588
Base-Backbone interact. energy: -0.128
local terms energy: -146.974372
where:
bonds (distance) C4'-P energy: -26.921
bonds (distance) P-C4' energy: -30.994
flat angles C4'-P-C4' energy: -25.769
flat angles P-C4'-P energy: -17.020
tors. eta vs tors. theta energy: -46.271
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -522.785772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.785772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.806009 (E_RNA)
where:
Base-Base interactions energy: -371.272
where: short stacking energy: -142.638
Base-Backbone interact. energy: -0.000
local terms energy: -152.533375
where:
bonds (distance) C4'-P energy: -28.561
bonds (distance) P-C4' energy: -26.748
flat angles C4'-P-C4' energy: -31.555
flat angles P-C4'-P energy: -22.757
tors. eta vs tors. theta energy: -42.912
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -496.132382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.132382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.601880 (E_RNA)
where:
Base-Base interactions energy: -361.621
where: short stacking energy: -147.551
Base-Backbone interact. energy: -0.011
local terms energy: -134.970230
where:
bonds (distance) C4'-P energy: -24.152
bonds (distance) P-C4' energy: -20.739
flat angles C4'-P-C4' energy: -24.359
flat angles P-C4'-P energy: -16.359
tors. eta vs tors. theta energy: -49.361
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: 1
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -566.062995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.062995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.284634 (E_RNA)
where:
Base-Base interactions energy: -397.122
where: short stacking energy: -156.700
Base-Backbone interact. energy: -0.283
local terms energy: -168.879782
where:
bonds (distance) C4'-P energy: -33.244
bonds (distance) P-C4' energy: -30.216
flat angles C4'-P-C4' energy: -31.631
flat angles P-C4'-P energy: -23.959
tors. eta vs tors. theta energy: -49.830
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: 6
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -566.090611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.090611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.181916 (E_RNA)
where:
Base-Base interactions energy: -411.966
where: short stacking energy: -165.665
Base-Backbone interact. energy: -0.001
local terms energy: -154.215008
where:
bonds (distance) C4'-P energy: -25.340
bonds (distance) P-C4' energy: -26.826
flat angles C4'-P-C4' energy: -28.943
flat angles P-C4'-P energy: -22.668
tors. eta vs tors. theta energy: -50.438
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: 3, replica: 9
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -557.307190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.307190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.549576 (E_RNA)
where:
Base-Base interactions energy: -399.639
where: short stacking energy: -160.510
Base-Backbone interact. energy: -0.001
local terms energy: -157.909812
where:
bonds (distance) C4'-P energy: -25.791
bonds (distance) P-C4' energy: -30.266
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -21.661
tors. eta vs tors. theta energy: -49.259
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: 4
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -550.767208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.767208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.955158 (E_RNA)
where:
Base-Base interactions energy: -409.720
where: short stacking energy: -159.056
Base-Backbone interact. energy: -0.217
local terms energy: -141.066727
where:
bonds (distance) C4'-P energy: -19.485
bonds (distance) P-C4' energy: -24.747
flat angles C4'-P-C4' energy: -29.989
flat angles P-C4'-P energy: -18.781
tors. eta vs tors. theta energy: -48.064
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -547.005697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.005697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.345166 (E_RNA)
where:
Base-Base interactions energy: -389.013
where: short stacking energy: -157.786
Base-Backbone interact. energy: -0.338
local terms energy: -157.994508
where:
bonds (distance) C4'-P energy: -26.832
bonds (distance) P-C4' energy: -25.993
flat angles C4'-P-C4' energy: -32.991
flat angles P-C4'-P energy: -24.965
tors. eta vs tors. theta energy: -47.213
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: 6, replica: 10
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -533.964331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.964331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.491286 (E_RNA)
where:
Base-Base interactions energy: -378.327
where: short stacking energy: -146.173
Base-Backbone interact. energy: -0.413
local terms energy: -155.751522
where:
bonds (distance) C4'-P energy: -31.529
bonds (distance) P-C4' energy: -27.948
flat angles C4'-P-C4' energy: -29.741
flat angles P-C4'-P energy: -22.023
tors. eta vs tors. theta energy: -44.511
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: 5
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -530.360325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.360325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.644370 (E_RNA)
where:
Base-Base interactions energy: -386.328
where: short stacking energy: -150.819
Base-Backbone interact. energy: -0.573
local terms energy: -143.743803
where:
bonds (distance) C4'-P energy: -25.119
bonds (distance) P-C4' energy: -24.145
flat angles C4'-P-C4' energy: -26.163
flat angles P-C4'-P energy: -22.531
tors. eta vs tors. theta energy: -45.786
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: 8, replica: 7
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -515.329802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.329802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.794573 (E_RNA)
where:
Base-Base interactions energy: -373.743
where: short stacking energy: -150.545
Base-Backbone interact. energy: -0.126
local terms energy: -143.166490
where:
bonds (distance) C4'-P energy: -17.383
bonds (distance) P-C4' energy: -25.504
flat angles C4'-P-C4' energy: -31.520
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -48.021
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -504.563385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.563385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.279016 (E_RNA)
where:
Base-Base interactions energy: -377.743
where: short stacking energy: -149.677
Base-Backbone interact. energy: -0.208
local terms energy: -127.328125
where:
bonds (distance) C4'-P energy: -19.358
bonds (distance) P-C4' energy: -23.554
flat angles C4'-P-C4' energy: -22.587
flat angles P-C4'-P energy: -17.711
tors. eta vs tors. theta energy: -44.117
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: 10, replica: 3
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -498.487955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.487955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.491554 (E_RNA)
where:
Base-Base interactions energy: -365.103
where: short stacking energy: -142.403
Base-Backbone interact. energy: -0.028
local terms energy: -134.360978
where:
bonds (distance) C4'-P energy: -13.645
bonds (distance) P-C4' energy: -29.706
flat angles C4'-P-C4' energy: -27.916
flat angles P-C4'-P energy: -17.233
tors. eta vs tors. theta energy: -45.861
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: 1
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -567.515783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.515783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.923002 (E_RNA)
where:
Base-Base interactions energy: -401.274
where: short stacking energy: -154.594
Base-Backbone interact. energy: -0.058
local terms energy: -166.590310
where:
bonds (distance) C4'-P energy: -26.843
bonds (distance) P-C4' energy: -27.015
flat angles C4'-P-C4' energy: -32.462
flat angles P-C4'-P energy: -29.682
tors. eta vs tors. theta energy: -50.588
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -566.802329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.802329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.630669 (E_RNA)
where:
Base-Base interactions energy: -403.159
where: short stacking energy: -162.645
Base-Backbone interact. energy: -0.002
local terms energy: -164.469906
where:
bonds (distance) C4'-P energy: -29.750
bonds (distance) P-C4' energy: -30.070
flat angles C4'-P-C4' energy: -32.175
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -48.405
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -556.971720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.971720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.287290 (E_RNA)
where:
Base-Base interactions energy: -400.642
where: short stacking energy: -158.241
Base-Backbone interact. energy: -0.166
local terms energy: -156.931857
where:
bonds (distance) C4'-P energy: -23.365
bonds (distance) P-C4' energy: -27.867
flat angles C4'-P-C4' energy: -28.407
flat angles P-C4'-P energy: -25.888
tors. eta vs tors. theta energy: -51.405
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -548.916819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.916819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.361560 (E_RNA)
where:
Base-Base interactions energy: -396.614
where: short stacking energy: -159.056
Base-Backbone interact. energy: -0.241
local terms energy: -153.119216
where:
bonds (distance) C4'-P energy: -20.582
bonds (distance) P-C4' energy: -30.163
flat angles C4'-P-C4' energy: -28.598
flat angles P-C4'-P energy: -26.209
tors. eta vs tors. theta energy: -47.568
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -559.141007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.141007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.528860 (E_RNA)
where:
Base-Base interactions energy: -402.376
where: short stacking energy: -164.769
Base-Backbone interact. energy: -0.001
local terms energy: -157.151501
where:
bonds (distance) C4'-P energy: -29.159
bonds (distance) P-C4' energy: -25.627
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -50.568
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: 5
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -526.313034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.313034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.001121 (E_RNA)
where:
Base-Base interactions energy: -390.817
where: short stacking energy: -157.899
Base-Backbone interact. energy: -0.895
local terms energy: -135.289353
where:
bonds (distance) C4'-P energy: -17.948
bonds (distance) P-C4' energy: -22.423
flat angles C4'-P-C4' energy: -28.453
flat angles P-C4'-P energy: -19.168
tors. eta vs tors. theta energy: -47.298
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -534.152751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.152751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.555108 (E_RNA)
where:
Base-Base interactions energy: -377.895
where: short stacking energy: -154.032
Base-Backbone interact. energy: -0.002
local terms energy: -156.658591
where:
bonds (distance) C4'-P energy: -27.095
bonds (distance) P-C4' energy: -27.152
flat angles C4'-P-C4' energy: -33.067
flat angles P-C4'-P energy: -21.425
tors. eta vs tors. theta energy: -47.920
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: 8, replica: 8
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -503.707738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.707738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.073740 (E_RNA)
where:
Base-Base interactions energy: -368.252
where: short stacking energy: -142.193
Base-Backbone interact. energy: -0.001
local terms energy: -135.820809
where:
bonds (distance) C4'-P energy: -20.048
bonds (distance) P-C4' energy: -20.964
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -21.293
tors. eta vs tors. theta energy: -43.884
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: 7
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -510.304375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.304375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.740937 (E_RNA)
where:
Base-Base interactions energy: -363.011
where: short stacking energy: -141.627
Base-Backbone interact. energy: -0.255
local terms energy: -147.746799
where:
bonds (distance) C4'-P energy: -26.595
bonds (distance) P-C4' energy: -24.061
flat angles C4'-P-C4' energy: -29.753
flat angles P-C4'-P energy: -22.999
tors. eta vs tors. theta energy: -44.338
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -492.325635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.325635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.063509 (E_RNA)
where:
Base-Base interactions energy: -357.765
where: short stacking energy: -138.445
Base-Backbone interact. energy: -0.047
local terms energy: -135.251997
where:
bonds (distance) C4'-P energy: -19.657
bonds (distance) P-C4' energy: -22.282
flat angles C4'-P-C4' energy: -29.479
flat angles P-C4'-P energy: -19.791
tors. eta vs tors. theta energy: -44.043
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -582.255932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.255932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.556219 (E_RNA)
where:
Base-Base interactions energy: -416.648
where: short stacking energy: -170.876
Base-Backbone interact. energy: -0.120
local terms energy: -165.788083
where:
bonds (distance) C4'-P energy: -26.748
bonds (distance) P-C4' energy: -29.950
flat angles C4'-P-C4' energy: -33.117
flat angles P-C4'-P energy: -23.157
tors. eta vs tors. theta energy: -52.816
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -558.494376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.494376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.895805 (E_RNA)
where:
Base-Base interactions energy: -394.580
where: short stacking energy: -157.086
Base-Backbone interact. energy: -0.003
local terms energy: -164.312812
where:
bonds (distance) C4'-P energy: -32.398
bonds (distance) P-C4' energy: -28.409
flat angles C4'-P-C4' energy: -32.534
flat angles P-C4'-P energy: -22.963
tors. eta vs tors. theta energy: -48.008
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -560.733924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.733924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.107395 (E_RNA)
where:
Base-Base interactions energy: -399.773
where: short stacking energy: -157.885
Base-Backbone interact. energy: -0.000
local terms energy: -161.334035
where:
bonds (distance) C4'-P energy: -30.573
bonds (distance) P-C4' energy: -26.592
flat angles C4'-P-C4' energy: -30.774
flat angles P-C4'-P energy: -25.869
tors. eta vs tors. theta energy: -47.526
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: 9
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -553.516242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.516242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.760425 (E_RNA)
where:
Base-Base interactions energy: -390.334
where: short stacking energy: -160.431
Base-Backbone interact. energy: -0.007
local terms energy: -163.419467
where:
bonds (distance) C4'-P energy: -29.262
bonds (distance) P-C4' energy: -31.973
flat angles C4'-P-C4' energy: -34.515
flat angles P-C4'-P energy: -20.460
tors. eta vs tors. theta energy: -47.209
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: 2
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -539.398565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.398565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.779740 (E_RNA)
where:
Base-Base interactions energy: -391.971
where: short stacking energy: -153.038
Base-Backbone interact. energy: -0.099
local terms energy: -147.709225
where:
bonds (distance) C4'-P energy: -28.229
bonds (distance) P-C4' energy: -27.036
flat angles C4'-P-C4' energy: -28.675
flat angles P-C4'-P energy: -18.046
tors. eta vs tors. theta energy: -45.724
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: 5
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -539.593992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.593992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.894791 (E_RNA)
where:
Base-Base interactions energy: -393.407
where: short stacking energy: -160.509
Base-Backbone interact. energy: -0.001
local terms energy: -146.486496
where:
bonds (distance) C4'-P energy: -24.827
bonds (distance) P-C4' energy: -23.507
flat angles C4'-P-C4' energy: -30.315
flat angles P-C4'-P energy: -20.648
tors. eta vs tors. theta energy: -47.190
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: 10
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -536.812836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.812836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.109811 (E_RNA)
where:
Base-Base interactions energy: -393.284
where: short stacking energy: -154.881
Base-Backbone interact. energy: -0.044
local terms energy: -143.781662
where:
bonds (distance) C4'-P energy: -23.980
bonds (distance) P-C4' energy: -16.693
flat angles C4'-P-C4' energy: -32.951
flat angles P-C4'-P energy: -23.177
tors. eta vs tors. theta energy: -46.981
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: 8
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -519.737865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.737865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.102626 (E_RNA)
where:
Base-Base interactions energy: -384.134
where: short stacking energy: -147.439
Base-Backbone interact. energy: -0.286
local terms energy: -135.682854
where:
bonds (distance) C4'-P energy: -24.804
bonds (distance) P-C4' energy: -19.833
flat angles C4'-P-C4' energy: -29.016
flat angles P-C4'-P energy: -13.652
tors. eta vs tors. theta energy: -48.376
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: 9, replica: 7
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -512.980523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.980523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.431440 (E_RNA)
where:
Base-Base interactions energy: -379.766
where: short stacking energy: -154.955
Base-Backbone interact. energy: -0.006
local terms energy: -136.205417
where:
bonds (distance) C4'-P energy: -21.723
bonds (distance) P-C4' energy: -20.681
flat angles C4'-P-C4' energy: -24.948
flat angles P-C4'-P energy: -20.463
tors. eta vs tors. theta energy: -48.390
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.546 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -503.086688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.086688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.898983 (E_RNA)
where:
Base-Base interactions energy: -362.901
where: short stacking energy: -139.819
Base-Backbone interact. energy: -0.025
local terms energy: -140.972922
where:
bonds (distance) C4'-P energy: -22.247
bonds (distance) P-C4' energy: -24.085
flat angles C4'-P-C4' energy: -25.892
flat angles P-C4'-P energy: -23.107
tors. eta vs tors. theta energy: -45.642
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -568.815341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.815341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.075450 (E_RNA)
where:
Base-Base interactions energy: -415.013
where: short stacking energy: -165.125
Base-Backbone interact. energy: -0.303
local terms energy: -153.759107
where:
bonds (distance) C4'-P energy: -25.530
bonds (distance) P-C4' energy: -24.111
flat angles C4'-P-C4' energy: -30.128
flat angles P-C4'-P energy: -24.280
tors. eta vs tors. theta energy: -49.709
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: 4
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -565.423633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.423633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.924527 (E_RNA)
where:
Base-Base interactions energy: -397.797
where: short stacking energy: -151.297
Base-Backbone interact. energy: -0.168
local terms energy: -167.959558
where:
bonds (distance) C4'-P energy: -30.304
bonds (distance) P-C4' energy: -34.203
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -21.573
tors. eta vs tors. theta energy: -49.917
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: 3, replica: 6
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -556.237583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.237583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.396228 (E_RNA)
where:
Base-Base interactions energy: -398.813
where: short stacking energy: -159.102
Base-Backbone interact. energy: -0.003
local terms energy: -157.581107
where:
bonds (distance) C4'-P energy: -26.821
bonds (distance) P-C4' energy: -24.797
flat angles C4'-P-C4' energy: -30.043
flat angles P-C4'-P energy: -26.852
tors. eta vs tors. theta energy: -49.068
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: 4, replica: 9
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -559.227001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.227001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.363284 (E_RNA)
where:
Base-Base interactions energy: -394.358
where: short stacking energy: -156.281
Base-Backbone interact. energy: -0.003
local terms energy: -165.001922
where:
bonds (distance) C4'-P energy: -25.300
bonds (distance) P-C4' energy: -29.884
flat angles C4'-P-C4' energy: -33.574
flat angles P-C4'-P energy: -26.909
tors. eta vs tors. theta energy: -49.334
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: 2
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -539.239827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.239827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.056307 (E_RNA)
where:
Base-Base interactions energy: -393.624
where: short stacking energy: -158.352
Base-Backbone interact. energy: -0.088
local terms energy: -146.344206
where:
bonds (distance) C4'-P energy: -23.116
bonds (distance) P-C4' energy: -23.675
flat angles C4'-P-C4' energy: -34.775
flat angles P-C4'-P energy: -19.730
tors. eta vs tors. theta energy: -45.047
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -533.692260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.692260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.895700 (E_RNA)
where:
Base-Base interactions energy: -396.987
where: short stacking energy: -152.895
Base-Backbone interact. energy: -0.141
local terms energy: -136.767979
where:
bonds (distance) C4'-P energy: -22.032
bonds (distance) P-C4' energy: -19.905
flat angles C4'-P-C4' energy: -26.019
flat angles P-C4'-P energy: -22.109
tors. eta vs tors. theta energy: -46.702
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: 5
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -528.506179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.506179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.193195 (E_RNA)
where:
Base-Base interactions energy: -398.628
where: short stacking energy: -155.046
Base-Backbone interact. energy: -0.214
local terms energy: -130.351933
where:
bonds (distance) C4'-P energy: -22.507
bonds (distance) P-C4' energy: -22.264
flat angles C4'-P-C4' energy: -24.433
flat angles P-C4'-P energy: -14.132
tors. eta vs tors. theta energy: -47.015
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: 8, replica: 7
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -514.490208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.490208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.325387 (E_RNA)
where:
Base-Base interactions energy: -373.090
where: short stacking energy: -150.017
Base-Backbone interact. energy: -0.123
local terms energy: -142.460391
where:
bonds (distance) C4'-P energy: -22.857
bonds (distance) P-C4' energy: -21.239
flat angles C4'-P-C4' energy: -29.052
flat angles P-C4'-P energy: -25.461
tors. eta vs tors. theta energy: -43.851
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -519.138634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.138634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.811711 (E_RNA)
where:
Base-Base interactions energy: -369.045
where: short stacking energy: -151.493
Base-Backbone interact. energy: 0.122
local terms energy: -150.888852
where:
bonds (distance) C4'-P energy: -29.323
bonds (distance) P-C4' energy: -26.948
flat angles C4'-P-C4' energy: -23.303
flat angles P-C4'-P energy: -20.490
tors. eta vs tors. theta energy: -50.824
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -500.257176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.257176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.650314 (E_RNA)
where:
Base-Base interactions energy: -361.755
where: short stacking energy: -137.774
Base-Backbone interact. energy: -0.641
local terms energy: -138.253921
where:
bonds (distance) C4'-P energy: -30.375
bonds (distance) P-C4' energy: -22.513
flat angles C4'-P-C4' energy: -25.138
flat angles P-C4'-P energy: -17.638
tors. eta vs tors. theta energy: -42.590
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: 1, replica: 1
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -580.412601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.412601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.603083 (E_RNA)
where:
Base-Base interactions energy: -416.283
where: short stacking energy: -167.565
Base-Backbone interact. energy: -0.004
local terms energy: -164.316166
where:
bonds (distance) C4'-P energy: -26.979
bonds (distance) P-C4' energy: -27.944
flat angles C4'-P-C4' energy: -32.447
flat angles P-C4'-P energy: -27.162
tors. eta vs tors. theta energy: -49.785
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: 334
Temperature: 0.950000
Total energy: -559.842447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.842447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.054536 (E_RNA)
where:
Base-Base interactions energy: -406.290
where: short stacking energy: -158.283
Base-Backbone interact. energy: -0.019
local terms energy: -153.745600
where:
bonds (distance) C4'-P energy: -28.085
bonds (distance) P-C4' energy: -24.563
flat angles C4'-P-C4' energy: -28.472
flat angles P-C4'-P energy: -25.547
tors. eta vs tors. theta energy: -47.079
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -555.992461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.992461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.476466 (E_RNA)
where:
Base-Base interactions energy: -400.332
where: short stacking energy: -151.970
Base-Backbone interact. energy: -0.001
local terms energy: -156.143178
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -28.333
flat angles C4'-P-C4' energy: -33.996
flat angles P-C4'-P energy: -22.663
tors. eta vs tors. theta energy: -46.015
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -548.090744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.090744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.318939 (E_RNA)
where:
Base-Base interactions energy: -398.127
where: short stacking energy: -160.058
Base-Backbone interact. energy: -0.226
local terms energy: -149.965728
where:
bonds (distance) C4'-P energy: -17.862
bonds (distance) P-C4' energy: -28.038
flat angles C4'-P-C4' energy: -32.768
flat angles P-C4'-P energy: -19.938
tors. eta vs tors. theta energy: -51.360
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: 5, replica: 2
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -537.048594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.048594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.415058 (E_RNA)
where:
Base-Base interactions energy: -396.610
where: short stacking energy: -159.187
Base-Backbone interact. energy: 0.022
local terms energy: -142.440980
where:
bonds (distance) C4'-P energy: -17.586
bonds (distance) P-C4' energy: -26.291
flat angles C4'-P-C4' energy: -30.292
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -47.043
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -528.454757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.454757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.987800 (E_RNA)
where:
Base-Base interactions energy: -394.231
where: short stacking energy: -160.908
Base-Backbone interact. energy: -0.004
local terms energy: -134.752705
where:
bonds (distance) C4'-P energy: -11.424
bonds (distance) P-C4' energy: -26.085
flat angles C4'-P-C4' energy: -31.160
flat angles P-C4'-P energy: -15.972
tors. eta vs tors. theta energy: -50.112
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -525.675486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.675486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.917499 (E_RNA)
where:
Base-Base interactions energy: -383.459
where: short stacking energy: -148.176
Base-Backbone interact. energy: -0.024
local terms energy: -142.825746
where:
bonds (distance) C4'-P energy: -14.962
bonds (distance) P-C4' energy: -30.033
flat angles C4'-P-C4' energy: -27.458
flat angles P-C4'-P energy: -22.585
tors. eta vs tors. theta energy: -47.787
Dist. restrs. and SS energy: 0.242 (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: 5
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -523.022727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.022727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.315381 (E_RNA)
where:
Base-Base interactions energy: -383.469
where: short stacking energy: -151.405
Base-Backbone interact. energy: -0.011
local terms energy: -139.835670
where:
bonds (distance) C4'-P energy: -23.427
bonds (distance) P-C4' energy: -18.145
flat angles C4'-P-C4' energy: -29.374
flat angles P-C4'-P energy: -22.604
tors. eta vs tors. theta energy: -46.286
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: 9, replica: 3
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -501.583973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.583973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.234132 (E_RNA)
where:
Base-Base interactions energy: -366.783
where: short stacking energy: -144.227
Base-Backbone interact. energy: 0.014
local terms energy: -135.465228
where:
bonds (distance) C4'-P energy: -21.304
bonds (distance) P-C4' energy: -23.826
flat angles C4'-P-C4' energy: -26.810
flat angles P-C4'-P energy: -18.780
tors. eta vs tors. theta energy: -44.745
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: 10, replica: 8
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -501.754184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.754184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.092354 (E_RNA)
where:
Base-Base interactions energy: -357.149
where: short stacking energy: -133.270
Base-Backbone interact. energy: -0.007
local terms energy: -144.936691
where:
bonds (distance) C4'-P energy: -19.069
bonds (distance) P-C4' energy: -33.403
flat angles C4'-P-C4' energy: -28.810
flat angles P-C4'-P energy: -20.397
tors. eta vs tors. theta energy: -43.258
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: 1, replica: 1
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -578.267229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.267229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.989277 (E_RNA)
where:
Base-Base interactions energy: -414.287
where: short stacking energy: -166.376
Base-Backbone interact. energy: -0.646
local terms energy: -164.242413
where:
bonds (distance) C4'-P energy: -23.499
bonds (distance) P-C4' energy: -29.490
flat angles C4'-P-C4' energy: -34.082
flat angles P-C4'-P energy: -27.259
tors. eta vs tors. theta energy: -49.913
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -566.900904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.900904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.987835 (E_RNA)
where:
Base-Base interactions energy: -405.654
where: short stacking energy: -162.077
Base-Backbone interact. energy: -0.238
local terms energy: -161.095407
where:
bonds (distance) C4'-P energy: -27.554
bonds (distance) P-C4' energy: -23.209
flat angles C4'-P-C4' energy: -34.926
flat angles P-C4'-P energy: -28.246
tors. eta vs tors. theta energy: -47.161
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: 4
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -555.300773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.300773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.398711 (E_RNA)
where:
Base-Base interactions energy: -400.032
where: short stacking energy: -163.275
Base-Backbone interact. energy: -0.282
local terms energy: -155.546004
where:
bonds (distance) C4'-P energy: -26.134
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -22.186
tors. eta vs tors. theta energy: -49.492
Dist. restrs. and SS energy: 0.098 (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: 2
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -553.525029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.525029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.592910 (E_RNA)
where:
Base-Base interactions energy: -410.453
where: short stacking energy: -162.420
Base-Backbone interact. energy: -0.002
local terms energy: -143.138342
where:
bonds (distance) C4'-P energy: -19.669
bonds (distance) P-C4' energy: -20.851
flat angles C4'-P-C4' energy: -29.834
flat angles P-C4'-P energy: -22.683
tors. eta vs tors. theta energy: -50.102
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: 9
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -547.677639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.677639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.891277 (E_RNA)
where:
Base-Base interactions energy: -386.330
where: short stacking energy: -155.947
Base-Backbone interact. energy: -0.577
local terms energy: -160.984662
where:
bonds (distance) C4'-P energy: -28.328
bonds (distance) P-C4' energy: -27.149
flat angles C4'-P-C4' energy: -34.278
flat angles P-C4'-P energy: -21.189
tors. eta vs tors. theta energy: -50.041
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: 6, replica: 7
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -537.575103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.575103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.836797 (E_RNA)
where:
Base-Base interactions energy: -387.561
where: short stacking energy: -157.663
Base-Backbone interact. energy: -0.157
local terms energy: -150.118340
where:
bonds (distance) C4'-P energy: -19.526
bonds (distance) P-C4' energy: -24.452
flat angles C4'-P-C4' energy: -33.486
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -50.564
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: 10
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -521.104957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.104957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.277870 (E_RNA)
where:
Base-Base interactions energy: -375.749
where: short stacking energy: -146.470
Base-Backbone interact. energy: -0.071
local terms energy: -145.458031
where:
bonds (distance) C4'-P energy: -19.451
bonds (distance) P-C4' energy: -30.217
flat angles C4'-P-C4' energy: -33.545
flat angles P-C4'-P energy: -20.457
tors. eta vs tors. theta energy: -41.789
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: 3
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -507.519969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.519969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.505469 (E_RNA)
where:
Base-Base interactions energy: -368.456
where: short stacking energy: -141.700
Base-Backbone interact. energy: -0.056
local terms energy: -139.993584
where:
bonds (distance) C4'-P energy: -25.332
bonds (distance) P-C4' energy: -24.472
flat angles C4'-P-C4' energy: -27.204
flat angles P-C4'-P energy: -19.686
tors. eta vs tors. theta energy: -43.300
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -518.650779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.650779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.566411 (E_RNA)
where:
Base-Base interactions energy: -370.716
where: short stacking energy: -147.379
Base-Backbone interact. energy: -0.333
local terms energy: -148.517407
where:
bonds (distance) C4'-P energy: -26.167
bonds (distance) P-C4' energy: -28.085
flat angles C4'-P-C4' energy: -29.946
flat angles P-C4'-P energy: -17.679
tors. eta vs tors. theta energy: -46.640
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -503.236348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.236348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.575316 (E_RNA)
where:
Base-Base interactions energy: -371.282
where: short stacking energy: -140.776
Base-Backbone interact. energy: -0.011
local terms energy: -132.282717
where:
bonds (distance) C4'-P energy: -20.499
bonds (distance) P-C4' energy: -22.850
flat angles C4'-P-C4' energy: -28.763
flat angles P-C4'-P energy: -15.676
tors. eta vs tors. theta energy: -44.495
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: 1, replica: 6
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -575.966180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.966180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.092379 (E_RNA)
where:
Base-Base interactions energy: -411.178
where: short stacking energy: -164.971
Base-Backbone interact. energy: -0.006
local terms energy: -164.908917
where:
bonds (distance) C4'-P energy: -27.853
bonds (distance) P-C4' energy: -29.265
flat angles C4'-P-C4' energy: -33.546
flat angles P-C4'-P energy: -25.849
tors. eta vs tors. theta energy: -48.395
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: 336
Temperature: 0.950000
Total energy: -562.570263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.570263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.046634 (E_RNA)
where:
Base-Base interactions energy: -404.452
where: short stacking energy: -160.335
Base-Backbone interact. energy: -0.001
local terms energy: -159.077641
where:
bonds (distance) C4'-P energy: -31.555
bonds (distance) P-C4' energy: -23.675
flat angles C4'-P-C4' energy: -34.619
flat angles P-C4'-P energy: -24.644
tors. eta vs tors. theta energy: -44.585
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -561.493183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.493183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.679337 (E_RNA)
where:
Base-Base interactions energy: -406.759
where: short stacking energy: -163.836
Base-Backbone interact. energy: -0.000
local terms energy: -154.919867
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -26.462
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -21.217
tors. eta vs tors. theta energy: -50.071
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: 4
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -548.385678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.385678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.507598 (E_RNA)
where:
Base-Base interactions energy: -394.704
where: short stacking energy: -156.291
Base-Backbone interact. energy: -0.001
local terms energy: -153.815246
where:
bonds (distance) C4'-P energy: -25.282
bonds (distance) P-C4' energy: -28.804
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -24.264
tors. eta vs tors. theta energy: -45.893
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -555.283271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.283271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.408711 (E_RNA)
where:
Base-Base interactions energy: -402.475
where: short stacking energy: -159.916
Base-Backbone interact. energy: -0.031
local terms energy: -152.902579
where:
bonds (distance) C4'-P energy: -22.440
bonds (distance) P-C4' energy: -27.483
flat angles C4'-P-C4' energy: -34.737
flat angles P-C4'-P energy: -17.498
tors. eta vs tors. theta energy: -50.744
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -522.300244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.300244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.779124 (E_RNA)
where:
Base-Base interactions energy: -385.243
where: short stacking energy: -147.763
Base-Backbone interact. energy: 1.703
local terms energy: -139.239448
where:
bonds (distance) C4'-P energy: -20.438
bonds (distance) P-C4' energy: -24.221
flat angles C4'-P-C4' energy: -26.943
flat angles P-C4'-P energy: -22.242
tors. eta vs tors. theta energy: -45.396
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -521.321282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.321282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.841321 (E_RNA)
where:
Base-Base interactions energy: -375.750
where: short stacking energy: -142.071
Base-Backbone interact. energy: -0.010
local terms energy: -146.081331
where:
bonds (distance) C4'-P energy: -23.467
bonds (distance) P-C4' energy: -25.020
flat angles C4'-P-C4' energy: -32.381
flat angles P-C4'-P energy: -22.573
tors. eta vs tors. theta energy: -42.641
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: 8, replica: 10
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -528.862129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.862129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.147768 (E_RNA)
where:
Base-Base interactions energy: -399.174
where: short stacking energy: -153.222
Base-Backbone interact. energy: -1.420
local terms energy: -128.553868
where:
bonds (distance) C4'-P energy: -25.342
bonds (distance) P-C4' energy: -15.460
flat angles C4'-P-C4' energy: -25.793
flat angles P-C4'-P energy: -20.394
tors. eta vs tors. theta energy: -41.565
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: 8
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -509.552953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.552953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.027876 (E_RNA)
where:
Base-Base interactions energy: -375.125
where: short stacking energy: -149.220
Base-Backbone interact. energy: -0.003
local terms energy: -135.716228
where:
bonds (distance) C4'-P energy: -19.324
bonds (distance) P-C4' energy: -27.173
flat angles C4'-P-C4' energy: -26.809
flat angles P-C4'-P energy: -17.476
tors. eta vs tors. theta energy: -44.935
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -510.017890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.017890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.489286 (E_RNA)
where:
Base-Base interactions energy: -380.545
where: short stacking energy: -146.609
Base-Backbone interact. energy: -0.016
local terms energy: -129.928451
where:
bonds (distance) C4'-P energy: -16.990
bonds (distance) P-C4' energy: -24.716
flat angles C4'-P-C4' energy: -25.739
flat angles P-C4'-P energy: -18.198
tors. eta vs tors. theta energy: -44.285
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -567.857946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.857946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.303362 (E_RNA)
where:
Base-Base interactions energy: -401.363
where: short stacking energy: -156.930
Base-Backbone interact. energy: -0.021
local terms energy: -166.919924
where:
bonds (distance) C4'-P energy: -26.451
bonds (distance) P-C4' energy: -32.437
flat angles C4'-P-C4' energy: -34.957
flat angles P-C4'-P energy: -25.973
tors. eta vs tors. theta energy: -47.102
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -561.180670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.180670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.385772 (E_RNA)
where:
Base-Base interactions energy: -403.003
where: short stacking energy: -159.693
Base-Backbone interact. energy: -0.349
local terms energy: -161.331479
where:
bonds (distance) C4'-P energy: -26.284
bonds (distance) P-C4' energy: -29.436
flat angles C4'-P-C4' energy: -33.494
flat angles P-C4'-P energy: -21.390
tors. eta vs tors. theta energy: -50.727
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.297 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -553.138981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.138981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.374504 (E_RNA)
where:
Base-Base interactions energy: -396.109
where: short stacking energy: -164.938
Base-Backbone interact. energy: -0.006
local terms energy: -157.291133
where:
bonds (distance) C4'-P energy: -22.600
bonds (distance) P-C4' energy: -28.737
flat angles C4'-P-C4' energy: -31.381
flat angles P-C4'-P energy: -23.772
tors. eta vs tors. theta energy: -50.801
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -545.935220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.935220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.137013 (E_RNA)
where:
Base-Base interactions energy: -396.769
where: short stacking energy: -156.433
Base-Backbone interact. energy: -0.575
local terms energy: -149.046357
where:
bonds (distance) C4'-P energy: -17.363
bonds (distance) P-C4' energy: -25.754
flat angles C4'-P-C4' energy: -31.229
flat angles P-C4'-P energy: -27.467
tors. eta vs tors. theta energy: -47.234
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -555.019700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.019700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.425992 (E_RNA)
where:
Base-Base interactions energy: -397.509
where: short stacking energy: -155.732
Base-Backbone interact. energy: -0.002
local terms energy: -157.915153
where:
bonds (distance) C4'-P energy: -25.013
bonds (distance) P-C4' energy: -27.551
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -24.048
tors. eta vs tors. theta energy: -49.470
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -538.765279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.765279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.332994 (E_RNA)
where:
Base-Base interactions energy: -386.054
where: short stacking energy: -156.217
Base-Backbone interact. energy: -0.005
local terms energy: -153.273830
where:
bonds (distance) C4'-P energy: -27.094
bonds (distance) P-C4' energy: -21.530
flat angles C4'-P-C4' energy: -33.393
flat angles P-C4'-P energy: -23.966
tors. eta vs tors. theta energy: -47.290
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: 9
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -517.938131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.938131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.739282 (E_RNA)
where:
Base-Base interactions energy: -373.689
where: short stacking energy: -148.938
Base-Backbone interact. energy: -0.028
local terms energy: -145.022313
where:
bonds (distance) C4'-P energy: -26.210
bonds (distance) P-C4' energy: -29.112
flat angles C4'-P-C4' energy: -26.707
flat angles P-C4'-P energy: -19.248
tors. eta vs tors. theta energy: -43.745
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -505.832787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.832787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.470158 (E_RNA)
where:
Base-Base interactions energy: -373.010
where: short stacking energy: -148.817
Base-Backbone interact. energy: -0.002
local terms energy: -133.458111
where:
bonds (distance) C4'-P energy: -25.354
bonds (distance) P-C4' energy: -21.187
flat angles C4'-P-C4' energy: -25.634
flat angles P-C4'-P energy: -16.814
tors. eta vs tors. theta energy: -44.469
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -510.303693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.303693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.430593 (E_RNA)
where:
Base-Base interactions energy: -369.406
where: short stacking energy: -137.744
Base-Backbone interact. energy: -0.168
local terms energy: -140.856955
where:
bonds (distance) C4'-P energy: -15.786
bonds (distance) P-C4' energy: -30.876
flat angles C4'-P-C4' energy: -29.585
flat angles P-C4'-P energy: -17.334
tors. eta vs tors. theta energy: -47.276
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: 10, replica: 5
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -512.362063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.362063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.537322 (E_RNA)
where:
Base-Base interactions energy: -372.700
where: short stacking energy: -142.947
Base-Backbone interact. energy: -0.145
local terms energy: -139.692804
where:
bonds (distance) C4'-P energy: -26.939
bonds (distance) P-C4' energy: -19.113
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -22.553
tors. eta vs tors. theta energy: -40.418
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: 1, replica: 1
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -573.414228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.414228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.617223 (E_RNA)
where:
Base-Base interactions energy: -410.008
where: short stacking energy: -171.907
Base-Backbone interact. energy: -0.044
local terms energy: -163.564923
where:
bonds (distance) C4'-P energy: -25.652
bonds (distance) P-C4' energy: -30.557
flat angles C4'-P-C4' energy: -33.285
flat angles P-C4'-P energy: -22.652
tors. eta vs tors. theta energy: -51.418
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -559.984587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.984587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.337616 (E_RNA)
where:
Base-Base interactions energy: -408.324
where: short stacking energy: -166.039
Base-Backbone interact. energy: -0.075
local terms energy: -151.938971
where:
bonds (distance) C4'-P energy: -25.684
bonds (distance) P-C4' energy: -28.050
flat angles C4'-P-C4' energy: -32.623
flat angles P-C4'-P energy: -19.372
tors. eta vs tors. theta energy: -46.210
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -559.444841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.444841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.615825 (E_RNA)
where:
Base-Base interactions energy: -402.178
where: short stacking energy: -158.679
Base-Backbone interact. energy: -0.002
local terms energy: -157.435979
where:
bonds (distance) C4'-P energy: -25.450
bonds (distance) P-C4' energy: -27.022
flat angles C4'-P-C4' energy: -35.111
flat angles P-C4'-P energy: -21.151
tors. eta vs tors. theta energy: -48.701
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: 4, replica: 7
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -551.835490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.835490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.193410 (E_RNA)
where:
Base-Base interactions energy: -391.706
where: short stacking energy: -159.307
Base-Backbone interact. energy: -0.531
local terms energy: -159.957032
where:
bonds (distance) C4'-P energy: -26.680
bonds (distance) P-C4' energy: -23.253
flat angles C4'-P-C4' energy: -34.318
flat angles P-C4'-P energy: -26.191
tors. eta vs tors. theta energy: -49.515
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: 5, replica: 4
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -550.673730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.673730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.823321 (E_RNA)
where:
Base-Base interactions energy: -397.850
where: short stacking energy: -154.865
Base-Backbone interact. energy: -0.041
local terms energy: -152.932501
where:
bonds (distance) C4'-P energy: -27.979
bonds (distance) P-C4' energy: -26.207
flat angles C4'-P-C4' energy: -29.439
flat angles P-C4'-P energy: -21.908
tors. eta vs tors. theta energy: -47.399
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: 6, replica: 3
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -528.580266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.580266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.781729 (E_RNA)
where:
Base-Base interactions energy: -384.606
where: short stacking energy: -150.188
Base-Backbone interact. energy: -0.041
local terms energy: -144.135049
where:
bonds (distance) C4'-P energy: -23.949
bonds (distance) P-C4' energy: -28.796
flat angles C4'-P-C4' energy: -22.909
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -46.683
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: 10
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -524.959882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.959882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.307240 (E_RNA)
where:
Base-Base interactions energy: -390.605
where: short stacking energy: -153.125
Base-Backbone interact. energy: -0.034
local terms energy: -134.946176
where:
bonds (distance) C4'-P energy: -18.620
bonds (distance) P-C4' energy: -22.274
flat angles C4'-P-C4' energy: -28.988
flat angles P-C4'-P energy: -20.267
tors. eta vs tors. theta energy: -44.798
Dist. restrs. and SS energy: 0.347 (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: 9
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -514.619276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.619276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.108213 (E_RNA)
where:
Base-Base interactions energy: -370.909
where: short stacking energy: -142.940
Base-Backbone interact. energy: -0.005
local terms energy: -144.194217
where:
bonds (distance) C4'-P energy: -28.641
bonds (distance) P-C4' energy: -24.262
flat angles C4'-P-C4' energy: -26.681
flat angles P-C4'-P energy: -23.334
tors. eta vs tors. theta energy: -41.277
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -514.876690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.876690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.770337 (E_RNA)
where:
Base-Base interactions energy: -370.636
where: short stacking energy: -146.784
Base-Backbone interact. energy: -0.414
local terms energy: -144.719769
where:
bonds (distance) C4'-P energy: -23.406
bonds (distance) P-C4' energy: -24.704
flat angles C4'-P-C4' energy: -23.562
flat angles P-C4'-P energy: -26.555
tors. eta vs tors. theta energy: -46.493
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -508.006004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.006004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.283187 (E_RNA)
where:
Base-Base interactions energy: -376.506
where: short stacking energy: -145.721
Base-Backbone interact. energy: -0.109
local terms energy: -132.715800
where:
bonds (distance) C4'-P energy: -20.046
bonds (distance) P-C4' energy: -23.657
flat angles C4'-P-C4' energy: -26.270
flat angles P-C4'-P energy: -16.944
tors. eta vs tors. theta energy: -45.799
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -570.393802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.393802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.637947 (E_RNA)
where:
Base-Base interactions energy: -409.732
where: short stacking energy: -165.467
Base-Backbone interact. energy: -0.027
local terms energy: -160.878944
where:
bonds (distance) C4'-P energy: -26.876
bonds (distance) P-C4' energy: -30.441
flat angles C4'-P-C4' energy: -35.841
flat angles P-C4'-P energy: -20.566
tors. eta vs tors. theta energy: -47.155
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -561.540733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.540733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.772668 (E_RNA)
where:
Base-Base interactions energy: -404.628
where: short stacking energy: -156.573
Base-Backbone interact. energy: -0.002
local terms energy: -159.553117
where:
bonds (distance) C4'-P energy: -19.205
bonds (distance) P-C4' energy: -31.153
flat angles C4'-P-C4' energy: -30.960
flat angles P-C4'-P energy: -28.374
tors. eta vs tors. theta energy: -49.860
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.410 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -561.121607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.121607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.689261 (E_RNA)
where:
Base-Base interactions energy: -395.734
where: short stacking energy: -159.184
Base-Backbone interact. energy: -0.003
local terms energy: -165.952207
where:
bonds (distance) C4'-P energy: -28.960
bonds (distance) P-C4' energy: -27.167
flat angles C4'-P-C4' energy: -34.706
flat angles P-C4'-P energy: -26.806
tors. eta vs tors. theta energy: -48.313
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -560.738695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.738695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.973333 (E_RNA)
where:
Base-Base interactions energy: -399.309
where: short stacking energy: -161.578
Base-Backbone interact. energy: -0.156
local terms energy: -161.549967
where:
bonds (distance) C4'-P energy: -28.433
bonds (distance) P-C4' energy: -27.801
flat angles C4'-P-C4' energy: -31.855
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -50.587
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -543.726187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.726187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.117392 (E_RNA)
where:
Base-Base interactions energy: -380.218
where: short stacking energy: -150.135
Base-Backbone interact. energy: -0.108
local terms energy: -163.791739
where:
bonds (distance) C4'-P energy: -25.921
bonds (distance) P-C4' energy: -31.074
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -26.041
tors. eta vs tors. theta energy: -48.101
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: 3
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -528.353075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.353075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.820050 (E_RNA)
where:
Base-Base interactions energy: -385.675
where: short stacking energy: -151.993
Base-Backbone interact. energy: -0.007
local terms energy: -143.137934
where:
bonds (distance) C4'-P energy: -26.387
bonds (distance) P-C4' energy: -19.200
flat angles C4'-P-C4' energy: -29.912
flat angles P-C4'-P energy: -20.967
tors. eta vs tors. theta energy: -46.672
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -539.858830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.858830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.138701 (E_RNA)
where:
Base-Base interactions energy: -389.130
where: short stacking energy: -156.354
Base-Backbone interact. energy: -0.004
local terms energy: -151.004922
where:
bonds (distance) C4'-P energy: -24.081
bonds (distance) P-C4' energy: -23.943
flat angles C4'-P-C4' energy: -29.820
flat angles P-C4'-P energy: -25.716
tors. eta vs tors. theta energy: -47.445
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -508.212916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.212916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.323724 (E_RNA)
where:
Base-Base interactions energy: -378.228
where: short stacking energy: -143.675
Base-Backbone interact. energy: -0.058
local terms energy: -131.946554
where:
bonds (distance) C4'-P energy: -18.178
bonds (distance) P-C4' energy: -28.088
flat angles C4'-P-C4' energy: -28.343
flat angles P-C4'-P energy: -12.416
tors. eta vs tors. theta energy: -44.921
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -526.032284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.032284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.485142 (E_RNA)
where:
Base-Base interactions energy: -380.207
where: short stacking energy: -149.871
Base-Backbone interact. energy: -0.083
local terms energy: -146.194743
where:
bonds (distance) C4'-P energy: -30.127
bonds (distance) P-C4' energy: -24.951
flat angles C4'-P-C4' energy: -23.382
flat angles P-C4'-P energy: -22.825
tors. eta vs tors. theta energy: -44.910
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: 10, replica: 5
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -505.857695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.857695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.991682 (E_RNA)
where:
Base-Base interactions energy: -362.447
where: short stacking energy: -138.204
Base-Backbone interact. energy: -0.018
local terms energy: -144.526676
where:
bonds (distance) C4'-P energy: -22.570
bonds (distance) P-C4' energy: -23.609
flat angles C4'-P-C4' energy: -35.480
flat angles P-C4'-P energy: -15.512
tors. eta vs tors. theta energy: -47.356
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -567.982806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.982806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.084224 (E_RNA)
where:
Base-Base interactions energy: -409.478
where: short stacking energy: -166.086
Base-Backbone interact. energy: -0.001
local terms energy: -158.727448
where:
bonds (distance) C4'-P energy: -27.322
bonds (distance) P-C4' energy: -28.567
flat angles C4'-P-C4' energy: -31.249
flat angles P-C4'-P energy: -22.800
tors. eta vs tors. theta energy: -48.789
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -581.480096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.480096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.683666 (E_RNA)
where:
Base-Base interactions energy: -416.305
where: short stacking energy: -166.672
Base-Backbone interact. energy: -0.184
local terms energy: -165.410020
where:
bonds (distance) C4'-P energy: -28.533
bonds (distance) P-C4' energy: -24.867
flat angles C4'-P-C4' energy: -35.643
flat angles P-C4'-P energy: -25.081
tors. eta vs tors. theta energy: -51.286
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -565.228431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.228431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.292455 (E_RNA)
where:
Base-Base interactions energy: -406.763
where: short stacking energy: -162.132
Base-Backbone interact. energy: -0.124
local terms energy: -158.405215
where:
bonds (distance) C4'-P energy: -22.680
bonds (distance) P-C4' energy: -32.492
flat angles C4'-P-C4' energy: -32.432
flat angles P-C4'-P energy: -24.389
tors. eta vs tors. theta energy: -46.413
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: 4, replica: 6
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -549.432686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.432686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.036698 (E_RNA)
where:
Base-Base interactions energy: -395.445
where: short stacking energy: -154.003
Base-Backbone interact. energy: -0.001
local terms energy: -154.591043
where:
bonds (distance) C4'-P energy: -22.879
bonds (distance) P-C4' energy: -25.352
flat angles C4'-P-C4' energy: -33.491
flat angles P-C4'-P energy: -23.049
tors. eta vs tors. theta energy: -49.820
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -539.433458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.433458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.616601 (E_RNA)
where:
Base-Base interactions energy: -395.829
where: short stacking energy: -157.672
Base-Backbone interact. energy: -0.066
local terms energy: -143.721921
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -21.757
flat angles C4'-P-C4' energy: -26.810
flat angles P-C4'-P energy: -20.053
tors. eta vs tors. theta energy: -48.453
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: 6, replica: 3
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -514.985945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.985945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.933469 (E_RNA)
where:
Base-Base interactions energy: -369.184
where: short stacking energy: -135.642
Base-Backbone interact. energy: -0.000
local terms energy: -146.749085
where:
bonds (distance) C4'-P energy: -30.448
bonds (distance) P-C4' energy: -21.835
flat angles C4'-P-C4' energy: -28.275
flat angles P-C4'-P energy: -22.002
tors. eta vs tors. theta energy: -44.189
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: 7, replica: 10
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -531.818063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.818063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.029746 (E_RNA)
where:
Base-Base interactions energy: -387.720
where: short stacking energy: -156.100
Base-Backbone interact. energy: -0.010
local terms energy: -144.299487
where:
bonds (distance) C4'-P energy: -23.259
bonds (distance) P-C4' energy: -21.756
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -49.856
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: 8
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -492.271442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.271442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.115888 (E_RNA)
where:
Base-Base interactions energy: -367.017
where: short stacking energy: -141.251
Base-Backbone interact. energy: -0.012
local terms energy: -126.086617
where:
bonds (distance) C4'-P energy: -19.215
bonds (distance) P-C4' energy: -21.437
flat angles C4'-P-C4' energy: -23.430
flat angles P-C4'-P energy: -14.839
tors. eta vs tors. theta energy: -47.167
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -508.439924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.439924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.545739 (E_RNA)
where:
Base-Base interactions energy: -385.078
where: short stacking energy: -146.826
Base-Backbone interact. energy: -0.024
local terms energy: -125.027830
where:
bonds (distance) C4'-P energy: -16.092
bonds (distance) P-C4' energy: -23.127
flat angles C4'-P-C4' energy: -23.727
flat angles P-C4'-P energy: -17.822
tors. eta vs tors. theta energy: -44.261
Dist. restrs. and SS energy: 1.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -513.539900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.539900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.832121 (E_RNA)
where:
Base-Base interactions energy: -372.983
where: short stacking energy: -141.138
Base-Backbone interact. energy: -0.045
local terms energy: -140.804202
where:
bonds (distance) C4'-P energy: -19.896
bonds (distance) P-C4' energy: -28.441
flat angles C4'-P-C4' energy: -25.840
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -47.199
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: 1, replica: 1
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -559.416880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.416880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.540267 (E_RNA)
where:
Base-Base interactions energy: -401.281
where: short stacking energy: -157.959
Base-Backbone interact. energy: -0.465
local terms energy: -157.793556
where:
bonds (distance) C4'-P energy: -27.954
bonds (distance) P-C4' energy: -30.591
flat angles C4'-P-C4' energy: -30.299
flat angles P-C4'-P energy: -22.445
tors. eta vs tors. theta energy: -46.504
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: 2, replica: 2
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -568.013721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.013721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.270502 (E_RNA)
where:
Base-Base interactions energy: -408.771
where: short stacking energy: -163.637
Base-Backbone interact. energy: -0.084
local terms energy: -159.415264
where:
bonds (distance) C4'-P energy: -28.045
bonds (distance) P-C4' energy: -27.125
flat angles C4'-P-C4' energy: -32.417
flat angles P-C4'-P energy: -23.358
tors. eta vs tors. theta energy: -48.470
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -564.043635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.043635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.367910 (E_RNA)
where:
Base-Base interactions energy: -412.919
where: short stacking energy: -167.582
Base-Backbone interact. energy: -0.127
local terms energy: -151.321976
where:
bonds (distance) C4'-P energy: -27.551
bonds (distance) P-C4' energy: -21.840
flat angles C4'-P-C4' energy: -26.562
flat angles P-C4'-P energy: -26.837
tors. eta vs tors. theta energy: -48.532
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -543.864951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.864951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.965252 (E_RNA)
where:
Base-Base interactions energy: -395.697
where: short stacking energy: -154.947
Base-Backbone interact. energy: -0.133
local terms energy: -148.134799
where:
bonds (distance) C4'-P energy: -21.456
bonds (distance) P-C4' energy: -26.612
flat angles C4'-P-C4' energy: -33.057
flat angles P-C4'-P energy: -21.436
tors. eta vs tors. theta energy: -45.574
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -556.041916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.041916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.200105 (E_RNA)
where:
Base-Base interactions energy: -399.949
where: short stacking energy: -160.822
Base-Backbone interact. energy: -0.001
local terms energy: -156.250378
where:
bonds (distance) C4'-P energy: -27.730
bonds (distance) P-C4' energy: -26.789
flat angles C4'-P-C4' energy: -31.725
flat angles P-C4'-P energy: -19.699
tors. eta vs tors. theta energy: -50.308
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: 6, replica: 3
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -519.150123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.150123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.573666 (E_RNA)
where:
Base-Base interactions energy: -383.540
where: short stacking energy: -152.955
Base-Backbone interact. energy: -0.168
local terms energy: -135.865943
where:
bonds (distance) C4'-P energy: -24.831
bonds (distance) P-C4' energy: -24.910
flat angles C4'-P-C4' energy: -21.582
flat angles P-C4'-P energy: -20.714
tors. eta vs tors. theta energy: -43.829
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -536.648924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.648924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.414578 (E_RNA)
where:
Base-Base interactions energy: -390.856
where: short stacking energy: -152.329
Base-Backbone interact. energy: -0.005
local terms energy: -146.553745
where:
bonds (distance) C4'-P energy: -23.030
bonds (distance) P-C4' energy: -23.055
flat angles C4'-P-C4' energy: -27.798
flat angles P-C4'-P energy: -23.238
tors. eta vs tors. theta energy: -49.433
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -516.679070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.679070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.820000 (E_RNA)
where:
Base-Base interactions energy: -377.616
where: short stacking energy: -148.500
Base-Backbone interact. energy: -0.001
local terms energy: -139.203380
where:
bonds (distance) C4'-P energy: -25.952
bonds (distance) P-C4' energy: -19.303
flat angles C4'-P-C4' energy: -26.227
flat angles P-C4'-P energy: -21.898
tors. eta vs tors. theta energy: -45.824
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: 9, replica: 8
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -500.565341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.565341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.616211 (E_RNA)
where:
Base-Base interactions energy: -351.277
where: short stacking energy: -138.227
Base-Backbone interact. energy: -0.003
local terms energy: -150.336487
where:
bonds (distance) C4'-P energy: -23.088
bonds (distance) P-C4' energy: -29.079
flat angles C4'-P-C4' energy: -33.024
flat angles P-C4'-P energy: -19.788
tors. eta vs tors. theta energy: -45.358
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -490.655969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.655969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.670424 (E_RNA)
where:
Base-Base interactions energy: -372.293
where: short stacking energy: -143.953
Base-Backbone interact. energy: -0.106
local terms energy: -119.271312
where:
bonds (distance) C4'-P energy: -17.018
bonds (distance) P-C4' energy: -20.542
flat angles C4'-P-C4' energy: -29.032
flat angles P-C4'-P energy: -10.034
tors. eta vs tors. theta energy: -42.646
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -578.741584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.741584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.029460 (E_RNA)
where:
Base-Base interactions energy: -414.729
where: short stacking energy: -168.642
Base-Backbone interact. energy: -0.492
local terms energy: -163.808214
where:
bonds (distance) C4'-P energy: -28.227
bonds (distance) P-C4' energy: -25.386
flat angles C4'-P-C4' energy: -31.890
flat angles P-C4'-P energy: -27.409
tors. eta vs tors. theta energy: -50.896
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: 1
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -560.092424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.092424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.573593 (E_RNA)
where:
Base-Base interactions energy: -404.305
where: short stacking energy: -162.303
Base-Backbone interact. energy: -0.061
local terms energy: -157.018999
where:
bonds (distance) C4'-P energy: -29.592
bonds (distance) P-C4' energy: -23.774
flat angles C4'-P-C4' energy: -28.959
flat angles P-C4'-P energy: -25.438
tors. eta vs tors. theta energy: -49.256
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -561.310686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.310686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.405411 (E_RNA)
where:
Base-Base interactions energy: -403.747
where: short stacking energy: -160.048
Base-Backbone interact. energy: -0.010
local terms energy: -157.648721
where:
bonds (distance) C4'-P energy: -25.159
bonds (distance) P-C4' energy: -28.966
flat angles C4'-P-C4' energy: -31.262
flat angles P-C4'-P energy: -19.742
tors. eta vs tors. theta energy: -52.520
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: 342
Temperature: 1.050000
Total energy: -565.013491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.013491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.100143 (E_RNA)
where:
Base-Base interactions energy: -404.808
where: short stacking energy: -160.455
Base-Backbone interact. energy: -0.122
local terms energy: -160.170568
where:
bonds (distance) C4'-P energy: -28.689
bonds (distance) P-C4' energy: -26.045
flat angles C4'-P-C4' energy: -34.259
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -48.896
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: 5, replica: 6
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -534.739538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.739538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.165150 (E_RNA)
where:
Base-Base interactions energy: -386.170
where: short stacking energy: -149.547
Base-Backbone interact. energy: -0.002
local terms energy: -148.993822
where:
bonds (distance) C4'-P energy: -29.894
bonds (distance) P-C4' energy: -29.426
flat angles C4'-P-C4' energy: -26.100
flat angles P-C4'-P energy: -17.699
tors. eta vs tors. theta energy: -45.875
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -535.661015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.661015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.742002 (E_RNA)
where:
Base-Base interactions energy: -379.856
where: short stacking energy: -149.544
Base-Backbone interact. energy: -0.004
local terms energy: -155.881325
where:
bonds (distance) C4'-P energy: -25.456
bonds (distance) P-C4' energy: -32.333
flat angles C4'-P-C4' energy: -28.647
flat angles P-C4'-P energy: -21.982
tors. eta vs tors. theta energy: -47.464
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: 7, replica: 10
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -522.498906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.498906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.641765 (E_RNA)
where:
Base-Base interactions energy: -378.081
where: short stacking energy: -143.376
Base-Backbone interact. energy: 0.343
local terms energy: -144.903574
where:
bonds (distance) C4'-P energy: -27.074
bonds (distance) P-C4' energy: -23.498
flat angles C4'-P-C4' energy: -29.522
flat angles P-C4'-P energy: -17.997
tors. eta vs tors. theta energy: -46.812
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: 8, replica: 5
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -491.285045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.285045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.026683 (E_RNA)
where:
Base-Base interactions energy: -366.580
where: short stacking energy: -144.222
Base-Backbone interact. energy: -0.001
local terms energy: -128.470628
where:
bonds (distance) C4'-P energy: -21.864
bonds (distance) P-C4' energy: -18.237
flat angles C4'-P-C4' energy: -27.310
flat angles P-C4'-P energy: -19.655
tors. eta vs tors. theta energy: -41.405
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.026 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -510.491890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.491890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.248798 (E_RNA)
where:
Base-Base interactions energy: -377.494
where: short stacking energy: -142.224
Base-Backbone interact. energy: -0.178
local terms energy: -134.584696
where:
bonds (distance) C4'-P energy: -24.340
bonds (distance) P-C4' energy: -21.409
flat angles C4'-P-C4' energy: -31.882
flat angles P-C4'-P energy: -13.568
tors. eta vs tors. theta energy: -43.385
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -517.865059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.865059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.518619 (E_RNA)
where:
Base-Base interactions energy: -375.029
where: short stacking energy: -147.538
Base-Backbone interact. energy: -0.005
local terms energy: -143.483807
where:
bonds (distance) C4'-P energy: -26.170
bonds (distance) P-C4' energy: -21.652
flat angles C4'-P-C4' energy: -29.160
flat angles P-C4'-P energy: -21.548
tors. eta vs tors. theta energy: -44.953
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -573.797292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.797292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.115958 (E_RNA)
where:
Base-Base interactions energy: -413.978
where: short stacking energy: -168.078
Base-Backbone interact. energy: -0.242
local terms energy: -159.895324
where:
bonds (distance) C4'-P energy: -23.747
bonds (distance) P-C4' energy: -28.486
flat angles C4'-P-C4' energy: -32.867
flat angles P-C4'-P energy: -24.834
tors. eta vs tors. theta energy: -49.961
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: 2, replica: 1
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -571.874059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.874059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.033781 (E_RNA)
where:
Base-Base interactions energy: -405.057
where: short stacking energy: -163.076
Base-Backbone interact. energy: -0.044
local terms energy: -167.285791
where:
bonds (distance) C4'-P energy: -30.134
bonds (distance) P-C4' energy: -27.591
flat angles C4'-P-C4' energy: -34.102
flat angles P-C4'-P energy: -25.735
tors. eta vs tors. theta energy: -49.723
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -561.180969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.180969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.396286 (E_RNA)
where:
Base-Base interactions energy: -401.288
where: short stacking energy: -159.663
Base-Backbone interact. energy: -0.240
local terms energy: -159.867569
where:
bonds (distance) C4'-P energy: -28.375
bonds (distance) P-C4' energy: -29.365
flat angles C4'-P-C4' energy: -28.638
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -50.413
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: 4, replica: 7
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -562.132872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.132872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.304554 (E_RNA)
where:
Base-Base interactions energy: -398.566
where: short stacking energy: -156.893
Base-Backbone interact. energy: -0.131
local terms energy: -163.607272
where:
bonds (distance) C4'-P energy: -30.226
bonds (distance) P-C4' energy: -24.557
flat angles C4'-P-C4' energy: -30.705
flat angles P-C4'-P energy: -26.005
tors. eta vs tors. theta energy: -52.114
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: 6
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -549.426012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.426012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.797409 (E_RNA)
where:
Base-Base interactions energy: -400.051
where: short stacking energy: -162.585
Base-Backbone interact. energy: -0.035
local terms energy: -149.711968
where:
bonds (distance) C4'-P energy: -24.818
bonds (distance) P-C4' energy: -29.400
flat angles C4'-P-C4' energy: -31.210
flat angles P-C4'-P energy: -16.457
tors. eta vs tors. theta energy: -47.827
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: 6, replica: 3
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -529.186733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.186733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.537300 (E_RNA)
where:
Base-Base interactions energy: -380.929
where: short stacking energy: -156.603
Base-Backbone interact. energy: -0.052
local terms energy: -148.555507
where:
bonds (distance) C4'-P energy: -19.031
bonds (distance) P-C4' energy: -30.766
flat angles C4'-P-C4' energy: -27.714
flat angles P-C4'-P energy: -20.160
tors. eta vs tors. theta energy: -50.885
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: 10
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -540.397369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.397369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.592150 (E_RNA)
where:
Base-Base interactions energy: -387.879
where: short stacking energy: -147.964
Base-Backbone interact. energy: -0.052
local terms energy: -152.660769
where:
bonds (distance) C4'-P energy: -25.011
bonds (distance) P-C4' energy: -24.603
flat angles C4'-P-C4' energy: -32.042
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -48.056
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: 343
Temperature: 1.250000
Total energy: -525.012720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.012720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.266893 (E_RNA)
where:
Base-Base interactions energy: -379.064
where: short stacking energy: -151.762
Base-Backbone interact. energy: -0.282
local terms energy: -148.592629
where:
bonds (distance) C4'-P energy: -22.067
bonds (distance) P-C4' energy: -25.165
flat angles C4'-P-C4' energy: -27.162
flat angles P-C4'-P energy: -23.920
tors. eta vs tors. theta energy: -50.280
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.672 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -491.788593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.788593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.679196 (E_RNA)
where:
Base-Base interactions energy: -366.272
where: short stacking energy: -138.378
Base-Backbone interact. energy: -0.100
local terms energy: -126.306472
where:
bonds (distance) C4'-P energy: -14.790
bonds (distance) P-C4' energy: -20.868
flat angles C4'-P-C4' energy: -29.492
flat angles P-C4'-P energy: -16.700
tors. eta vs tors. theta energy: -44.457
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: 10, replica: 8
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -495.704436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.704436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.536028 (E_RNA)
where:
Base-Base interactions energy: -369.489
where: short stacking energy: -138.227
Base-Backbone interact. energy: 0.299
local terms energy: -127.694715
where:
bonds (distance) C4'-P energy: -17.691
bonds (distance) P-C4' energy: -15.898
flat angles C4'-P-C4' energy: -24.841
flat angles P-C4'-P energy: -23.976
tors. eta vs tors. theta energy: -45.289
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -580.522138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.522138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.694917 (E_RNA)
where:
Base-Base interactions energy: -414.066
where: short stacking energy: -169.436
Base-Backbone interact. energy: -0.282
local terms energy: -166.347168
where:
bonds (distance) C4'-P energy: -32.639
bonds (distance) P-C4' energy: -28.182
flat angles C4'-P-C4' energy: -35.130
flat angles P-C4'-P energy: -22.690
tors. eta vs tors. theta energy: -47.706
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -575.033396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.033396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.111320 (E_RNA)
where:
Base-Base interactions energy: -412.528
where: short stacking energy: -164.528
Base-Backbone interact. energy: -0.002
local terms energy: -162.581398
where:
bonds (distance) C4'-P energy: -28.479
bonds (distance) P-C4' energy: -27.669
flat angles C4'-P-C4' energy: -30.784
flat angles P-C4'-P energy: -24.279
tors. eta vs tors. theta energy: -51.372
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: 3, replica: 7
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -560.476093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.476093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.096444 (E_RNA)
where:
Base-Base interactions energy: -400.760
where: short stacking energy: -166.400
Base-Backbone interact. energy: -0.064
local terms energy: -161.065679
where:
bonds (distance) C4'-P energy: -23.722
bonds (distance) P-C4' energy: -27.734
flat angles C4'-P-C4' energy: -34.504
flat angles P-C4'-P energy: -26.522
tors. eta vs tors. theta energy: -48.583
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -546.028177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.028177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.101961 (E_RNA)
where:
Base-Base interactions energy: -393.619
where: short stacking energy: -153.956
Base-Backbone interact. energy: -0.239
local terms energy: -152.244122
where:
bonds (distance) C4'-P energy: -21.638
bonds (distance) P-C4' energy: -29.435
flat angles C4'-P-C4' energy: -32.131
flat angles P-C4'-P energy: -22.233
tors. eta vs tors. theta energy: -46.807
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: 5, replica: 3
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -532.803830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.803830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.168997 (E_RNA)
where:
Base-Base interactions energy: -392.757
where: short stacking energy: -159.654
Base-Backbone interact. energy: -0.883
local terms energy: -139.528668
where:
bonds (distance) C4'-P energy: -19.428
bonds (distance) P-C4' energy: -27.537
flat angles C4'-P-C4' energy: -25.401
flat angles P-C4'-P energy: -19.678
tors. eta vs tors. theta energy: -47.485
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -531.701733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.701733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.721150 (E_RNA)
where:
Base-Base interactions energy: -391.629
where: short stacking energy: -154.312
Base-Backbone interact. energy: -0.057
local terms energy: -141.034806
where:
bonds (distance) C4'-P energy: -23.229
bonds (distance) P-C4' energy: -21.847
flat angles C4'-P-C4' energy: -26.495
flat angles P-C4'-P energy: -21.792
tors. eta vs tors. theta energy: -47.671
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -534.696644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.696644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.915111 (E_RNA)
where:
Base-Base interactions energy: -383.346
where: short stacking energy: -153.207
Base-Backbone interact. energy: -0.042
local terms energy: -151.526791
where:
bonds (distance) C4'-P energy: -23.728
bonds (distance) P-C4' energy: -16.612
flat angles C4'-P-C4' energy: -35.405
flat angles P-C4'-P energy: -26.507
tors. eta vs tors. theta energy: -49.275
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -522.680350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.680350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.119608 (E_RNA)
where:
Base-Base interactions energy: -371.059
where: short stacking energy: -141.032
Base-Backbone interact. energy: -1.006
local terms energy: -151.055069
where:
bonds (distance) C4'-P energy: -28.421
bonds (distance) P-C4' energy: -22.422
flat angles C4'-P-C4' energy: -30.763
flat angles P-C4'-P energy: -23.454
tors. eta vs tors. theta energy: -45.995
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -492.996256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.996256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.278370 (E_RNA)
where:
Base-Base interactions energy: -354.156
where: short stacking energy: -132.756
Base-Backbone interact. energy: -0.162
local terms energy: -139.474779
where:
bonds (distance) C4'-P energy: -17.943
bonds (distance) P-C4' energy: -27.399
flat angles C4'-P-C4' energy: -24.130
flat angles P-C4'-P energy: -24.748
tors. eta vs tors. theta energy: -45.255
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -475.410363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.410363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.307293 (E_RNA)
where:
Base-Base interactions energy: -366.150
where: short stacking energy: -137.374
Base-Backbone interact. energy: -0.308
local terms energy: -109.849810
where:
bonds (distance) C4'-P energy: -18.911
bonds (distance) P-C4' energy: -12.082
flat angles C4'-P-C4' energy: -21.809
flat angles P-C4'-P energy: -18.480
tors. eta vs tors. theta energy: -38.567
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: 1
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -569.172607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.172607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.604046 (E_RNA)
where:
Base-Base interactions energy: -403.731
where: short stacking energy: -158.579
Base-Backbone interact. energy: -0.256
local terms energy: -166.826683
where:
bonds (distance) C4'-P energy: -26.986
bonds (distance) P-C4' energy: -27.740
flat angles C4'-P-C4' energy: -35.256
flat angles P-C4'-P energy: -26.505
tors. eta vs tors. theta energy: -50.341
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -562.579258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.579258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.213061 (E_RNA)
where:
Base-Base interactions energy: -402.426
where: short stacking energy: -158.899
Base-Backbone interact. energy: -0.477
local terms energy: -160.309455
where:
bonds (distance) C4'-P energy: -30.295
bonds (distance) P-C4' energy: -32.943
flat angles C4'-P-C4' energy: -27.742
flat angles P-C4'-P energy: -22.226
tors. eta vs tors. theta energy: -47.103
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: 3, replica: 2
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -554.358240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.358240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.472396 (E_RNA)
where:
Base-Base interactions energy: -398.761
where: short stacking energy: -153.547
Base-Backbone interact. energy: -0.001
local terms energy: -155.906607
where:
bonds (distance) C4'-P energy: -20.837
bonds (distance) P-C4' energy: -32.254
flat angles C4'-P-C4' energy: -31.253
flat angles P-C4'-P energy: -22.169
tors. eta vs tors. theta energy: -49.394
Dist. restrs. and SS energy: 0.114 (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: 3
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -544.371238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.371238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.618652 (E_RNA)
where:
Base-Base interactions energy: -395.181
where: short stacking energy: -153.902
Base-Backbone interact. energy: -0.002
local terms energy: -149.435909
where:
bonds (distance) C4'-P energy: -24.914
bonds (distance) P-C4' energy: -25.508
flat angles C4'-P-C4' energy: -30.520
flat angles P-C4'-P energy: -22.121
tors. eta vs tors. theta energy: -46.373
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: 4
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -547.602614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.602614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.866766 (E_RNA)
where:
Base-Base interactions energy: -395.105
where: short stacking energy: -156.399
Base-Backbone interact. energy: -0.043
local terms energy: -152.718663
where:
bonds (distance) C4'-P energy: -24.823
bonds (distance) P-C4' energy: -26.216
flat angles C4'-P-C4' energy: -26.831
flat angles P-C4'-P energy: -25.102
tors. eta vs tors. theta energy: -49.746
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: 9
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -520.690504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.690504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.981783 (E_RNA)
where:
Base-Base interactions energy: -386.225
where: short stacking energy: -149.438
Base-Backbone interact. energy: -0.007
local terms energy: -134.749808
where:
bonds (distance) C4'-P energy: -17.203
bonds (distance) P-C4' energy: -25.820
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -18.709
tors. eta vs tors. theta energy: -42.339
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: 6
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -519.431349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.431349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.000295 (E_RNA)
where:
Base-Base interactions energy: -372.523
where: short stacking energy: -146.949
Base-Backbone interact. energy: 0.727
local terms energy: -148.204879
where:
bonds (distance) C4'-P energy: -23.255
bonds (distance) P-C4' energy: -25.904
flat angles C4'-P-C4' energy: -30.317
flat angles P-C4'-P energy: -21.502
tors. eta vs tors. theta energy: -47.227
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -516.255483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.255483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.776959 (E_RNA)
where:
Base-Base interactions energy: -376.997
where: short stacking energy: -149.982
Base-Backbone interact. energy: -0.429
local terms energy: -139.350706
where:
bonds (distance) C4'-P energy: -21.623
bonds (distance) P-C4' energy: -24.285
flat angles C4'-P-C4' energy: -32.340
flat angles P-C4'-P energy: -17.446
tors. eta vs tors. theta energy: -43.656
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: 9, replica: 8
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -500.317443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.317443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.253412 (E_RNA)
where:
Base-Base interactions energy: -359.211
where: short stacking energy: -136.543
Base-Backbone interact. energy: -0.268
local terms energy: -141.774193
where:
bonds (distance) C4'-P energy: -29.534
bonds (distance) P-C4' energy: -24.811
flat angles C4'-P-C4' energy: -23.757
flat angles P-C4'-P energy: -19.538
tors. eta vs tors. theta energy: -44.135
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -492.390838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.390838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.723683 (E_RNA)
where:
Base-Base interactions energy: -359.686
where: short stacking energy: -136.340
Base-Backbone interact. energy: -0.225
local terms energy: -135.281219
where:
bonds (distance) C4'-P energy: -23.251
bonds (distance) P-C4' energy: -26.847
flat angles C4'-P-C4' energy: -25.150
flat angles P-C4'-P energy: -18.757
tors. eta vs tors. theta energy: -41.276
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -583.028442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.028442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.188965 (E_RNA)
where:
Base-Base interactions energy: -418.173
where: short stacking energy: -170.221
Base-Backbone interact. energy: -0.006
local terms energy: -165.297205
where:
bonds (distance) C4'-P energy: -29.287
bonds (distance) P-C4' energy: -29.397
flat angles C4'-P-C4' energy: -34.755
flat angles P-C4'-P energy: -23.287
tors. eta vs tors. theta energy: -48.571
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -567.289843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.289843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.377562 (E_RNA)
where:
Base-Base interactions energy: -410.416
where: short stacking energy: -162.031
Base-Backbone interact. energy: -0.281
local terms energy: -157.334718
where:
bonds (distance) C4'-P energy: -25.679
bonds (distance) P-C4' energy: -25.373
flat angles C4'-P-C4' energy: -34.029
flat angles P-C4'-P energy: -24.402
tors. eta vs tors. theta energy: -47.851
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -555.975007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.975007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.638292 (E_RNA)
where:
Base-Base interactions energy: -395.873
where: short stacking energy: -160.178
Base-Backbone interact. energy: -0.046
local terms energy: -161.514518
where:
bonds (distance) C4'-P energy: -33.014
bonds (distance) P-C4' energy: -29.346
flat angles C4'-P-C4' energy: -27.950
flat angles P-C4'-P energy: -23.064
tors. eta vs tors. theta energy: -48.141
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -545.426755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.426755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.975620 (E_RNA)
where:
Base-Base interactions energy: -395.837
where: short stacking energy: -163.574
Base-Backbone interact. energy: -0.001
local terms energy: -150.136889
where:
bonds (distance) C4'-P energy: -25.194
bonds (distance) P-C4' energy: -25.357
flat angles C4'-P-C4' energy: -28.645
flat angles P-C4'-P energy: -19.438
tors. eta vs tors. theta energy: -51.503
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -541.517855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.517855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.016469 (E_RNA)
where:
Base-Base interactions energy: -387.290
where: short stacking energy: -157.948
Base-Backbone interact. energy: -0.224
local terms energy: -154.501959
where:
bonds (distance) C4'-P energy: -23.420
bonds (distance) P-C4' energy: -29.081
flat angles C4'-P-C4' energy: -31.081
flat angles P-C4'-P energy: -22.628
tors. eta vs tors. theta energy: -48.292
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -545.757148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.757148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.197059 (E_RNA)
where:
Base-Base interactions energy: -387.048
where: short stacking energy: -153.573
Base-Backbone interact. energy: -0.001
local terms energy: -159.147811
where:
bonds (distance) C4'-P energy: -32.570
bonds (distance) P-C4' energy: -29.824
flat angles C4'-P-C4' energy: -28.467
flat angles P-C4'-P energy: -20.510
tors. eta vs tors. theta energy: -47.778
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: 10
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -517.633515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.633515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.770801 (E_RNA)
where:
Base-Base interactions energy: -383.326
where: short stacking energy: -147.658
Base-Backbone interact. energy: 1.917
local terms energy: -137.361670
where:
bonds (distance) C4'-P energy: -26.788
bonds (distance) P-C4' energy: -28.617
flat angles C4'-P-C4' energy: -22.148
flat angles P-C4'-P energy: -16.476
tors. eta vs tors. theta energy: -43.334
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -503.478050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.478050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.018964 (E_RNA)
where:
Base-Base interactions energy: -368.412
where: short stacking energy: -141.358
Base-Backbone interact. energy: -0.371
local terms energy: -135.235857
where:
bonds (distance) C4'-P energy: -22.826
bonds (distance) P-C4' energy: -21.099
flat angles C4'-P-C4' energy: -27.907
flat angles P-C4'-P energy: -21.344
tors. eta vs tors. theta energy: -42.059
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: 5
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -512.697554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.697554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.338449 (E_RNA)
where:
Base-Base interactions energy: -377.365
where: short stacking energy: -146.269
Base-Backbone interact. energy: -0.339
local terms energy: -135.633850
where:
bonds (distance) C4'-P energy: -17.405
bonds (distance) P-C4' energy: -23.225
flat angles C4'-P-C4' energy: -27.558
flat angles P-C4'-P energy: -22.609
tors. eta vs tors. theta energy: -44.837
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -482.308208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.308208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.832387 (E_RNA)
where:
Base-Base interactions energy: -341.875
where: short stacking energy: -129.350
Base-Backbone interact. energy: -0.624
local terms energy: -140.333179
where:
bonds (distance) C4'-P energy: -24.024
bonds (distance) P-C4' energy: -27.295
flat angles C4'-P-C4' energy: -25.163
flat angles P-C4'-P energy: -20.709
tors. eta vs tors. theta energy: -43.141
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: 1, replica: 7
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -573.168735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.168735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.307982 (E_RNA)
where:
Base-Base interactions energy: -409.072
where: short stacking energy: -163.065
Base-Backbone interact. energy: -0.041
local terms energy: -164.194894
where:
bonds (distance) C4'-P energy: -31.429
bonds (distance) P-C4' energy: -28.833
flat angles C4'-P-C4' energy: -31.570
flat angles P-C4'-P energy: -23.925
tors. eta vs tors. theta energy: -48.439
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: 2
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -562.871096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.871096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.313305 (E_RNA)
where:
Base-Base interactions energy: -398.205
where: short stacking energy: -160.540
Base-Backbone interact. energy: -0.226
local terms energy: -165.582090
where:
bonds (distance) C4'-P energy: -29.424
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -30.594
flat angles P-C4'-P energy: -26.452
tors. eta vs tors. theta energy: -48.789
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -554.177992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.177992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.615413 (E_RNA)
where:
Base-Base interactions energy: -401.063
where: short stacking energy: -151.984
Base-Backbone interact. energy: 0.584
local terms energy: -154.136334
where:
bonds (distance) C4'-P energy: -24.458
bonds (distance) P-C4' energy: -31.624
flat angles C4'-P-C4' energy: -28.445
flat angles P-C4'-P energy: -25.762
tors. eta vs tors. theta energy: -43.848
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -556.194710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.194710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.628045 (E_RNA)
where:
Base-Base interactions energy: -395.271
where: short stacking energy: -159.807
Base-Backbone interact. energy: 0.178
local terms energy: -161.535313
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -32.972
flat angles C4'-P-C4' energy: -32.805
flat angles P-C4'-P energy: -24.350
tors. eta vs tors. theta energy: -50.020
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: 5, replica: 3
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -538.351007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.351007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.455146 (E_RNA)
where:
Base-Base interactions energy: -394.884
where: short stacking energy: -153.060
Base-Backbone interact. energy: -0.090
local terms energy: -143.481657
where:
bonds (distance) C4'-P energy: -25.831
bonds (distance) P-C4' energy: -29.100
flat angles C4'-P-C4' energy: -23.904
flat angles P-C4'-P energy: -20.792
tors. eta vs tors. theta energy: -43.855
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: 6, replica: 4
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -528.958336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.958336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.394300 (E_RNA)
where:
Base-Base interactions energy: -377.315
where: short stacking energy: -147.257
Base-Backbone interact. energy: -0.139
local terms energy: -151.939742
where:
bonds (distance) C4'-P energy: -22.916
bonds (distance) P-C4' energy: -25.158
flat angles C4'-P-C4' energy: -33.181
flat angles P-C4'-P energy: -21.324
tors. eta vs tors. theta energy: -49.361
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: 10
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -539.505364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.505364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.773316 (E_RNA)
where:
Base-Base interactions energy: -394.152
where: short stacking energy: -160.484
Base-Backbone interact. energy: -0.003
local terms energy: -145.618215
where:
bonds (distance) C4'-P energy: -22.233
bonds (distance) P-C4' energy: -22.627
flat angles C4'-P-C4' energy: -31.395
flat angles P-C4'-P energy: -22.130
tors. eta vs tors. theta energy: -47.233
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -516.568939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.568939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.035067 (E_RNA)
where:
Base-Base interactions energy: -381.162
where: short stacking energy: -149.724
Base-Backbone interact. energy: -0.008
local terms energy: -135.865198
where:
bonds (distance) C4'-P energy: -14.783
bonds (distance) P-C4' energy: -27.740
flat angles C4'-P-C4' energy: -28.111
flat angles P-C4'-P energy: -20.276
tors. eta vs tors. theta energy: -44.955
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: 5
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -522.560469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.560469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.746674 (E_RNA)
where:
Base-Base interactions energy: -382.717
where: short stacking energy: -148.411
Base-Backbone interact. energy: -0.019
local terms energy: -140.010598
where:
bonds (distance) C4'-P energy: -20.923
bonds (distance) P-C4' energy: -28.036
flat angles C4'-P-C4' energy: -25.514
flat angles P-C4'-P energy: -18.051
tors. eta vs tors. theta energy: -47.487
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: 10, replica: 8
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -487.783403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.783403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.193366 (E_RNA)
where:
Base-Base interactions energy: -356.878
where: short stacking energy: -133.852
Base-Backbone interact. energy: -0.010
local terms energy: -132.305478
where:
bonds (distance) C4'-P energy: -14.905
bonds (distance) P-C4' energy: -24.100
flat angles C4'-P-C4' energy: -26.478
flat angles P-C4'-P energy: -19.222
tors. eta vs tors. theta energy: -47.600
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -564.270004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.270004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.672662 (E_RNA)
where:
Base-Base interactions energy: -409.839
where: short stacking energy: -163.602
Base-Backbone interact. energy: -0.008
local terms energy: -154.826085
where:
bonds (distance) C4'-P energy: -24.520
bonds (distance) P-C4' energy: -29.331
flat angles C4'-P-C4' energy: -29.541
flat angles P-C4'-P energy: -21.095
tors. eta vs tors. theta energy: -50.339
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -575.230801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.230801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.551023 (E_RNA)
where:
Base-Base interactions energy: -408.863
where: short stacking energy: -164.965
Base-Backbone interact. energy: -0.023
local terms energy: -166.665041
where:
bonds (distance) C4'-P energy: -30.101
bonds (distance) P-C4' energy: -30.353
flat angles C4'-P-C4' energy: -31.375
flat angles P-C4'-P energy: -22.415
tors. eta vs tors. theta energy: -52.420
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: 3, replica: 9
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -562.512382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.512382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.694584 (E_RNA)
where:
Base-Base interactions energy: -409.482
where: short stacking energy: -163.718
Base-Backbone interact. energy: -0.046
local terms energy: -153.166404
where:
bonds (distance) C4'-P energy: -20.858
bonds (distance) P-C4' energy: -32.465
flat angles C4'-P-C4' energy: -32.042
flat angles P-C4'-P energy: -20.360
tors. eta vs tors. theta energy: -47.442
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: 1
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -548.682927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.682927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.128059 (E_RNA)
where:
Base-Base interactions energy: -395.432
where: short stacking energy: -161.302
Base-Backbone interact. energy: -0.001
local terms energy: -153.695000
where:
bonds (distance) C4'-P energy: -24.125
bonds (distance) P-C4' energy: -24.910
flat angles C4'-P-C4' energy: -30.849
flat angles P-C4'-P energy: -25.751
tors. eta vs tors. theta energy: -48.060
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -527.574051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.574051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.115938 (E_RNA)
where:
Base-Base interactions energy: -385.915
where: short stacking energy: -154.092
Base-Backbone interact. energy: -0.040
local terms energy: -142.161815
where:
bonds (distance) C4'-P energy: -27.146
bonds (distance) P-C4' energy: -20.994
flat angles C4'-P-C4' energy: -31.445
flat angles P-C4'-P energy: -18.995
tors. eta vs tors. theta energy: -43.582
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: 4
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -537.604457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.604457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.243644 (E_RNA)
where:
Base-Base interactions energy: -382.625
where: short stacking energy: -150.670
Base-Backbone interact. energy: -0.019
local terms energy: -155.600641
where:
bonds (distance) C4'-P energy: -27.836
bonds (distance) P-C4' energy: -28.168
flat angles C4'-P-C4' energy: -29.499
flat angles P-C4'-P energy: -23.382
tors. eta vs tors. theta energy: -46.716
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: 348
Temperature: 1.200000
Total energy: -520.680499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.680499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.047369 (E_RNA)
where:
Base-Base interactions energy: -376.822
where: short stacking energy: -145.693
Base-Backbone interact. energy: -0.005
local terms energy: -144.220158
where:
bonds (distance) C4'-P energy: -25.965
bonds (distance) P-C4' energy: -20.299
flat angles C4'-P-C4' energy: -29.043
flat angles P-C4'-P energy: -23.324
tors. eta vs tors. theta energy: -45.589
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: 8, replica: 10
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -524.118446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.118446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.756482 (E_RNA)
where:
Base-Base interactions energy: -388.778
where: short stacking energy: -150.332
Base-Backbone interact. energy: -0.032
local terms energy: -135.946238
where:
bonds (distance) C4'-P energy: -17.984
bonds (distance) P-C4' energy: -29.478
flat angles C4'-P-C4' energy: -26.707
flat angles P-C4'-P energy: -16.565
tors. eta vs tors. theta energy: -45.212
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -514.025150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.025150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.486827 (E_RNA)
where:
Base-Base interactions energy: -373.951
where: short stacking energy: -150.803
Base-Backbone interact. energy: -0.135
local terms energy: -140.400879
where:
bonds (distance) C4'-P energy: -20.671
bonds (distance) P-C4' energy: -30.929
flat angles C4'-P-C4' energy: -25.852
flat angles P-C4'-P energy: -16.066
tors. eta vs tors. theta energy: -46.883
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -488.694256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.694256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.971219 (E_RNA)
where:
Base-Base interactions energy: -369.113
where: short stacking energy: -146.721
Base-Backbone interact. energy: 0.022
local terms energy: -120.880388
where:
bonds (distance) C4'-P energy: -17.480
bonds (distance) P-C4' energy: -19.605
flat angles C4'-P-C4' energy: -26.897
flat angles P-C4'-P energy: -10.787
tors. eta vs tors. theta energy: -46.111
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -570.802728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.802728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.871601 (E_RNA)
where:
Base-Base interactions energy: -416.239
where: short stacking energy: -168.405
Base-Backbone interact. energy: -0.654
local terms energy: -154.367504
where:
bonds (distance) C4'-P energy: -27.154
bonds (distance) P-C4' energy: -27.831
flat angles C4'-P-C4' energy: -25.766
flat angles P-C4'-P energy: -22.714
tors. eta vs tors. theta energy: -50.902
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -566.816310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.816310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.816783 (E_RNA)
where:
Base-Base interactions energy: -412.233
where: short stacking energy: -165.354
Base-Backbone interact. energy: -0.006
local terms energy: -155.577373
where:
bonds (distance) C4'-P energy: -22.913
bonds (distance) P-C4' energy: -24.535
flat angles C4'-P-C4' energy: -33.611
flat angles P-C4'-P energy: -24.416
tors. eta vs tors. theta energy: -50.103
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -550.374039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.374039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.551115 (E_RNA)
where:
Base-Base interactions energy: -397.417
where: short stacking energy: -158.514
Base-Backbone interact. energy: -0.002
local terms energy: -153.162928
where:
bonds (distance) C4'-P energy: -27.871
bonds (distance) P-C4' energy: -25.948
flat angles C4'-P-C4' energy: -33.634
flat angles P-C4'-P energy: -19.577
tors. eta vs tors. theta energy: -46.134
Dist. restrs. and SS energy: 0.177 (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: 3
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -550.462808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.462808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.868582 (E_RNA)
where:
Base-Base interactions energy: -396.498
where: short stacking energy: -155.476
Base-Backbone interact. energy: -0.001
local terms energy: -154.370081
where:
bonds (distance) C4'-P energy: -23.226
bonds (distance) P-C4' energy: -28.127
flat angles C4'-P-C4' energy: -34.221
flat angles P-C4'-P energy: -21.182
tors. eta vs tors. theta energy: -47.614
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -525.647177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.647177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.775248 (E_RNA)
where:
Base-Base interactions energy: -384.678
where: short stacking energy: -146.589
Base-Backbone interact. energy: -0.168
local terms energy: -140.928672
where:
bonds (distance) C4'-P energy: -18.547
bonds (distance) P-C4' energy: -18.418
flat angles C4'-P-C4' energy: -33.079
flat angles P-C4'-P energy: -22.712
tors. eta vs tors. theta energy: -48.172
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: 6
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -533.071922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.071922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.791460 (E_RNA)
where:
Base-Base interactions energy: -380.290
where: short stacking energy: -150.177
Base-Backbone interact. energy: -0.217
local terms energy: -153.284485
where:
bonds (distance) C4'-P energy: -28.890
bonds (distance) P-C4' energy: -27.311
flat angles C4'-P-C4' energy: -28.428
flat angles P-C4'-P energy: -22.774
tors. eta vs tors. theta energy: -45.880
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -528.734710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.734710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.336017 (E_RNA)
where:
Base-Base interactions energy: -376.081
where: short stacking energy: -151.272
Base-Backbone interact. energy: -0.035
local terms energy: -153.220395
where:
bonds (distance) C4'-P energy: -23.887
bonds (distance) P-C4' energy: -30.870
flat angles C4'-P-C4' energy: -28.012
flat angles P-C4'-P energy: -23.876
tors. eta vs tors. theta energy: -46.575
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -506.242886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.242886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.095386 (E_RNA)
where:
Base-Base interactions energy: -365.623
where: short stacking energy: -141.640
Base-Backbone interact. energy: -0.009
local terms energy: -141.463878
where:
bonds (distance) C4'-P energy: -22.620
bonds (distance) P-C4' energy: -25.137
flat angles C4'-P-C4' energy: -26.306
flat angles P-C4'-P energy: -21.819
tors. eta vs tors. theta energy: -45.582
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: 10
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -526.082457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.082457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.550190 (E_RNA)
where:
Base-Base interactions energy: -382.801
where: short stacking energy: -147.387
Base-Backbone interact. energy: -0.002
local terms energy: -143.748019
where:
bonds (distance) C4'-P energy: -27.854
bonds (distance) P-C4' energy: -16.312
flat angles C4'-P-C4' energy: -30.128
flat angles P-C4'-P energy: -20.456
tors. eta vs tors. theta energy: -48.999
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: 10, replica: 8
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -508.353343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.353343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.533133 (E_RNA)
where:
Base-Base interactions energy: -370.773
where: short stacking energy: -146.372
Base-Backbone interact. energy: -0.141
local terms energy: -137.619339
where:
bonds (distance) C4'-P energy: -21.844
bonds (distance) P-C4' energy: -26.127
flat angles C4'-P-C4' energy: -27.329
flat angles P-C4'-P energy: -19.307
tors. eta vs tors. theta energy: -43.011
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: 1, replica: 2
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -569.475013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.475013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.859192 (E_RNA)
where:
Base-Base interactions energy: -403.936
where: short stacking energy: -165.177
Base-Backbone interact. energy: -0.158
local terms energy: -166.112290
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -31.368
flat angles C4'-P-C4' energy: -29.697
flat angles P-C4'-P energy: -26.685
tors. eta vs tors. theta energy: -48.574
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -563.672517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.672517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.829315 (E_RNA)
where:
Base-Base interactions energy: -403.309
where: short stacking energy: -157.064
Base-Backbone interact. energy: -0.016
local terms energy: -160.504637
where:
bonds (distance) C4'-P energy: -25.142
bonds (distance) P-C4' energy: -32.912
flat angles C4'-P-C4' energy: -29.762
flat angles P-C4'-P energy: -23.433
tors. eta vs tors. theta energy: -49.256
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: 350
Temperature: 1.000000
Total energy: -566.033493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.033493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.229649 (E_RNA)
where:
Base-Base interactions energy: -405.936
where: short stacking energy: -163.630
Base-Backbone interact. energy: -0.710
local terms energy: -159.584143
where:
bonds (distance) C4'-P energy: -29.366
bonds (distance) P-C4' energy: -24.550
flat angles C4'-P-C4' energy: -35.282
flat angles P-C4'-P energy: -21.024
tors. eta vs tors. theta energy: -49.362
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: 4, replica: 9
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -535.996188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.996188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.236595 (E_RNA)
where:
Base-Base interactions energy: -391.599
where: short stacking energy: -151.591
Base-Backbone interact. energy: -0.004
local terms energy: -144.633263
where:
bonds (distance) C4'-P energy: -20.043
bonds (distance) P-C4' energy: -25.380
flat angles C4'-P-C4' energy: -31.796
flat angles P-C4'-P energy: -19.576
tors. eta vs tors. theta energy: -47.839
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: 1
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -545.213087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.213087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.261379 (E_RNA)
where:
Base-Base interactions energy: -394.095
where: short stacking energy: -158.205
Base-Backbone interact. energy: -0.009
local terms energy: -151.157864
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -24.760
flat angles C4'-P-C4' energy: -29.245
flat angles P-C4'-P energy: -22.833
tors. eta vs tors. theta energy: -47.249
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: 350
Temperature: 1.150000
Total energy: -536.578839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.578839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.915985 (E_RNA)
where:
Base-Base interactions energy: -378.611
where: short stacking energy: -149.760
Base-Backbone interact. energy: -0.003
local terms energy: -158.380210
where:
bonds (distance) C4'-P energy: -31.240
bonds (distance) P-C4' energy: -24.481
flat angles C4'-P-C4' energy: -31.373
flat angles P-C4'-P energy: -25.004
tors. eta vs tors. theta energy: -46.283
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -530.962514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.962514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.102849 (E_RNA)
where:
Base-Base interactions energy: -383.846
where: short stacking energy: -151.915
Base-Backbone interact. energy: -0.088
local terms energy: -147.168832
where:
bonds (distance) C4'-P energy: -19.442
bonds (distance) P-C4' energy: -26.241
flat angles C4'-P-C4' energy: -31.709
flat angles P-C4'-P energy: -24.920
tors. eta vs tors. theta energy: -44.856
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -512.762317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.762317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.129468 (E_RNA)
where:
Base-Base interactions energy: -378.304
where: short stacking energy: -150.165
Base-Backbone interact. energy: -0.211
local terms energy: -134.614048
where:
bonds (distance) C4'-P energy: -22.596
bonds (distance) P-C4' energy: -16.083
flat angles C4'-P-C4' energy: -30.900
flat angles P-C4'-P energy: -19.731
tors. eta vs tors. theta energy: -45.304
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -515.692582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.692582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.121550 (E_RNA)
where:
Base-Base interactions energy: -383.965
where: short stacking energy: -148.176
Base-Backbone interact. energy: -0.241
local terms energy: -131.915996
where:
bonds (distance) C4'-P energy: -18.148
bonds (distance) P-C4' energy: -15.880
flat angles C4'-P-C4' energy: -27.137
flat angles P-C4'-P energy: -24.753
tors. eta vs tors. theta energy: -45.998
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: 8
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -517.629518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.629518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.371163 (E_RNA)
where:
Base-Base interactions energy: -378.727
where: short stacking energy: -140.829
Base-Backbone interact. energy: -0.070
local terms energy: -139.574506
where:
bonds (distance) C4'-P energy: -25.306
bonds (distance) P-C4' energy: -18.701
flat angles C4'-P-C4' energy: -27.001
flat angles P-C4'-P energy: -21.885
tors. eta vs tors. theta energy: -46.682
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: 1, replica: 2
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -579.555853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.555853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.693489 (E_RNA)
where:
Base-Base interactions energy: -416.147
where: short stacking energy: -166.054
Base-Backbone interact. energy: -0.004
local terms energy: -163.542660
where:
bonds (distance) C4'-P energy: -27.882
bonds (distance) P-C4' energy: -32.360
flat angles C4'-P-C4' energy: -28.339
flat angles P-C4'-P energy: -23.106
tors. eta vs tors. theta energy: -51.855
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: 3
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -561.790329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.790329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.194279 (E_RNA)
where:
Base-Base interactions energy: -407.916
where: short stacking energy: -164.327
Base-Backbone interact. energy: -0.152
local terms energy: -154.126545
where:
bonds (distance) C4'-P energy: -27.221
bonds (distance) P-C4' energy: -26.644
flat angles C4'-P-C4' energy: -30.020
flat angles P-C4'-P energy: -19.709
tors. eta vs tors. theta energy: -50.532
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -558.676892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.676892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.854135 (E_RNA)
where:
Base-Base interactions energy: -401.853
where: short stacking energy: -157.114
Base-Backbone interact. energy: -0.267
local terms energy: -156.734158
where:
bonds (distance) C4'-P energy: -29.054
bonds (distance) P-C4' energy: -28.492
flat angles C4'-P-C4' energy: -31.207
flat angles P-C4'-P energy: -21.731
tors. eta vs tors. theta energy: -46.251
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: 4, replica: 1
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -549.020438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.020438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.546066 (E_RNA)
where:
Base-Base interactions energy: -395.636
where: short stacking energy: -159.642
Base-Backbone interact. energy: -0.004
local terms energy: -153.905397
where:
bonds (distance) C4'-P energy: -24.046
bonds (distance) P-C4' energy: -28.079
flat angles C4'-P-C4' energy: -30.387
flat angles P-C4'-P energy: -23.540
tors. eta vs tors. theta energy: -47.854
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -543.595009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.595009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.757393 (E_RNA)
where:
Base-Base interactions energy: -390.211
where: short stacking energy: -153.756
Base-Backbone interact. energy: -0.001
local terms energy: -153.545596
where:
bonds (distance) C4'-P energy: -21.613
bonds (distance) P-C4' energy: -27.759
flat angles C4'-P-C4' energy: -30.853
flat angles P-C4'-P energy: -25.137
tors. eta vs tors. theta energy: -48.183
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: 4
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -537.025033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.025033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.471684 (E_RNA)
where:
Base-Base interactions energy: -382.873
where: short stacking energy: -149.345
Base-Backbone interact. energy: -0.006
local terms energy: -154.593330
where:
bonds (distance) C4'-P energy: -23.353
bonds (distance) P-C4' energy: -25.223
flat angles C4'-P-C4' energy: -33.352
flat angles P-C4'-P energy: -23.576
tors. eta vs tors. theta energy: -49.090
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -534.300928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.300928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.711756 (E_RNA)
where:
Base-Base interactions energy: -384.306
where: short stacking energy: -151.224
Base-Backbone interact. energy: -0.043
local terms energy: -150.362869
where:
bonds (distance) C4'-P energy: -23.243
bonds (distance) P-C4' energy: -26.342
flat angles C4'-P-C4' energy: -31.483
flat angles P-C4'-P energy: -22.239
tors. eta vs tors. theta energy: -47.055
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: 5
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -527.804465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.804465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.283736 (E_RNA)
where:
Base-Base interactions energy: -389.320
where: short stacking energy: -153.251
Base-Backbone interact. energy: -0.086
local terms energy: -138.877870
where:
bonds (distance) C4'-P energy: -23.587
bonds (distance) P-C4' energy: -18.769
flat angles C4'-P-C4' energy: -29.221
flat angles P-C4'-P energy: -18.145
tors. eta vs tors. theta energy: -49.155
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: 10
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -512.189038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.189038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.413374 (E_RNA)
where:
Base-Base interactions energy: -380.440
where: short stacking energy: -152.188
Base-Backbone interact. energy: -0.006
local terms energy: -131.966698
where:
bonds (distance) C4'-P energy: -13.468
bonds (distance) P-C4' energy: -22.925
flat angles C4'-P-C4' energy: -28.125
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -45.398
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: 10, replica: 8
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -486.771671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.771671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.460024 (E_RNA)
where:
Base-Base interactions energy: -360.544
where: short stacking energy: -139.363
Base-Backbone interact. energy: -0.049
local terms energy: -126.866731
where:
bonds (distance) C4'-P energy: -20.201
bonds (distance) P-C4' energy: -28.133
flat angles C4'-P-C4' energy: -20.233
flat angles P-C4'-P energy: -13.916
tors. eta vs tors. theta energy: -44.383
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: 1, replica: 2
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -571.260313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.260313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.825390 (E_RNA)
where:
Base-Base interactions energy: -407.773
where: short stacking energy: -167.334
Base-Backbone interact. energy: -0.001
local terms energy: -164.736094
where:
bonds (distance) C4'-P energy: -31.905
bonds (distance) P-C4' energy: -32.101
flat angles C4'-P-C4' energy: -29.636
flat angles P-C4'-P energy: -21.039
tors. eta vs tors. theta energy: -50.055
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -560.272891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.272891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.750548 (E_RNA)
where:
Base-Base interactions energy: -402.888
where: short stacking energy: -162.517
Base-Backbone interact. energy: -0.001
local terms energy: -160.179062
where:
bonds (distance) C4'-P energy: -30.674
bonds (distance) P-C4' energy: -29.384
flat angles C4'-P-C4' energy: -31.060
flat angles P-C4'-P energy: -21.771
tors. eta vs tors. theta energy: -47.291
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -557.209921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.209921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.867407 (E_RNA)
where:
Base-Base interactions energy: -403.921
where: short stacking energy: -155.768
Base-Backbone interact. energy: -0.021
local terms energy: -153.925560
where:
bonds (distance) C4'-P energy: -22.820
bonds (distance) P-C4' energy: -28.948
flat angles C4'-P-C4' energy: -31.721
flat angles P-C4'-P energy: -23.338
tors. eta vs tors. theta energy: -47.098
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: 352
Temperature: 1.050000
Total energy: -551.320939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.320939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.538343 (E_RNA)
where:
Base-Base interactions energy: -405.630
where: short stacking energy: -161.246
Base-Backbone interact. energy: -0.002
local terms energy: -145.905945
where:
bonds (distance) C4'-P energy: -25.949
bonds (distance) P-C4' energy: -25.567
flat angles C4'-P-C4' energy: -31.713
flat angles P-C4'-P energy: -15.945
tors. eta vs tors. theta energy: -46.731
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: 352
Temperature: 1.100000
Total energy: -542.612371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.612371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.717076 (E_RNA)
where:
Base-Base interactions energy: -396.146
where: short stacking energy: -160.988
Base-Backbone interact. energy: -0.001
local terms energy: -146.570011
where:
bonds (distance) C4'-P energy: -18.824
bonds (distance) P-C4' energy: -26.280
flat angles C4'-P-C4' energy: -33.117
flat angles P-C4'-P energy: -19.938
tors. eta vs tors. theta energy: -48.411
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: 6, replica: 4
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -550.368165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.368165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.479093 (E_RNA)
where:
Base-Base interactions energy: -400.459
where: short stacking energy: -153.578
Base-Backbone interact. energy: -0.001
local terms energy: -150.018852
where:
bonds (distance) C4'-P energy: -19.435
bonds (distance) P-C4' energy: -25.202
flat angles C4'-P-C4' energy: -34.150
flat angles P-C4'-P energy: -23.619
tors. eta vs tors. theta energy: -47.612
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: 352
Temperature: 1.200000
Total energy: -528.671224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.671224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.987106 (E_RNA)
where:
Base-Base interactions energy: -391.324
where: short stacking energy: -150.828
Base-Backbone interact. energy: -0.088
local terms energy: -137.574828
where:
bonds (distance) C4'-P energy: -20.524
bonds (distance) P-C4' energy: -19.517
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -21.372
tors. eta vs tors. theta energy: -46.154
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -525.974548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.974548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.074924 (E_RNA)
where:
Base-Base interactions energy: -377.762
where: short stacking energy: -149.667
Base-Backbone interact. energy: -0.046
local terms energy: -148.266709
where:
bonds (distance) C4'-P energy: -22.677
bonds (distance) P-C4' energy: -27.623
flat angles C4'-P-C4' energy: -34.424
flat angles P-C4'-P energy: -19.033
tors. eta vs tors. theta energy: -44.510
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: 9, replica: 8
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -510.761123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.761123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.623070 (E_RNA)
where:
Base-Base interactions energy: -371.726
where: short stacking energy: -143.959
Base-Backbone interact. energy: -0.113
local terms energy: -139.784443
where:
bonds (distance) C4'-P energy: -24.705
bonds (distance) P-C4' energy: -27.538
flat angles C4'-P-C4' energy: -25.790
flat angles P-C4'-P energy: -16.711
tors. eta vs tors. theta energy: -45.041
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: 10, replica: 10
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -509.268580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.268580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.062691 (E_RNA)
where:
Base-Base interactions energy: -384.681
where: short stacking energy: -148.352
Base-Backbone interact. energy: -0.011
local terms energy: -125.370492
where:
bonds (distance) C4'-P energy: -21.818
bonds (distance) P-C4' energy: -15.976
flat angles C4'-P-C4' energy: -31.359
flat angles P-C4'-P energy: -12.580
tors. eta vs tors. theta energy: -43.637
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -582.227431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.227431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.390584 (E_RNA)
where:
Base-Base interactions energy: -412.187
where: short stacking energy: -169.746
Base-Backbone interact. energy: -0.002
local terms energy: -170.201102
where:
bonds (distance) C4'-P energy: -24.063
bonds (distance) P-C4' energy: -30.911
flat angles C4'-P-C4' energy: -35.929
flat angles P-C4'-P energy: -27.883
tors. eta vs tors. theta energy: -51.416
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: 3
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -560.468634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.468634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.579298 (E_RNA)
where:
Base-Base interactions energy: -408.306
where: short stacking energy: -164.473
Base-Backbone interact. energy: 0.426
local terms energy: -152.699542
where:
bonds (distance) C4'-P energy: -25.583
bonds (distance) P-C4' energy: -24.895
flat angles C4'-P-C4' energy: -32.531
flat angles P-C4'-P energy: -25.176
tors. eta vs tors. theta energy: -44.515
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: 3, replica: 1
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -548.625716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.625716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.138701 (E_RNA)
where:
Base-Base interactions energy: -392.973
where: short stacking energy: -158.056
Base-Backbone interact. energy: -0.149
local terms energy: -156.513889
where:
bonds (distance) C4'-P energy: -30.108
bonds (distance) P-C4' energy: -25.235
flat angles C4'-P-C4' energy: -32.882
flat angles P-C4'-P energy: -21.944
tors. eta vs tors. theta energy: -46.344
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: 4, replica: 7
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -558.180667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.180667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.450313 (E_RNA)
where:
Base-Base interactions energy: -397.788
where: short stacking energy: -159.591
Base-Backbone interact. energy: -0.010
local terms energy: -160.652827
where:
bonds (distance) C4'-P energy: -24.791
bonds (distance) P-C4' energy: -29.869
flat angles C4'-P-C4' energy: -34.098
flat angles P-C4'-P energy: -24.241
tors. eta vs tors. theta energy: -47.654
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: 9
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -536.841919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.841919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.087270 (E_RNA)
where:
Base-Base interactions energy: -388.044
where: short stacking energy: -153.336
Base-Backbone interact. energy: -0.124
local terms energy: -148.919535
where:
bonds (distance) C4'-P energy: -19.133
bonds (distance) P-C4' energy: -27.195
flat angles C4'-P-C4' energy: -29.827
flat angles P-C4'-P energy: -24.689
tors. eta vs tors. theta energy: -48.076
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: 6, replica: 6
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -544.229457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.229457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.574441 (E_RNA)
where:
Base-Base interactions energy: -403.293
where: short stacking energy: -158.267
Base-Backbone interact. energy: -0.001
local terms energy: -141.279773
where:
bonds (distance) C4'-P energy: -25.762
bonds (distance) P-C4' energy: -22.890
flat angles C4'-P-C4' energy: -27.798
flat angles P-C4'-P energy: -21.109
tors. eta vs tors. theta energy: -43.721
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -526.883871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.883871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.393862 (E_RNA)
where:
Base-Base interactions energy: -390.788
where: short stacking energy: -151.926
Base-Backbone interact. energy: -0.122
local terms energy: -136.484090
where:
bonds (distance) C4'-P energy: -27.107
bonds (distance) P-C4' energy: -16.627
flat angles C4'-P-C4' energy: -24.345
flat angles P-C4'-P energy: -19.329
tors. eta vs tors. theta energy: -49.076
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: 8
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -518.635737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.635737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.952493 (E_RNA)
where:
Base-Base interactions energy: -373.078
where: short stacking energy: -139.485
Base-Backbone interact. energy: -0.094
local terms energy: -145.780451
where:
bonds (distance) C4'-P energy: -23.145
bonds (distance) P-C4' energy: -25.498
flat angles C4'-P-C4' energy: -32.905
flat angles P-C4'-P energy: -20.996
tors. eta vs tors. theta energy: -43.237
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: 5
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -519.515044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.515044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.835733 (E_RNA)
where:
Base-Base interactions energy: -377.636
where: short stacking energy: -142.118
Base-Backbone interact. energy: -0.012
local terms energy: -142.187404
where:
bonds (distance) C4'-P energy: -22.450
bonds (distance) P-C4' energy: -22.382
flat angles C4'-P-C4' energy: -31.069
flat angles P-C4'-P energy: -23.358
tors. eta vs tors. theta energy: -42.928
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: 10, replica: 10
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -502.513003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.513003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.107382 (E_RNA)
where:
Base-Base interactions energy: -366.914
where: short stacking energy: -140.810
Base-Backbone interact. energy: -0.425
local terms energy: -135.768443
where:
bonds (distance) C4'-P energy: -18.525
bonds (distance) P-C4' energy: -22.337
flat angles C4'-P-C4' energy: -28.508
flat angles P-C4'-P energy: -21.954
tors. eta vs tors. theta energy: -44.444
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: 1, replica: 2
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -567.439136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.439136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.488367 (E_RNA)
where:
Base-Base interactions energy: -410.487
where: short stacking energy: -161.717
Base-Backbone interact. energy: -0.157
local terms energy: -156.844442
where:
bonds (distance) C4'-P energy: -31.012
bonds (distance) P-C4' energy: -27.184
flat angles C4'-P-C4' energy: -26.634
flat angles P-C4'-P energy: -23.728
tors. eta vs tors. theta energy: -48.286
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: 3
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -570.780358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.780358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.038777 (E_RNA)
where:
Base-Base interactions energy: -411.348
where: short stacking energy: -160.782
Base-Backbone interact. energy: -0.212
local terms energy: -159.479523
where:
bonds (distance) C4'-P energy: -24.416
bonds (distance) P-C4' energy: -24.487
flat angles C4'-P-C4' energy: -33.982
flat angles P-C4'-P energy: -25.980
tors. eta vs tors. theta energy: -50.615
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: 354
Temperature: 1.000000
Total energy: -565.122402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.122402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.429848 (E_RNA)
where:
Base-Base interactions energy: -408.331
where: short stacking energy: -167.248
Base-Backbone interact. energy: -0.003
local terms energy: -157.917637
where:
bonds (distance) C4'-P energy: -27.335
bonds (distance) P-C4' energy: -25.138
flat angles C4'-P-C4' energy: -28.928
flat angles P-C4'-P energy: -26.269
tors. eta vs tors. theta energy: -50.248
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -549.844327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.844327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.066239 (E_RNA)
where:
Base-Base interactions energy: -394.289
where: short stacking energy: -155.969
Base-Backbone interact. energy: -0.020
local terms energy: -155.756509
where:
bonds (distance) C4'-P energy: -30.819
bonds (distance) P-C4' energy: -26.019
flat angles C4'-P-C4' energy: -29.270
flat angles P-C4'-P energy: -22.221
tors. eta vs tors. theta energy: -47.429
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: 5, replica: 6
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -548.331907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.331907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.767227 (E_RNA)
where:
Base-Base interactions energy: -389.974
where: short stacking energy: -152.918
Base-Backbone interact. energy: -0.086
local terms energy: -158.706574
where:
bonds (distance) C4'-P energy: -29.324
bonds (distance) P-C4' energy: -27.285
flat angles C4'-P-C4' energy: -32.386
flat angles P-C4'-P energy: -21.664
tors. eta vs tors. theta energy: -48.048
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: 9
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -535.018481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.018481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.429416 (E_RNA)
where:
Base-Base interactions energy: -385.925
where: short stacking energy: -151.089
Base-Backbone interact. energy: -0.001
local terms energy: -149.503429
where:
bonds (distance) C4'-P energy: -20.330
bonds (distance) P-C4' energy: -26.363
flat angles C4'-P-C4' energy: -31.001
flat angles P-C4'-P energy: -24.227
tors. eta vs tors. theta energy: -47.582
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: 8
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -542.000587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.000587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.150025 (E_RNA)
where:
Base-Base interactions energy: -393.820
where: short stacking energy: -152.724
Base-Backbone interact. energy: -0.330
local terms energy: -148.000263
where:
bonds (distance) C4'-P energy: -22.390
bonds (distance) P-C4' energy: -24.305
flat angles C4'-P-C4' energy: -24.269
flat angles P-C4'-P energy: -27.263
tors. eta vs tors. theta energy: -49.774
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: 4
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -502.059291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.059291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.399907 (E_RNA)
where:
Base-Base interactions energy: -364.353
where: short stacking energy: -141.754
Base-Backbone interact. energy: 0.347
local terms energy: -138.393350
where:
bonds (distance) C4'-P energy: -28.268
bonds (distance) P-C4' energy: -19.710
flat angles C4'-P-C4' energy: -24.050
flat angles P-C4'-P energy: -20.349
tors. eta vs tors. theta energy: -46.016
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: 354
Temperature: 1.300000
Total energy: -523.275892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.275892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.648201 (E_RNA)
where:
Base-Base interactions energy: -381.694
where: short stacking energy: -147.594
Base-Backbone interact. energy: -0.004
local terms energy: -141.967826
where:
bonds (distance) C4'-P energy: -22.767
bonds (distance) P-C4' energy: -24.926
flat angles C4'-P-C4' energy: -28.514
flat angles P-C4'-P energy: -23.435
tors. eta vs tors. theta energy: -42.326
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -501.450345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.450345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.719901 (E_RNA)
where:
Base-Base interactions energy: -378.192
where: short stacking energy: -146.796
Base-Backbone interact. energy: -0.004
local terms energy: -123.523517
where:
bonds (distance) C4'-P energy: -15.846
bonds (distance) P-C4' energy: -18.527
flat angles C4'-P-C4' energy: -24.355
flat angles P-C4'-P energy: -19.049
tors. eta vs tors. theta energy: -45.746
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: 2
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -574.915511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.915511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.112560 (E_RNA)
where:
Base-Base interactions energy: -408.196
where: short stacking energy: -164.393
Base-Backbone interact. energy: -0.003
local terms energy: -167.036976
where:
bonds (distance) C4'-P energy: -29.442
bonds (distance) P-C4' energy: -30.097
flat angles C4'-P-C4' energy: -31.272
flat angles P-C4'-P energy: -26.186
tors. eta vs tors. theta energy: -50.040
Dist. restrs. and SS energy: 0.197 (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: 1
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -577.053498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.053498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.262336 (E_RNA)
where:
Base-Base interactions energy: -408.283
where: short stacking energy: -170.480
Base-Backbone interact. energy: -0.006
local terms energy: -168.973533
where:
bonds (distance) C4'-P energy: -30.642
bonds (distance) P-C4' energy: -29.597
flat angles C4'-P-C4' energy: -32.556
flat angles P-C4'-P energy: -25.400
tors. eta vs tors. theta energy: -50.779
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: 3
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -553.678257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.678257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.533644 (E_RNA)
where:
Base-Base interactions energy: -401.993
where: short stacking energy: -158.703
Base-Backbone interact. energy: -0.000
local terms energy: -152.540710
where:
bonds (distance) C4'-P energy: -24.656
bonds (distance) P-C4' energy: -28.786
flat angles C4'-P-C4' energy: -31.372
flat angles P-C4'-P energy: -17.147
tors. eta vs tors. theta energy: -50.580
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -550.526113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.526113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.773557 (E_RNA)
where:
Base-Base interactions energy: -400.765
where: short stacking energy: -163.270
Base-Backbone interact. energy: -0.085
local terms energy: -149.924228
where:
bonds (distance) C4'-P energy: -23.146
bonds (distance) P-C4' energy: -26.789
flat angles C4'-P-C4' energy: -29.863
flat angles P-C4'-P energy: -22.339
tors. eta vs tors. theta energy: -47.787
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: 7
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -537.175881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.175881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.487855 (E_RNA)
where:
Base-Base interactions energy: -390.368
where: short stacking energy: -159.283
Base-Backbone interact. energy: -0.316
local terms energy: -146.803368
where:
bonds (distance) C4'-P energy: -21.296
bonds (distance) P-C4' energy: -25.080
flat angles C4'-P-C4' energy: -28.645
flat angles P-C4'-P energy: -24.422
tors. eta vs tors. theta energy: -47.361
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: 8
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -537.492327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.492327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.072432 (E_RNA)
where:
Base-Base interactions energy: -385.825
where: short stacking energy: -149.385
Base-Backbone interact. energy: -0.231
local terms energy: -152.016796
where:
bonds (distance) C4'-P energy: -31.900
bonds (distance) P-C4' energy: -22.273
flat angles C4'-P-C4' energy: -27.628
flat angles P-C4'-P energy: -24.028
tors. eta vs tors. theta energy: -46.188
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -528.992614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.992614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.730425 (E_RNA)
where:
Base-Base interactions energy: -380.630
where: short stacking energy: -152.154
Base-Backbone interact. energy: -0.133
local terms energy: -149.967648
where:
bonds (distance) C4'-P energy: -22.829
bonds (distance) P-C4' energy: -28.609
flat angles C4'-P-C4' energy: -31.464
flat angles P-C4'-P energy: -19.301
tors. eta vs tors. theta energy: -47.765
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -515.813662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.813662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.074131 (E_RNA)
where:
Base-Base interactions energy: -384.397
where: short stacking energy: -151.184
Base-Backbone interact. energy: -0.135
local terms energy: -131.542463
where:
bonds (distance) C4'-P energy: -22.438
bonds (distance) P-C4' energy: -18.489
flat angles C4'-P-C4' energy: -32.281
flat angles P-C4'-P energy: -12.387
tors. eta vs tors. theta energy: -45.947
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: 355
Temperature: 1.300000
Total energy: -500.322066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.322066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.206360 (E_RNA)
where:
Base-Base interactions energy: -371.436
where: short stacking energy: -143.443
Base-Backbone interact. energy: -0.038
local terms energy: -129.732269
where:
bonds (distance) C4'-P energy: -14.488
bonds (distance) P-C4' energy: -19.256
flat angles C4'-P-C4' energy: -28.286
flat angles P-C4'-P energy: -23.614
tors. eta vs tors. theta energy: -44.088
Dist. restrs. and SS energy: 0.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -500.753182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.753182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.212461 (E_RNA)
where:
Base-Base interactions energy: -371.446
where: short stacking energy: -151.398
Base-Backbone interact. energy: -0.083
local terms energy: -129.683529
where:
bonds (distance) C4'-P energy: -19.891
bonds (distance) P-C4' energy: -26.891
flat angles C4'-P-C4' energy: -27.795
flat angles P-C4'-P energy: -9.252
tors. eta vs tors. theta energy: -45.855
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: 1, replica: 2
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -571.369426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.369426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.646007 (E_RNA)
where:
Base-Base interactions energy: -410.804
where: short stacking energy: -166.008
Base-Backbone interact. energy: -0.003
local terms energy: -161.767417
where:
bonds (distance) C4'-P energy: -28.359
bonds (distance) P-C4' energy: -28.393
flat angles C4'-P-C4' energy: -32.699
flat angles P-C4'-P energy: -22.477
tors. eta vs tors. theta energy: -49.840
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -575.275275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.275275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.706441 (E_RNA)
where:
Base-Base interactions energy: -404.158
where: short stacking energy: -157.046
Base-Backbone interact. energy: -0.013
local terms energy: -171.535118
where:
bonds (distance) C4'-P energy: -31.996
bonds (distance) P-C4' energy: -30.876
flat angles C4'-P-C4' energy: -35.502
flat angles P-C4'-P energy: -24.197
tors. eta vs tors. theta energy: -48.964
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: 3, replica: 3
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -559.447466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.447466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.761359 (E_RNA)
where:
Base-Base interactions energy: -398.351
where: short stacking energy: -163.159
Base-Backbone interact. energy: -0.150
local terms energy: -161.259520
where:
bonds (distance) C4'-P energy: -23.014
bonds (distance) P-C4' energy: -27.501
flat angles C4'-P-C4' energy: -34.734
flat angles P-C4'-P energy: -26.664
tors. eta vs tors. theta energy: -49.346
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -550.196667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.196667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.878542 (E_RNA)
where:
Base-Base interactions energy: -400.655
where: short stacking energy: -162.762
Base-Backbone interact. energy: -0.009
local terms energy: -150.214088
where:
bonds (distance) C4'-P energy: -24.364
bonds (distance) P-C4' energy: -19.772
flat angles C4'-P-C4' energy: -33.787
flat angles P-C4'-P energy: -24.146
tors. eta vs tors. theta energy: -48.146
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -548.581040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.581040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.966503 (E_RNA)
where:
Base-Base interactions energy: -398.538
where: short stacking energy: -154.524
Base-Backbone interact. energy: -0.495
local terms energy: -150.168183
where:
bonds (distance) C4'-P energy: -29.746
bonds (distance) P-C4' energy: -23.730
flat angles C4'-P-C4' energy: -26.564
flat angles P-C4'-P energy: -22.100
tors. eta vs tors. theta energy: -48.029
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -535.111136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.111136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.569063 (E_RNA)
where:
Base-Base interactions energy: -387.446
where: short stacking energy: -149.230
Base-Backbone interact. energy: -0.043
local terms energy: -148.079817
where:
bonds (distance) C4'-P energy: -20.303
bonds (distance) P-C4' energy: -27.937
flat angles C4'-P-C4' energy: -32.100
flat angles P-C4'-P energy: -20.323
tors. eta vs tors. theta energy: -47.416
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: 4
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -522.991036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.991036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.307482 (E_RNA)
where:
Base-Base interactions energy: -382.305
where: short stacking energy: -148.330
Base-Backbone interact. energy: -0.580
local terms energy: -140.422577
where:
bonds (distance) C4'-P energy: -23.178
bonds (distance) P-C4' energy: -20.788
flat angles C4'-P-C4' energy: -32.428
flat angles P-C4'-P energy: -21.286
tors. eta vs tors. theta energy: -42.742
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -521.849300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.849300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.053747 (E_RNA)
where:
Base-Base interactions energy: -378.484
where: short stacking energy: -144.534
Base-Backbone interact. energy: 0.069
local terms energy: -143.638538
where:
bonds (distance) C4'-P energy: -18.231
bonds (distance) P-C4' energy: -28.901
flat angles C4'-P-C4' energy: -29.782
flat angles P-C4'-P energy: -22.000
tors. eta vs tors. theta energy: -44.724
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: 5
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -509.316662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.316662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.660718 (E_RNA)
where:
Base-Base interactions energy: -373.980
where: short stacking energy: -147.733
Base-Backbone interact. energy: -0.008
local terms energy: -135.673419
where:
bonds (distance) C4'-P energy: -21.491
bonds (distance) P-C4' energy: -25.611
flat angles C4'-P-C4' energy: -24.580
flat angles P-C4'-P energy: -18.940
tors. eta vs tors. theta energy: -45.052
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -507.662789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.662789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.887153 (E_RNA)
where:
Base-Base interactions energy: -370.419
where: short stacking energy: -145.510
Base-Backbone interact. energy: -0.639
local terms energy: -136.829306
where:
bonds (distance) C4'-P energy: -21.879
bonds (distance) P-C4' energy: -24.439
flat angles C4'-P-C4' energy: -30.280
flat angles P-C4'-P energy: -16.232
tors. eta vs tors. theta energy: -44.000
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: 1, replica: 2
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -578.013478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.013478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.121517 (E_RNA)
where:
Base-Base interactions energy: -412.078
where: short stacking energy: -164.580
Base-Backbone interact. energy: -0.008
local terms energy: -166.035867
where:
bonds (distance) C4'-P energy: -28.328
bonds (distance) P-C4' energy: -29.188
flat angles C4'-P-C4' energy: -32.753
flat angles P-C4'-P energy: -26.679
tors. eta vs tors. theta energy: -49.088
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: 3
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -563.515905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.515905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.008830 (E_RNA)
where:
Base-Base interactions energy: -402.687
where: short stacking energy: -159.674
Base-Backbone interact. energy: -0.033
local terms energy: -161.288089
where:
bonds (distance) C4'-P energy: -27.435
bonds (distance) P-C4' energy: -26.029
flat angles C4'-P-C4' energy: -30.523
flat angles P-C4'-P energy: -28.257
tors. eta vs tors. theta energy: -49.043
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -562.493179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.493179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.823819 (E_RNA)
where:
Base-Base interactions energy: -399.749
where: short stacking energy: -159.249
Base-Backbone interact. energy: -0.002
local terms energy: -163.072822
where:
bonds (distance) C4'-P energy: -29.510
bonds (distance) P-C4' energy: -27.861
flat angles C4'-P-C4' energy: -34.635
flat angles P-C4'-P energy: -21.721
tors. eta vs tors. theta energy: -49.347
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -552.475773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.475773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.694816 (E_RNA)
where:
Base-Base interactions energy: -397.933
where: short stacking energy: -154.727
Base-Backbone interact. energy: -0.031
local terms energy: -154.731210
where:
bonds (distance) C4'-P energy: -25.904
bonds (distance) P-C4' energy: -25.438
flat angles C4'-P-C4' energy: -33.116
flat angles P-C4'-P energy: -25.415
tors. eta vs tors. theta energy: -44.857
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: 5, replica: 8
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -539.376455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.376455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.753176 (E_RNA)
where:
Base-Base interactions energy: -396.542
where: short stacking energy: -157.652
Base-Backbone interact. energy: -0.011
local terms energy: -143.199757
where:
bonds (distance) C4'-P energy: -26.997
bonds (distance) P-C4' energy: -22.002
flat angles C4'-P-C4' energy: -25.712
flat angles P-C4'-P energy: -20.679
tors. eta vs tors. theta energy: -47.810
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: 4
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -548.684111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.684111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.267056 (E_RNA)
where:
Base-Base interactions energy: -396.411
where: short stacking energy: -156.752
Base-Backbone interact. energy: -0.002
local terms energy: -152.853917
where:
bonds (distance) C4'-P energy: -23.809
bonds (distance) P-C4' energy: -28.265
flat angles C4'-P-C4' energy: -25.987
flat angles P-C4'-P energy: -25.717
tors. eta vs tors. theta energy: -49.076
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: 7
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -534.176502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.176502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.317492 (E_RNA)
where:
Base-Base interactions energy: -391.962
where: short stacking energy: -150.663
Base-Backbone interact. energy: -0.001
local terms energy: -142.355330
where:
bonds (distance) C4'-P energy: -20.061
bonds (distance) P-C4' energy: -29.885
flat angles C4'-P-C4' energy: -27.614
flat angles P-C4'-P energy: -17.482
tors. eta vs tors. theta energy: -47.313
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: 9
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -514.713150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.713150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.262809 (E_RNA)
where:
Base-Base interactions energy: -364.955
where: short stacking energy: -139.295
Base-Backbone interact. energy: -0.065
local terms energy: -150.242606
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -28.740
flat angles C4'-P-C4' energy: -29.706
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -44.255
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: 9, replica: 5
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -508.563071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.563071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.011170 (E_RNA)
where:
Base-Base interactions energy: -370.291
where: short stacking energy: -141.182
Base-Backbone interact. energy: -0.130
local terms energy: -138.590599
where:
bonds (distance) C4'-P energy: -18.899
bonds (distance) P-C4' energy: -29.431
flat angles C4'-P-C4' energy: -28.562
flat angles P-C4'-P energy: -21.268
tors. eta vs tors. theta energy: -40.430
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: 10, replica: 10
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -518.889869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.889869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.332551 (E_RNA)
where:
Base-Base interactions energy: -369.256
where: short stacking energy: -139.216
Base-Backbone interact. energy: -0.002
local terms energy: -150.074465
where:
bonds (distance) C4'-P energy: -22.952
bonds (distance) P-C4' energy: -27.007
flat angles C4'-P-C4' energy: -29.449
flat angles P-C4'-P energy: -25.663
tors. eta vs tors. theta energy: -45.004
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -579.419083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.419083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.670698 (E_RNA)
where:
Base-Base interactions energy: -410.693
where: short stacking energy: -166.771
Base-Backbone interact. energy: 0.323
local terms energy: -169.300149
where:
bonds (distance) C4'-P energy: -31.912
bonds (distance) P-C4' energy: -26.490
flat angles C4'-P-C4' energy: -35.370
flat angles P-C4'-P energy: -24.837
tors. eta vs tors. theta energy: -50.691
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -557.492851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.492851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.882297 (E_RNA)
where:
Base-Base interactions energy: -404.282
where: short stacking energy: -161.339
Base-Backbone interact. energy: -0.006
local terms energy: -153.882617
where:
bonds (distance) C4'-P energy: -23.905
bonds (distance) P-C4' energy: -26.830
flat angles C4'-P-C4' energy: -31.212
flat angles P-C4'-P energy: -24.321
tors. eta vs tors. theta energy: -47.616
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -563.130691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.130691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.464394 (E_RNA)
where:
Base-Base interactions energy: -404.980
where: short stacking energy: -164.538
Base-Backbone interact. energy: -0.003
local terms energy: -158.481775
where:
bonds (distance) C4'-P energy: -23.899
bonds (distance) P-C4' energy: -23.433
flat angles C4'-P-C4' energy: -34.432
flat angles P-C4'-P energy: -25.388
tors. eta vs tors. theta energy: -51.329
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -554.091300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.091300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.631856 (E_RNA)
where:
Base-Base interactions energy: -397.400
where: short stacking energy: -164.299
Base-Backbone interact. energy: -0.001
local terms energy: -157.230609
where:
bonds (distance) C4'-P energy: -26.571
bonds (distance) P-C4' energy: -28.729
flat angles C4'-P-C4' energy: -29.492
flat angles P-C4'-P energy: -20.387
tors. eta vs tors. theta energy: -52.052
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -539.400426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.400426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.679090 (E_RNA)
where:
Base-Base interactions energy: -382.629
where: short stacking energy: -144.061
Base-Backbone interact. energy: -0.003
local terms energy: -157.047678
where:
bonds (distance) C4'-P energy: -32.703
bonds (distance) P-C4' energy: -32.751
flat angles C4'-P-C4' energy: -24.471
flat angles P-C4'-P energy: -23.533
tors. eta vs tors. theta energy: -43.590
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: 358
Temperature: 1.150000
Total energy: -540.891133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.891133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.091072 (E_RNA)
where:
Base-Base interactions energy: -403.973
where: short stacking energy: -155.956
Base-Backbone interact. energy: -0.004
local terms energy: -137.114283
where:
bonds (distance) C4'-P energy: -15.685
bonds (distance) P-C4' energy: -25.211
flat angles C4'-P-C4' energy: -27.726
flat angles P-C4'-P energy: -21.863
tors. eta vs tors. theta energy: -46.630
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: 7, replica: 7
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -529.458002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.458002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.841844 (E_RNA)
where:
Base-Base interactions energy: -377.399
where: short stacking energy: -147.804
Base-Backbone interact. energy: -0.000
local terms energy: -152.442244
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -29.297
flat angles C4'-P-C4' energy: -28.761
flat angles P-C4'-P energy: -20.606
tors. eta vs tors. theta energy: -45.375
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: 9
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -522.423712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.423712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.224741 (E_RNA)
where:
Base-Base interactions energy: -383.686
where: short stacking energy: -148.375
Base-Backbone interact. energy: 0.047
local terms energy: -139.748548
where:
bonds (distance) C4'-P energy: -23.772
bonds (distance) P-C4' energy: -24.174
flat angles C4'-P-C4' energy: -29.220
flat angles P-C4'-P energy: -15.595
tors. eta vs tors. theta energy: -46.987
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -515.677614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.677614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.025122 (E_RNA)
where:
Base-Base interactions energy: -382.979
where: short stacking energy: -152.531
Base-Backbone interact. energy: -0.001
local terms energy: -133.045246
where:
bonds (distance) C4'-P energy: -21.242
bonds (distance) P-C4' energy: -13.416
flat angles C4'-P-C4' energy: -26.191
flat angles P-C4'-P energy: -23.945
tors. eta vs tors. theta energy: -48.252
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: 10, replica: 10
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -506.779297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.779297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.241930 (E_RNA)
where:
Base-Base interactions energy: -369.549
where: short stacking energy: -147.800
Base-Backbone interact. energy: -0.001
local terms energy: -139.499925
where:
bonds (distance) C4'-P energy: -25.037
bonds (distance) P-C4' energy: -24.748
flat angles C4'-P-C4' energy: -22.972
flat angles P-C4'-P energy: -21.753
tors. eta vs tors. theta energy: -44.990
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -579.793868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.793868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.341944 (E_RNA)
where:
Base-Base interactions energy: -419.594
where: short stacking energy: -171.003
Base-Backbone interact. energy: -0.002
local terms energy: -160.745771
where:
bonds (distance) C4'-P energy: -26.892
bonds (distance) P-C4' energy: -27.522
flat angles C4'-P-C4' energy: -33.448
flat angles P-C4'-P energy: -24.015
tors. eta vs tors. theta energy: -48.869
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -565.893755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.893755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.606462 (E_RNA)
where:
Base-Base interactions energy: -403.241
where: short stacking energy: -156.622
Base-Backbone interact. energy: -0.014
local terms energy: -163.350889
where:
bonds (distance) C4'-P energy: -29.106
bonds (distance) P-C4' energy: -31.266
flat angles C4'-P-C4' energy: -31.514
flat angles P-C4'-P energy: -24.535
tors. eta vs tors. theta energy: -46.929
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: 3
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -554.184527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.184527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.664142 (E_RNA)
where:
Base-Base interactions energy: -409.369
where: short stacking energy: -162.251
Base-Backbone interact. energy: -0.001
local terms energy: -145.293950
where:
bonds (distance) C4'-P energy: -22.598
bonds (distance) P-C4' energy: -22.057
flat angles C4'-P-C4' energy: -30.879
flat angles P-C4'-P energy: -23.213
tors. eta vs tors. theta energy: -46.546
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: 4
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -547.716510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.716510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.141693 (E_RNA)
where:
Base-Base interactions energy: -394.688
where: short stacking energy: -159.434
Base-Backbone interact. energy: -0.015
local terms energy: -153.438561
where:
bonds (distance) C4'-P energy: -21.419
bonds (distance) P-C4' energy: -31.252
flat angles C4'-P-C4' energy: -28.694
flat angles P-C4'-P energy: -22.370
tors. eta vs tors. theta energy: -49.703
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: 5, replica: 1
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -550.444214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.444214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.676272 (E_RNA)
where:
Base-Base interactions energy: -401.178
where: short stacking energy: -160.208
Base-Backbone interact. energy: -0.015
local terms energy: -150.055134
where:
bonds (distance) C4'-P energy: -21.084
bonds (distance) P-C4' energy: -28.728
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -47.966
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -536.223210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.223210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.016396 (E_RNA)
where:
Base-Base interactions energy: -385.935
where: short stacking energy: -156.286
Base-Backbone interact. energy: -1.373
local terms energy: -149.708074
where:
bonds (distance) C4'-P energy: -20.257
bonds (distance) P-C4' energy: -24.741
flat angles C4'-P-C4' energy: -33.213
flat angles P-C4'-P energy: -25.541
tors. eta vs tors. theta energy: -45.957
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: 7, replica: 8
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -522.439951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.439951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.888551 (E_RNA)
where:
Base-Base interactions energy: -387.814
where: short stacking energy: -149.099
Base-Backbone interact. energy: 0.367
local terms energy: -135.441778
where:
bonds (distance) C4'-P energy: -17.593
bonds (distance) P-C4' energy: -25.441
flat angles C4'-P-C4' energy: -29.423
flat angles P-C4'-P energy: -19.021
tors. eta vs tors. theta energy: -43.964
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: 5
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -530.536455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.536455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.149554 (E_RNA)
where:
Base-Base interactions energy: -381.594
where: short stacking energy: -149.561
Base-Backbone interact. energy: -0.020
local terms energy: -149.534796
where:
bonds (distance) C4'-P energy: -24.681
bonds (distance) P-C4' energy: -22.956
flat angles C4'-P-C4' energy: -30.305
flat angles P-C4'-P energy: -26.091
tors. eta vs tors. theta energy: -45.502
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: 9, replica: 9
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -510.178342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.178342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.503592 (E_RNA)
where:
Base-Base interactions energy: -382.867
where: short stacking energy: -148.137
Base-Backbone interact. energy: -0.462
local terms energy: -127.551433
where:
bonds (distance) C4'-P energy: -18.932
bonds (distance) P-C4' energy: -14.671
flat angles C4'-P-C4' energy: -26.891
flat angles P-C4'-P energy: -19.523
tors. eta vs tors. theta energy: -47.535
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -508.103586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.103586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.431480 (E_RNA)
where:
Base-Base interactions energy: -380.990
where: short stacking energy: -148.818
Base-Backbone interact. energy: -0.043
local terms energy: -127.398600
where:
bonds (distance) C4'-P energy: -20.269
bonds (distance) P-C4' energy: -22.650
flat angles C4'-P-C4' energy: -21.275
flat angles P-C4'-P energy: -18.481
tors. eta vs tors. theta energy: -44.724
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: 1, replica: 6
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -570.438495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.438495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.462163 (E_RNA)
where:
Base-Base interactions energy: -410.628
where: short stacking energy: -161.229
Base-Backbone interact. energy: -0.009
local terms energy: -159.825091
where:
bonds (distance) C4'-P energy: -24.107
bonds (distance) P-C4' energy: -30.791
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -26.422
tors. eta vs tors. theta energy: -46.355
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: 2, replica: 2
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -572.722841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.722841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.130520 (E_RNA)
where:
Base-Base interactions energy: -409.500
where: short stacking energy: -165.207
Base-Backbone interact. energy: -0.065
local terms energy: -163.565036
where:
bonds (distance) C4'-P energy: -26.715
bonds (distance) P-C4' energy: -28.055
flat angles C4'-P-C4' energy: -34.074
flat angles P-C4'-P energy: -25.087
tors. eta vs tors. theta energy: -49.634
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -564.704935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.704935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.748558 (E_RNA)
where:
Base-Base interactions energy: -408.353
where: short stacking energy: -164.375
Base-Backbone interact. energy: -0.631
local terms energy: -155.765234
where:
bonds (distance) C4'-P energy: -22.198
bonds (distance) P-C4' energy: -23.206
flat angles C4'-P-C4' energy: -34.131
flat angles P-C4'-P energy: -26.908
tors. eta vs tors. theta energy: -49.323
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: 4, replica: 3
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -546.409181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.409181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.473315 (E_RNA)
where:
Base-Base interactions energy: -392.532
where: short stacking energy: -157.862
Base-Backbone interact. energy: -0.026
local terms energy: -153.915786
where:
bonds (distance) C4'-P energy: -22.881
bonds (distance) P-C4' energy: -30.659
flat angles C4'-P-C4' energy: -31.647
flat angles P-C4'-P energy: -21.646
tors. eta vs tors. theta energy: -47.083
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: 5, replica: 1
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -547.465363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.465363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.604898 (E_RNA)
where:
Base-Base interactions energy: -388.335
where: short stacking energy: -151.935
Base-Backbone interact. energy: -0.296
local terms energy: -158.973927
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -33.406
flat angles C4'-P-C4' energy: -32.820
flat angles P-C4'-P energy: -18.729
tors. eta vs tors. theta energy: -48.832
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: 7
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -546.454215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.454215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.022369 (E_RNA)
where:
Base-Base interactions energy: -392.283
where: short stacking energy: -152.202
Base-Backbone interact. energy: -0.239
local terms energy: -154.500094
where:
bonds (distance) C4'-P energy: -19.046
bonds (distance) P-C4' energy: -27.881
flat angles C4'-P-C4' energy: -31.578
flat angles P-C4'-P energy: -27.477
tors. eta vs tors. theta energy: -48.518
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: 8
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -530.566276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.566276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.874030 (E_RNA)
where:
Base-Base interactions energy: -377.973
where: short stacking energy: -153.213
Base-Backbone interact. energy: -0.006
local terms energy: -153.894682
where:
bonds (distance) C4'-P energy: -23.238
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -34.173
flat angles P-C4'-P energy: -19.759
tors. eta vs tors. theta energy: -48.587
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -530.821969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.821969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.565293 (E_RNA)
where:
Base-Base interactions energy: -387.830
where: short stacking energy: -158.451
Base-Backbone interact. energy: -0.859
local terms energy: -142.876332
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -21.678
flat angles C4'-P-C4' energy: -30.671
flat angles P-C4'-P energy: -18.231
tors. eta vs tors. theta energy: -47.431
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: 9, replica: 9
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -488.065615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.065615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.433951 (E_RNA)
where:
Base-Base interactions energy: -355.767
where: short stacking energy: -135.462
Base-Backbone interact. energy: -0.023
local terms energy: -132.703317
where:
bonds (distance) C4'-P energy: -19.321
bonds (distance) P-C4' energy: -21.787
flat angles C4'-P-C4' energy: -29.415
flat angles P-C4'-P energy: -17.734
tors. eta vs tors. theta energy: -44.446
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -503.808891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.808891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.969081 (E_RNA)
where:
Base-Base interactions energy: -362.680
where: short stacking energy: -142.045
Base-Backbone interact. energy: -0.247
local terms energy: -142.042437
where:
bonds (distance) C4'-P energy: -22.292
bonds (distance) P-C4' energy: -28.542
flat angles C4'-P-C4' energy: -28.499
flat angles P-C4'-P energy: -17.517
tors. eta vs tors. theta energy: -45.192
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -574.117908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.117908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.345304 (E_RNA)
where:
Base-Base interactions energy: -408.165
where: short stacking energy: -161.943
Base-Backbone interact. energy: -0.004
local terms energy: -166.176550
where:
bonds (distance) C4'-P energy: -29.603
bonds (distance) P-C4' energy: -23.778
flat angles C4'-P-C4' energy: -36.478
flat angles P-C4'-P energy: -28.042
tors. eta vs tors. theta energy: -48.276
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -560.509408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.509408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.656990 (E_RNA)
where:
Base-Base interactions energy: -411.926
where: short stacking energy: -163.784
Base-Backbone interact. energy: -0.205
local terms energy: -148.525957
where:
bonds (distance) C4'-P energy: -25.456
bonds (distance) P-C4' energy: -27.038
flat angles C4'-P-C4' energy: -27.224
flat angles P-C4'-P energy: -21.288
tors. eta vs tors. theta energy: -47.520
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: 2
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -573.620533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.620533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.964435 (E_RNA)
where:
Base-Base interactions energy: -409.848
where: short stacking energy: -168.085
Base-Backbone interact. energy: -0.213
local terms energy: -163.903017
where:
bonds (distance) C4'-P energy: -27.423
bonds (distance) P-C4' energy: -26.988
flat angles C4'-P-C4' energy: -31.144
flat angles P-C4'-P energy: -26.490
tors. eta vs tors. theta energy: -51.858
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -535.642770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.642770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.893522 (E_RNA)
where:
Base-Base interactions energy: -385.841
where: short stacking energy: -151.843
Base-Backbone interact. energy: -0.017
local terms energy: -151.460747
where:
bonds (distance) C4'-P energy: -23.709
bonds (distance) P-C4' energy: -25.780
flat angles C4'-P-C4' energy: -34.290
flat angles P-C4'-P energy: -20.700
tors. eta vs tors. theta energy: -46.982
Dist. restrs. and SS energy: 0.251 (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: 1
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -549.601352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.601352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.793364 (E_RNA)
where:
Base-Base interactions energy: -398.718
where: short stacking energy: -155.873
Base-Backbone interact. energy: -0.001
local terms energy: -151.282404
where:
bonds (distance) C4'-P energy: -25.044
bonds (distance) P-C4' energy: -26.094
flat angles C4'-P-C4' energy: -27.509
flat angles P-C4'-P energy: -23.772
tors. eta vs tors. theta energy: -48.863
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -534.460770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.460770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.665104 (E_RNA)
where:
Base-Base interactions energy: -384.804
where: short stacking energy: -148.017
Base-Backbone interact. energy: -0.001
local terms energy: -149.860342
where:
bonds (distance) C4'-P energy: -24.330
bonds (distance) P-C4' energy: -24.510
flat angles C4'-P-C4' energy: -26.640
flat angles P-C4'-P energy: -28.194
tors. eta vs tors. theta energy: -46.187
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: 7
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -545.611057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.611057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.821332 (E_RNA)
where:
Base-Base interactions energy: -390.772
where: short stacking energy: -161.836
Base-Backbone interact. energy: -0.002
local terms energy: -155.047990
where:
bonds (distance) C4'-P energy: -30.765
bonds (distance) P-C4' energy: -23.187
flat angles C4'-P-C4' energy: -31.957
flat angles P-C4'-P energy: -19.703
tors. eta vs tors. theta energy: -49.436
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: 8, replica: 9
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -516.718826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.718826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.605172 (E_RNA)
where:
Base-Base interactions energy: -377.049
where: short stacking energy: -147.888
Base-Backbone interact. energy: 0.025
local terms energy: -140.581224
where:
bonds (distance) C4'-P energy: -17.917
bonds (distance) P-C4' energy: -25.115
flat angles C4'-P-C4' energy: -30.273
flat angles P-C4'-P energy: -20.264
tors. eta vs tors. theta energy: -47.012
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: 9, replica: 5
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -512.992689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.992689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.392332 (E_RNA)
where:
Base-Base interactions energy: -373.474
where: short stacking energy: -137.773
Base-Backbone interact. energy: -0.001
local terms energy: -139.926921
where:
bonds (distance) C4'-P energy: -22.409
bonds (distance) P-C4' energy: -25.877
flat angles C4'-P-C4' energy: -29.745
flat angles P-C4'-P energy: -18.286
tors. eta vs tors. theta energy: -43.611
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -502.289033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.289033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.547100 (E_RNA)
where:
Base-Base interactions energy: -365.839
where: short stacking energy: -149.277
Base-Backbone interact. energy: -0.002
local terms energy: -136.705527
where:
bonds (distance) C4'-P energy: -22.157
bonds (distance) P-C4' energy: -15.330
flat angles C4'-P-C4' energy: -29.989
flat angles P-C4'-P energy: -22.229
tors. eta vs tors. theta energy: -47.000
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -579.306442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.306442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.341896 (E_RNA)
where:
Base-Base interactions energy: -419.314
where: short stacking energy: -168.181
Base-Backbone interact. energy: -0.007
local terms energy: -160.020822
where:
bonds (distance) C4'-P energy: -26.577
bonds (distance) P-C4' energy: -25.469
flat angles C4'-P-C4' energy: -31.461
flat angles P-C4'-P energy: -24.636
tors. eta vs tors. theta energy: -51.876
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: 6
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -557.174044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.174044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.513122 (E_RNA)
where:
Base-Base interactions energy: -401.055
where: short stacking energy: -157.319
Base-Backbone interact. energy: 0.507
local terms energy: -156.965437
where:
bonds (distance) C4'-P energy: -18.849
bonds (distance) P-C4' energy: -23.081
flat angles C4'-P-C4' energy: -36.846
flat angles P-C4'-P energy: -28.479
tors. eta vs tors. theta energy: -49.710
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: 3
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -555.201137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.201137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.379022 (E_RNA)
where:
Base-Base interactions energy: -404.024
where: short stacking energy: -164.254
Base-Backbone interact. energy: -0.002
local terms energy: -152.591942
where:
bonds (distance) C4'-P energy: -28.703
bonds (distance) P-C4' energy: -29.163
flat angles C4'-P-C4' energy: -29.749
flat angles P-C4'-P energy: -16.440
tors. eta vs tors. theta energy: -48.537
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -552.571871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.571871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.935487 (E_RNA)
where:
Base-Base interactions energy: -391.071
where: short stacking energy: -158.826
Base-Backbone interact. energy: -0.001
local terms energy: -163.305960
where:
bonds (distance) C4'-P energy: -28.396
bonds (distance) P-C4' energy: -28.596
flat angles C4'-P-C4' energy: -31.653
flat angles P-C4'-P energy: -27.714
tors. eta vs tors. theta energy: -46.946
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -545.502132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.502132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.681954 (E_RNA)
where:
Base-Base interactions energy: -393.582
where: short stacking energy: -152.842
Base-Backbone interact. energy: -0.042
local terms energy: -152.117795
where:
bonds (distance) C4'-P energy: -24.689
bonds (distance) P-C4' energy: -25.791
flat angles C4'-P-C4' energy: -32.554
flat angles P-C4'-P energy: -21.396
tors. eta vs tors. theta energy: -47.688
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -535.353922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.353922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.757014 (E_RNA)
where:
Base-Base interactions energy: -388.598
where: short stacking energy: -146.984
Base-Backbone interact. energy: -0.004
local terms energy: -147.154553
where:
bonds (distance) C4'-P energy: -25.302
bonds (distance) P-C4' energy: -27.749
flat angles C4'-P-C4' energy: -30.383
flat angles P-C4'-P energy: -19.090
tors. eta vs tors. theta energy: -44.629
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -534.009524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.009524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.761800 (E_RNA)
where:
Base-Base interactions energy: -383.255
where: short stacking energy: -158.330
Base-Backbone interact. energy: -0.035
local terms energy: -153.194277
where:
bonds (distance) C4'-P energy: -25.553
bonds (distance) P-C4' energy: -24.316
flat angles C4'-P-C4' energy: -32.257
flat angles P-C4'-P energy: -23.818
tors. eta vs tors. theta energy: -47.250
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -520.020083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.020083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.409005 (E_RNA)
where:
Base-Base interactions energy: -396.159
where: short stacking energy: -155.604
Base-Backbone interact. energy: -0.002
local terms energy: -124.248542
where:
bonds (distance) C4'-P energy: -9.667
bonds (distance) P-C4' energy: -21.723
flat angles C4'-P-C4' energy: -26.392
flat angles P-C4'-P energy: -18.245
tors. eta vs tors. theta energy: -48.221
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: 9, replica: 5
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -513.113230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.113230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.446448 (E_RNA)
where:
Base-Base interactions energy: -376.924
where: short stacking energy: -147.643
Base-Backbone interact. energy: -0.343
local terms energy: -136.179290
where:
bonds (distance) C4'-P energy: -26.312
bonds (distance) P-C4' energy: -15.473
flat angles C4'-P-C4' energy: -28.286
flat angles P-C4'-P energy: -20.604
tors. eta vs tors. theta energy: -45.505
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: 10, replica: 10
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -492.774893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.774893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.966584 (E_RNA)
where:
Base-Base interactions energy: -355.741
where: short stacking energy: -139.285
Base-Backbone interact. energy: -0.002
local terms energy: -137.224053
where:
bonds (distance) C4'-P energy: -22.912
bonds (distance) P-C4' energy: -27.591
flat angles C4'-P-C4' energy: -25.223
flat angles P-C4'-P energy: -19.011
tors. eta vs tors. theta energy: -42.486
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: 4
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -574.663452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.663452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.803637 (E_RNA)
where:
Base-Base interactions energy: -407.159
where: short stacking energy: -164.961
Base-Backbone interact. energy: -0.137
local terms energy: -167.506870
where:
bonds (distance) C4'-P energy: -26.128
bonds (distance) P-C4' energy: -31.960
flat angles C4'-P-C4' energy: -30.023
flat angles P-C4'-P energy: -27.773
tors. eta vs tors. theta energy: -51.623
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -570.662746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.662746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.052771 (E_RNA)
where:
Base-Base interactions energy: -409.944
where: short stacking energy: -167.227
Base-Backbone interact. energy: -0.171
local terms energy: -160.938367
where:
bonds (distance) C4'-P energy: -22.969
bonds (distance) P-C4' energy: -31.323
flat angles C4'-P-C4' energy: -31.299
flat angles P-C4'-P energy: -23.533
tors. eta vs tors. theta energy: -51.813
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: 3
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -551.956732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.956732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.361887 (E_RNA)
where:
Base-Base interactions energy: -396.259
where: short stacking energy: -156.224
Base-Backbone interact. energy: -0.189
local terms energy: -155.914138
where:
bonds (distance) C4'-P energy: -25.576
bonds (distance) P-C4' energy: -28.015
flat angles C4'-P-C4' energy: -31.986
flat angles P-C4'-P energy: -22.533
tors. eta vs tors. theta energy: -47.804
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: 2
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -547.331766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.331766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.939555 (E_RNA)
where:
Base-Base interactions energy: -399.287
where: short stacking energy: -159.758
Base-Backbone interact. energy: -0.166
local terms energy: -148.486724
where:
bonds (distance) C4'-P energy: -18.701
bonds (distance) P-C4' energy: -24.427
flat angles C4'-P-C4' energy: -32.190
flat angles P-C4'-P energy: -23.100
tors. eta vs tors. theta energy: -50.069
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -544.901021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.901021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.235738 (E_RNA)
where:
Base-Base interactions energy: -391.015
where: short stacking energy: -153.008
Base-Backbone interact. energy: -0.020
local terms energy: -154.201020
where:
bonds (distance) C4'-P energy: -27.542
bonds (distance) P-C4' energy: -30.435
flat angles C4'-P-C4' energy: -26.130
flat angles P-C4'-P energy: -23.233
tors. eta vs tors. theta energy: -46.862
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -535.002832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.002832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.288692 (E_RNA)
where:
Base-Base interactions energy: -390.104
where: short stacking energy: -148.952
Base-Backbone interact. energy: -0.093
local terms energy: -145.091023
where:
bonds (distance) C4'-P energy: -22.024
bonds (distance) P-C4' energy: -26.669
flat angles C4'-P-C4' energy: -33.525
flat angles P-C4'-P energy: -15.576
tors. eta vs tors. theta energy: -47.297
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: 7, replica: 9
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -523.031072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.031072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.970174 (E_RNA)
where:
Base-Base interactions energy: -382.005
where: short stacking energy: -148.465
Base-Backbone interact. energy: 0.569
local terms energy: -143.915311
where:
bonds (distance) C4'-P energy: -21.991
bonds (distance) P-C4' energy: -30.495
flat angles C4'-P-C4' energy: -26.531
flat angles P-C4'-P energy: -19.830
tors. eta vs tors. theta energy: -45.068
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -527.002042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.002042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.577273 (E_RNA)
where:
Base-Base interactions energy: -381.278
where: short stacking energy: -146.231
Base-Backbone interact. energy: -0.001
local terms energy: -146.298338
where:
bonds (distance) C4'-P energy: -28.057
bonds (distance) P-C4' energy: -24.244
flat angles C4'-P-C4' energy: -31.782
flat angles P-C4'-P energy: -19.597
tors. eta vs tors. theta energy: -42.618
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: 9, replica: 7
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -519.453203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.453203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.002754 (E_RNA)
where:
Base-Base interactions energy: -375.473
where: short stacking energy: -151.414
Base-Backbone interact. energy: -0.002
local terms energy: -146.770722
where:
bonds (distance) C4'-P energy: -25.324
bonds (distance) P-C4' energy: -18.135
flat angles C4'-P-C4' energy: -28.209
flat angles P-C4'-P energy: -25.993
tors. eta vs tors. theta energy: -49.109
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -512.614404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.614404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.426540 (E_RNA)
where:
Base-Base interactions energy: -367.399
where: short stacking energy: -141.372
Base-Backbone interact. energy: -0.002
local terms energy: -146.025418
where:
bonds (distance) C4'-P energy: -20.956
bonds (distance) P-C4' energy: -26.435
flat angles C4'-P-C4' energy: -34.296
flat angles P-C4'-P energy: -19.460
tors. eta vs tors. theta energy: -44.878
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -578.607516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.607516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.946767 (E_RNA)
where:
Base-Base interactions energy: -416.303
where: short stacking energy: -169.271
Base-Backbone interact. energy: -0.282
local terms energy: -162.360988
where:
bonds (distance) C4'-P energy: -21.336
bonds (distance) P-C4' energy: -31.776
flat angles C4'-P-C4' energy: -35.015
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -50.679
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -565.989457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.989457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.129089 (E_RNA)
where:
Base-Base interactions energy: -414.482
where: short stacking energy: -165.593
Base-Backbone interact. energy: -0.621
local terms energy: -151.025381
where:
bonds (distance) C4'-P energy: -24.561
bonds (distance) P-C4' energy: -20.457
flat angles C4'-P-C4' energy: -28.882
flat angles P-C4'-P energy: -27.385
tors. eta vs tors. theta energy: -49.740
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -563.643225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.643225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.732460 (E_RNA)
where:
Base-Base interactions energy: -403.770
where: short stacking energy: -161.959
Base-Backbone interact. energy: -0.012
local terms energy: -159.949923
where:
bonds (distance) C4'-P energy: -24.643
bonds (distance) P-C4' energy: -29.026
flat angles C4'-P-C4' energy: -34.140
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -49.039
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: 3
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -535.845784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.845784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.050749 (E_RNA)
where:
Base-Base interactions energy: -393.169
where: short stacking energy: -154.423
Base-Backbone interact. energy: 0.858
local terms energy: -143.739674
where:
bonds (distance) C4'-P energy: -23.024
bonds (distance) P-C4' energy: -26.547
flat angles C4'-P-C4' energy: -25.939
flat angles P-C4'-P energy: -20.748
tors. eta vs tors. theta energy: -47.481
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: 5, replica: 1
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -556.252091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.252091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.559924 (E_RNA)
where:
Base-Base interactions energy: -395.808
where: short stacking energy: -154.666
Base-Backbone interact. energy: 0.264
local terms energy: -161.016403
where:
bonds (distance) C4'-P energy: -25.384
bonds (distance) P-C4' energy: -25.059
flat angles C4'-P-C4' energy: -37.344
flat angles P-C4'-P energy: -24.733
tors. eta vs tors. theta energy: -48.495
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -531.165831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.165831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.592280 (E_RNA)
where:
Base-Base interactions energy: -390.649
where: short stacking energy: -152.022
Base-Backbone interact. energy: -0.011
local terms energy: -140.932685
where:
bonds (distance) C4'-P energy: -17.933
bonds (distance) P-C4' energy: -27.391
flat angles C4'-P-C4' energy: -29.746
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -45.239
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: 5
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -531.506704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.506704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.028829 (E_RNA)
where:
Base-Base interactions energy: -377.624
where: short stacking energy: -146.211
Base-Backbone interact. energy: -0.034
local terms energy: -155.300924
where:
bonds (distance) C4'-P energy: -28.985
bonds (distance) P-C4' energy: -25.416
flat angles C4'-P-C4' energy: -28.956
flat angles P-C4'-P energy: -23.992
tors. eta vs tors. theta energy: -47.953
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -515.753302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.753302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.051279 (E_RNA)
where:
Base-Base interactions energy: -375.042
where: short stacking energy: -141.960
Base-Backbone interact. energy: -0.026
local terms energy: -142.838662
where:
bonds (distance) C4'-P energy: -27.430
bonds (distance) P-C4' energy: -23.855
flat angles C4'-P-C4' energy: -23.994
flat angles P-C4'-P energy: -18.904
tors. eta vs tors. theta energy: -48.657
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -518.910993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.910993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.256298 (E_RNA)
where:
Base-Base interactions energy: -376.865
where: short stacking energy: -146.560
Base-Backbone interact. energy: -0.324
local terms energy: -142.068020
where:
bonds (distance) C4'-P energy: -23.964
bonds (distance) P-C4' energy: -22.625
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -18.664
tors. eta vs tors. theta energy: -44.262
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: 10, replica: 7
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -510.923767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.923767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.553993 (E_RNA)
where:
Base-Base interactions energy: -374.216
where: short stacking energy: -146.577
Base-Backbone interact. energy: -0.857
local terms energy: -136.480691
where:
bonds (distance) C4'-P energy: -25.238
bonds (distance) P-C4' energy: -21.862
flat angles C4'-P-C4' energy: -25.512
flat angles P-C4'-P energy: -20.850
tors. eta vs tors. theta energy: -43.019
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -584.176123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.176123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.617408 (E_RNA)
where:
Base-Base interactions energy: -417.796
where: short stacking energy: -169.925
Base-Backbone interact. energy: -0.018
local terms energy: -166.803049
where:
bonds (distance) C4'-P energy: -25.495
bonds (distance) P-C4' energy: -30.459
flat angles C4'-P-C4' energy: -33.969
flat angles P-C4'-P energy: -26.884
tors. eta vs tors. theta energy: -49.997
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -569.486860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.486860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.717602 (E_RNA)
where:
Base-Base interactions energy: -406.135
where: short stacking energy: -169.792
Base-Backbone interact. energy: -0.019
local terms energy: -163.563422
where:
bonds (distance) C4'-P energy: -22.832
bonds (distance) P-C4' energy: -32.553
flat angles C4'-P-C4' energy: -34.353
flat angles P-C4'-P energy: -23.906
tors. eta vs tors. theta energy: -49.919
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: 6
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -549.039840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.039840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.417790 (E_RNA)
where:
Base-Base interactions energy: -395.321
where: short stacking energy: -154.774
Base-Backbone interact. energy: -0.006
local terms energy: -154.091190
where:
bonds (distance) C4'-P energy: -30.969
bonds (distance) P-C4' energy: -20.330
flat angles C4'-P-C4' energy: -33.751
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -47.662
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -563.146599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.146599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.203497 (E_RNA)
where:
Base-Base interactions energy: -410.429
where: short stacking energy: -160.168
Base-Backbone interact. energy: -0.000
local terms energy: -152.773880
where:
bonds (distance) C4'-P energy: -20.845
bonds (distance) P-C4' energy: -26.302
flat angles C4'-P-C4' energy: -32.846
flat angles P-C4'-P energy: -25.973
tors. eta vs tors. theta energy: -46.807
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: 5, replica: 3
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -550.445740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.445740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.611972 (E_RNA)
where:
Base-Base interactions energy: -402.510
where: short stacking energy: -159.572
Base-Backbone interact. energy: -0.008
local terms energy: -148.093434
where:
bonds (distance) C4'-P energy: -25.476
bonds (distance) P-C4' energy: -22.608
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -20.736
tors. eta vs tors. theta energy: -47.654
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: 5
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -534.295096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.295096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.799578 (E_RNA)
where:
Base-Base interactions energy: -392.335
where: short stacking energy: -151.214
Base-Backbone interact. energy: -0.498
local terms energy: -142.136224
where:
bonds (distance) C4'-P energy: -22.766
bonds (distance) P-C4' energy: -25.646
flat angles C4'-P-C4' energy: -24.310
flat angles P-C4'-P energy: -23.934
tors. eta vs tors. theta energy: -45.481
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -519.627145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.627145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.292214 (E_RNA)
where:
Base-Base interactions energy: -380.261
where: short stacking energy: -149.120
Base-Backbone interact. energy: 0.927
local terms energy: -140.958760
where:
bonds (distance) C4'-P energy: -20.927
bonds (distance) P-C4' energy: -25.604
flat angles C4'-P-C4' energy: -25.926
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -45.746
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -533.413367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.413367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.657601 (E_RNA)
where:
Base-Base interactions energy: -396.249
where: short stacking energy: -155.905
Base-Backbone interact. energy: -0.002
local terms energy: -137.406238
where:
bonds (distance) C4'-P energy: -20.463
bonds (distance) P-C4' energy: -18.161
flat angles C4'-P-C4' energy: -29.412
flat angles P-C4'-P energy: -24.518
tors. eta vs tors. theta energy: -44.852
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: 9, replica: 9
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -504.907663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.907663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.794421 (E_RNA)
where:
Base-Base interactions energy: -364.958
where: short stacking energy: -140.570
Base-Backbone interact. energy: -0.034
local terms energy: -140.954632
where:
bonds (distance) C4'-P energy: -30.523
bonds (distance) P-C4' energy: -18.854
flat angles C4'-P-C4' energy: -24.941
flat angles P-C4'-P energy: -24.396
tors. eta vs tors. theta energy: -42.240
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -496.508844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.508844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.489451 (E_RNA)
where:
Base-Base interactions energy: -367.866
where: short stacking energy: -147.348
Base-Backbone interact. energy: -0.002
local terms energy: -129.621118
where:
bonds (distance) C4'-P energy: -19.938
bonds (distance) P-C4' energy: -20.638
flat angles C4'-P-C4' energy: -24.560
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -44.123
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -567.407182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.407182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.518665 (E_RNA)
where:
Base-Base interactions energy: -407.229
where: short stacking energy: -161.905
Base-Backbone interact. energy: -0.000
local terms energy: -160.288869
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -29.673
flat angles C4'-P-C4' energy: -33.641
flat angles P-C4'-P energy: -25.472
tors. eta vs tors. theta energy: -46.365
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: 2
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -573.730820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.730820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.106686 (E_RNA)
where:
Base-Base interactions energy: -411.152
where: short stacking energy: -167.625
Base-Backbone interact. energy: -0.044
local terms energy: -162.911594
where:
bonds (distance) C4'-P energy: -31.867
bonds (distance) P-C4' energy: -27.876
flat angles C4'-P-C4' energy: -31.821
flat angles P-C4'-P energy: -22.218
tors. eta vs tors. theta energy: -49.129
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: 1
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -549.831022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.831022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.881037 (E_RNA)
where:
Base-Base interactions energy: -399.144
where: short stacking energy: -151.230
Base-Backbone interact. energy: -0.006
local terms energy: -150.731811
where:
bonds (distance) C4'-P energy: -30.341
bonds (distance) P-C4' energy: -27.568
flat angles C4'-P-C4' energy: -26.392
flat angles P-C4'-P energy: -19.234
tors. eta vs tors. theta energy: -47.196
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: 6
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -543.695875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.695875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.899525 (E_RNA)
where:
Base-Base interactions energy: -394.268
where: short stacking energy: -154.113
Base-Backbone interact. energy: -0.001
local terms energy: -149.629872
where:
bonds (distance) C4'-P energy: -20.508
bonds (distance) P-C4' energy: -30.483
flat angles C4'-P-C4' energy: -26.359
flat angles P-C4'-P energy: -24.684
tors. eta vs tors. theta energy: -47.596
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -549.187810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.187810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.360787 (E_RNA)
where:
Base-Base interactions energy: -396.937
where: short stacking energy: -153.917
Base-Backbone interact. energy: -0.004
local terms energy: -153.368278
where:
bonds (distance) C4'-P energy: -29.155
bonds (distance) P-C4' energy: -21.237
flat angles C4'-P-C4' energy: -30.867
flat angles P-C4'-P energy: -23.992
tors. eta vs tors. theta energy: -48.116
Dist. restrs. and SS energy: 0.173 (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: 5
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -532.224735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.224735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.517706 (E_RNA)
where:
Base-Base interactions energy: -387.472
where: short stacking energy: -154.924
Base-Backbone interact. energy: -0.052
local terms energy: -145.307763
where:
bonds (distance) C4'-P energy: -24.274
bonds (distance) P-C4' energy: -26.513
flat angles C4'-P-C4' energy: -27.104
flat angles P-C4'-P energy: -22.929
tors. eta vs tors. theta energy: -44.488
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -525.220913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.220913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.781428 (E_RNA)
where:
Base-Base interactions energy: -377.250
where: short stacking energy: -152.476
Base-Backbone interact. energy: -0.002
local terms energy: -148.854052
where:
bonds (distance) C4'-P energy: -27.349
bonds (distance) P-C4' energy: -25.393
flat angles C4'-P-C4' energy: -25.034
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -48.980
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -525.080562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.080562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.284276 (E_RNA)
where:
Base-Base interactions energy: -378.698
where: short stacking energy: -141.277
Base-Backbone interact. energy: -0.007
local terms energy: -146.578629
where:
bonds (distance) C4'-P energy: -22.424
bonds (distance) P-C4' energy: -29.714
flat angles C4'-P-C4' energy: -28.929
flat angles P-C4'-P energy: -19.681
tors. eta vs tors. theta energy: -45.830
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: 7
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -511.972096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.972096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.258965 (E_RNA)
where:
Base-Base interactions energy: -374.466
where: short stacking energy: -141.844
Base-Backbone interact. energy: -0.007
local terms energy: -137.785449
where:
bonds (distance) C4'-P energy: -26.628
bonds (distance) P-C4' energy: -17.123
flat angles C4'-P-C4' energy: -24.686
flat angles P-C4'-P energy: -24.694
tors. eta vs tors. theta energy: -44.654
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: 10, replica: 9
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -488.507567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.507567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.071060 (E_RNA)
where:
Base-Base interactions energy: -365.604
where: short stacking energy: -136.995
Base-Backbone interact. energy: -0.126
local terms energy: -123.569190
where:
bonds (distance) C4'-P energy: -21.401
bonds (distance) P-C4' energy: -20.755
flat angles C4'-P-C4' energy: -22.787
flat angles P-C4'-P energy: -18.160
tors. eta vs tors. theta energy: -40.467
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -571.370369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.370369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.615337 (E_RNA)
where:
Base-Base interactions energy: -408.288
where: short stacking energy: -159.465
Base-Backbone interact. energy: -0.064
local terms energy: -163.263023
where:
bonds (distance) C4'-P energy: -27.568
bonds (distance) P-C4' energy: -29.604
flat angles C4'-P-C4' energy: -30.487
flat angles P-C4'-P energy: -23.765
tors. eta vs tors. theta energy: -51.840
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -576.018824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.018824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.226977 (E_RNA)
where:
Base-Base interactions energy: -417.354
where: short stacking energy: -168.712
Base-Backbone interact. energy: -0.004
local terms energy: -158.868173
where:
bonds (distance) C4'-P energy: -28.958
bonds (distance) P-C4' energy: -23.187
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -24.263
tors. eta vs tors. theta energy: -50.184
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: 2
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -557.020041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.020041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.566551 (E_RNA)
where:
Base-Base interactions energy: -394.467
where: short stacking energy: -162.561
Base-Backbone interact. energy: -0.011
local terms energy: -163.088977
where:
bonds (distance) C4'-P energy: -27.514
bonds (distance) P-C4' energy: -28.479
flat angles C4'-P-C4' energy: -33.863
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -49.729
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -547.319263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.319263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.993470 (E_RNA)
where:
Base-Base interactions energy: -398.584
where: short stacking energy: -156.634
Base-Backbone interact. energy: -0.124
local terms energy: -149.286103
where:
bonds (distance) C4'-P energy: -25.898
bonds (distance) P-C4' energy: -25.980
flat angles C4'-P-C4' energy: -28.634
flat angles P-C4'-P energy: -21.716
tors. eta vs tors. theta energy: -47.057
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -546.532997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.532997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.624479 (E_RNA)
where:
Base-Base interactions energy: -395.561
where: short stacking energy: -164.157
Base-Backbone interact. energy: -0.008
local terms energy: -151.055872
where:
bonds (distance) C4'-P energy: -22.036
bonds (distance) P-C4' energy: -24.644
flat angles C4'-P-C4' energy: -29.351
flat angles P-C4'-P energy: -24.692
tors. eta vs tors. theta energy: -50.332
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: 5
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -535.514490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.514490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.175859 (E_RNA)
where:
Base-Base interactions energy: -380.825
where: short stacking energy: -146.208
Base-Backbone interact. energy: -0.005
local terms energy: -155.346059
where:
bonds (distance) C4'-P energy: -21.342
bonds (distance) P-C4' energy: -31.833
flat angles C4'-P-C4' energy: -27.099
flat angles P-C4'-P energy: -26.099
tors. eta vs tors. theta energy: -48.974
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: 10
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -526.275518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.275518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.451025 (E_RNA)
where:
Base-Base interactions energy: -380.429
where: short stacking energy: -149.525
Base-Backbone interact. energy: -0.336
local terms energy: -145.768799
where:
bonds (distance) C4'-P energy: -28.421
bonds (distance) P-C4' energy: -26.289
flat angles C4'-P-C4' energy: -28.491
flat angles P-C4'-P energy: -17.350
tors. eta vs tors. theta energy: -45.218
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -523.161483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.161483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.664514 (E_RNA)
where:
Base-Base interactions energy: -378.812
where: short stacking energy: -144.200
Base-Backbone interact. energy: -0.604
local terms energy: -144.248484
where:
bonds (distance) C4'-P energy: -17.079
bonds (distance) P-C4' energy: -31.401
flat angles C4'-P-C4' energy: -30.757
flat angles P-C4'-P energy: -18.466
tors. eta vs tors. theta energy: -46.545
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -508.194844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.194844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.598297 (E_RNA)
where:
Base-Base interactions energy: -366.290
where: short stacking energy: -145.530
Base-Backbone interact. energy: -0.002
local terms energy: -142.306834
where:
bonds (distance) C4'-P energy: -24.736
bonds (distance) P-C4' energy: -23.964
flat angles C4'-P-C4' energy: -29.241
flat angles P-C4'-P energy: -18.151
tors. eta vs tors. theta energy: -46.215
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -490.327234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.327234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.742523 (E_RNA)
where:
Base-Base interactions energy: -362.526
where: short stacking energy: -136.539
Base-Backbone interact. energy: -0.006
local terms energy: -128.210527
where:
bonds (distance) C4'-P energy: -20.100
bonds (distance) P-C4' energy: -17.228
flat angles C4'-P-C4' energy: -29.764
flat angles P-C4'-P energy: -19.755
tors. eta vs tors. theta energy: -41.364
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: 1, replica: 1
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -577.179086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.179086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.262482 (E_RNA)
where:
Base-Base interactions energy: -415.322
where: short stacking energy: -166.712
Base-Backbone interact. energy: -0.024
local terms energy: -161.915914
where:
bonds (distance) C4'-P energy: -24.566
bonds (distance) P-C4' energy: -28.178
flat angles C4'-P-C4' energy: -34.320
flat angles P-C4'-P energy: -24.774
tors. eta vs tors. theta energy: -50.078
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: 4
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -569.187894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.187894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.415205 (E_RNA)
where:
Base-Base interactions energy: -402.577
where: short stacking energy: -158.495
Base-Backbone interact. energy: -0.111
local terms energy: -166.727107
where:
bonds (distance) C4'-P energy: -29.844
bonds (distance) P-C4' energy: -32.451
flat angles C4'-P-C4' energy: -33.781
flat angles P-C4'-P energy: -23.003
tors. eta vs tors. theta energy: -47.648
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -556.650613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.650613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.793875 (E_RNA)
where:
Base-Base interactions energy: -402.803
where: short stacking energy: -161.817
Base-Backbone interact. energy: -0.018
local terms energy: -154.120912
where:
bonds (distance) C4'-P energy: -20.757
bonds (distance) P-C4' energy: -30.192
flat angles C4'-P-C4' energy: -31.287
flat angles P-C4'-P energy: -22.403
tors. eta vs tors. theta energy: -49.481
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -551.637957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.637957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.722872 (E_RNA)
where:
Base-Base interactions energy: -394.890
where: short stacking energy: -150.910
Base-Backbone interact. energy: -0.049
local terms energy: -157.179730
where:
bonds (distance) C4'-P energy: -22.699
bonds (distance) P-C4' energy: -32.065
flat angles C4'-P-C4' energy: -34.419
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -45.056
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -535.760568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.760568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.009237 (E_RNA)
where:
Base-Base interactions energy: -392.084
where: short stacking energy: -152.522
Base-Backbone interact. energy: -0.148
local terms energy: -143.777034
where:
bonds (distance) C4'-P energy: -16.954
bonds (distance) P-C4' energy: -24.340
flat angles C4'-P-C4' energy: -31.280
flat angles P-C4'-P energy: -23.219
tors. eta vs tors. theta energy: -47.983
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: 6
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -545.818384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.818384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.942126 (E_RNA)
where:
Base-Base interactions energy: -397.979
where: short stacking energy: -160.674
Base-Backbone interact. energy: -0.160
local terms energy: -147.803523
where:
bonds (distance) C4'-P energy: -19.054
bonds (distance) P-C4' energy: -23.224
flat angles C4'-P-C4' energy: -31.202
flat angles P-C4'-P energy: -24.521
tors. eta vs tors. theta energy: -49.803
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: 7, replica: 7
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -527.167248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.167248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.413630 (E_RNA)
where:
Base-Base interactions energy: -374.382
where: short stacking energy: -143.573
Base-Backbone interact. energy: -0.002
local terms energy: -153.029407
where:
bonds (distance) C4'-P energy: -31.217
bonds (distance) P-C4' energy: -26.821
flat angles C4'-P-C4' energy: -24.513
flat angles P-C4'-P energy: -22.966
tors. eta vs tors. theta energy: -47.513
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: 10
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -519.347997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.347997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.971780 (E_RNA)
where:
Base-Base interactions energy: -389.030
where: short stacking energy: -159.557
Base-Backbone interact. energy: -0.849
local terms energy: -131.106123
where:
bonds (distance) C4'-P energy: -17.509
bonds (distance) P-C4' energy: -26.665
flat angles C4'-P-C4' energy: -22.225
flat angles P-C4'-P energy: -17.489
tors. eta vs tors. theta energy: -47.217
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -508.692817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.692817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.105193 (E_RNA)
where:
Base-Base interactions energy: -362.749
where: short stacking energy: -141.073
Base-Backbone interact. energy: -0.013
local terms energy: -146.343511
where:
bonds (distance) C4'-P energy: -18.870
bonds (distance) P-C4' energy: -23.747
flat angles C4'-P-C4' energy: -33.481
flat angles P-C4'-P energy: -24.894
tors. eta vs tors. theta energy: -45.352
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: 10, replica: 9
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -502.890929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.890929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.348328 (E_RNA)
where:
Base-Base interactions energy: -358.193
where: short stacking energy: -147.899
Base-Backbone interact. energy: -0.165
local terms energy: -145.990329
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -30.409
flat angles C4'-P-C4' energy: -27.081
flat angles P-C4'-P energy: -24.505
tors. eta vs tors. theta energy: -43.059
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -582.131180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.131180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.250603 (E_RNA)
where:
Base-Base interactions energy: -419.429
where: short stacking energy: -170.060
Base-Backbone interact. energy: -0.001
local terms energy: -163.119162
where:
bonds (distance) C4'-P energy: -27.858
bonds (distance) P-C4' energy: -28.444
flat angles C4'-P-C4' energy: -31.710
flat angles P-C4'-P energy: -24.340
tors. eta vs tors. theta energy: -50.767
Dist. restrs. and SS energy: 0.119 (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: 2
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -567.564132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.564132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.790120 (E_RNA)
where:
Base-Base interactions energy: -403.240
where: short stacking energy: -161.785
Base-Backbone interact. energy: -0.001
local terms energy: -164.549180
where:
bonds (distance) C4'-P energy: -26.447
bonds (distance) P-C4' energy: -25.396
flat angles C4'-P-C4' energy: -35.000
flat angles P-C4'-P energy: -27.389
tors. eta vs tors. theta energy: -50.318
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: 4
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -556.620729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.620729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.916097 (E_RNA)
where:
Base-Base interactions energy: -391.339
where: short stacking energy: -155.897
Base-Backbone interact. energy: -0.017
local terms energy: -165.560733
where:
bonds (distance) C4'-P energy: -29.164
bonds (distance) P-C4' energy: -31.122
flat angles C4'-P-C4' energy: -32.990
flat angles P-C4'-P energy: -25.081
tors. eta vs tors. theta energy: -47.204
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: 5
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -556.697791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.697791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.681146 (E_RNA)
where:
Base-Base interactions energy: -401.362
where: short stacking energy: -159.875
Base-Backbone interact. energy: -0.050
local terms energy: -156.972794
where:
bonds (distance) C4'-P energy: -21.644
bonds (distance) P-C4' energy: -30.884
flat angles C4'-P-C4' energy: -31.455
flat angles P-C4'-P energy: -24.446
tors. eta vs tors. theta energy: -48.543
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -530.169123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.169123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.503754 (E_RNA)
where:
Base-Base interactions energy: -380.358
where: short stacking energy: -142.157
Base-Backbone interact. energy: -0.005
local terms energy: -150.141323
where:
bonds (distance) C4'-P energy: -21.339
bonds (distance) P-C4' energy: -29.422
flat angles C4'-P-C4' energy: -30.253
flat angles P-C4'-P energy: -21.941
tors. eta vs tors. theta energy: -47.187
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -549.364251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.364251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.838929 (E_RNA)
where:
Base-Base interactions energy: -399.636
where: short stacking energy: -158.141
Base-Backbone interact. energy: -0.178
local terms energy: -150.025157
where:
bonds (distance) C4'-P energy: -24.820
bonds (distance) P-C4' energy: -27.527
flat angles C4'-P-C4' energy: -30.991
flat angles P-C4'-P energy: -19.369
tors. eta vs tors. theta energy: -47.319
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: 6
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -545.238675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.238675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.550356 (E_RNA)
where:
Base-Base interactions energy: -396.362
where: short stacking energy: -160.649
Base-Backbone interact. energy: -0.007
local terms energy: -149.181327
where:
bonds (distance) C4'-P energy: -23.134
bonds (distance) P-C4' energy: -26.933
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -21.369
tors. eta vs tors. theta energy: -49.298
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: 8
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -513.061171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.061171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.957308 (E_RNA)
where:
Base-Base interactions energy: -373.510
where: short stacking energy: -137.102
Base-Backbone interact. energy: -0.046
local terms energy: -140.401485
where:
bonds (distance) C4'-P energy: -20.077
bonds (distance) P-C4' energy: -26.020
flat angles C4'-P-C4' energy: -31.408
flat angles P-C4'-P energy: -20.143
tors. eta vs tors. theta energy: -42.753
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -520.796871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.796871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.513505 (E_RNA)
where:
Base-Base interactions energy: -372.853
where: short stacking energy: -146.325
Base-Backbone interact. energy: 0.148
local terms energy: -148.808176
where:
bonds (distance) C4'-P energy: -22.345
bonds (distance) P-C4' energy: -26.173
flat angles C4'-P-C4' energy: -29.053
flat angles P-C4'-P energy: -25.667
tors. eta vs tors. theta energy: -45.569
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -470.386319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.386319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.470080 (E_RNA)
where:
Base-Base interactions energy: -347.206
where: short stacking energy: -130.769
Base-Backbone interact. energy: -0.088
local terms energy: -124.318343
where:
bonds (distance) C4'-P energy: -18.965
bonds (distance) P-C4' energy: -24.226
flat angles C4'-P-C4' energy: -25.318
flat angles P-C4'-P energy: -14.696
tors. eta vs tors. theta energy: -41.114
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -569.454985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.454985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.578386 (E_RNA)
where:
Base-Base interactions energy: -406.769
where: short stacking energy: -162.118
Base-Backbone interact. energy: -0.043
local terms energy: -164.418243
where:
bonds (distance) C4'-P energy: -31.406
bonds (distance) P-C4' energy: -28.970
flat angles C4'-P-C4' energy: -33.270
flat angles P-C4'-P energy: -22.069
tors. eta vs tors. theta energy: -48.703
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -571.421026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.421026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.755970 (E_RNA)
where:
Base-Base interactions energy: -410.107
where: short stacking energy: -165.451
Base-Backbone interact. energy: -0.168
local terms energy: -161.481651
where:
bonds (distance) C4'-P energy: -28.617
bonds (distance) P-C4' energy: -31.785
flat angles C4'-P-C4' energy: -26.194
flat angles P-C4'-P energy: -25.083
tors. eta vs tors. theta energy: -49.802
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -551.371702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.371702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.658488 (E_RNA)
where:
Base-Base interactions energy: -396.478
where: short stacking energy: -157.344
Base-Backbone interact. energy: -0.006
local terms energy: -155.173992
where:
bonds (distance) C4'-P energy: -20.964
bonds (distance) P-C4' energy: -34.990
flat angles C4'-P-C4' energy: -25.405
flat angles P-C4'-P energy: -21.859
tors. eta vs tors. theta energy: -51.957
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: 4, replica: 5
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -548.571473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.571473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.321043 (E_RNA)
where:
Base-Base interactions energy: -390.430
where: short stacking energy: -155.160
Base-Backbone interact. energy: -0.148
local terms energy: -160.673632
where:
bonds (distance) C4'-P energy: -29.628
bonds (distance) P-C4' energy: -31.672
flat angles C4'-P-C4' energy: -31.717
flat angles P-C4'-P energy: -23.102
tors. eta vs tors. theta energy: -44.555
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -524.897912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.897912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.635618 (E_RNA)
where:
Base-Base interactions energy: -385.102
where: short stacking energy: -146.843
Base-Backbone interact. energy: -0.003
local terms energy: -140.530733
where:
bonds (distance) C4'-P energy: -22.774
bonds (distance) P-C4' energy: -22.563
flat angles C4'-P-C4' energy: -26.008
flat angles P-C4'-P energy: -23.639
tors. eta vs tors. theta energy: -45.547
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -544.715787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.715787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.104782 (E_RNA)
where:
Base-Base interactions energy: -396.353
where: short stacking energy: -162.283
Base-Backbone interact. energy: -0.575
local terms energy: -149.177215
where:
bonds (distance) C4'-P energy: -26.596
bonds (distance) P-C4' energy: -23.482
flat angles C4'-P-C4' energy: -29.382
flat angles P-C4'-P energy: -21.417
tors. eta vs tors. theta energy: -48.302
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -517.144199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.144199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.551269 (E_RNA)
where:
Base-Base interactions energy: -374.750
where: short stacking energy: -142.389
Base-Backbone interact. energy: -0.190
local terms energy: -142.611549
where:
bonds (distance) C4'-P energy: -20.539
bonds (distance) P-C4' energy: -27.497
flat angles C4'-P-C4' energy: -32.071
flat angles P-C4'-P energy: -18.677
tors. eta vs tors. theta energy: -43.828
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -514.278571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.278571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.625455 (E_RNA)
where:
Base-Base interactions energy: -376.367
where: short stacking energy: -142.854
Base-Backbone interact. energy: 0.824
local terms energy: -139.082763
where:
bonds (distance) C4'-P energy: -16.248
bonds (distance) P-C4' energy: -23.243
flat angles C4'-P-C4' energy: -30.499
flat angles P-C4'-P energy: -23.710
tors. eta vs tors. theta energy: -45.383
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -512.725027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.725027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.836442 (E_RNA)
where:
Base-Base interactions energy: -378.327
where: short stacking energy: -151.431
Base-Backbone interact. energy: -0.582
local terms energy: -134.927416
where:
bonds (distance) C4'-P energy: -24.223
bonds (distance) P-C4' energy: -19.965
flat angles C4'-P-C4' energy: -28.209
flat angles P-C4'-P energy: -16.672
tors. eta vs tors. theta energy: -45.858
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -492.094716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.094716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.597426 (E_RNA)
where:
Base-Base interactions energy: -363.477
where: short stacking energy: -139.619
Base-Backbone interact. energy: -0.017
local terms energy: -129.598160
where:
bonds (distance) C4'-P energy: -13.457
bonds (distance) P-C4' energy: -25.406
flat angles C4'-P-C4' energy: -28.915
flat angles P-C4'-P energy: -17.866
tors. eta vs tors. theta energy: -43.955
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -574.692404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.692404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.887328 (E_RNA)
where:
Base-Base interactions energy: -408.818
where: short stacking energy: -162.477
Base-Backbone interact. energy: -0.004
local terms energy: -166.152669
where:
bonds (distance) C4'-P energy: -26.493
bonds (distance) P-C4' energy: -29.746
flat angles C4'-P-C4' energy: -35.887
flat angles P-C4'-P energy: -24.043
tors. eta vs tors. theta energy: -49.984
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -563.561907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.561907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.644010 (E_RNA)
where:
Base-Base interactions energy: -408.883
where: short stacking energy: -168.918
Base-Backbone interact. energy: -0.049
local terms energy: -154.711676
where:
bonds (distance) C4'-P energy: -26.363
bonds (distance) P-C4' energy: -28.845
flat angles C4'-P-C4' energy: -30.521
flat angles P-C4'-P energy: -16.258
tors. eta vs tors. theta energy: -52.725
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: 371
Temperature: 1.000000
Total energy: -556.987839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.987839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.155888 (E_RNA)
where:
Base-Base interactions energy: -401.323
where: short stacking energy: -160.673
Base-Backbone interact. energy: -0.025
local terms energy: -155.807976
where:
bonds (distance) C4'-P energy: -31.322
bonds (distance) P-C4' energy: -26.760
flat angles C4'-P-C4' energy: -23.914
flat angles P-C4'-P energy: -24.616
tors. eta vs tors. theta energy: -49.195
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: 4, replica: 5
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -541.808667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.808667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.952828 (E_RNA)
where:
Base-Base interactions energy: -392.105
where: short stacking energy: -152.709
Base-Backbone interact. energy: -0.214
local terms energy: -149.689175
where:
bonds (distance) C4'-P energy: -23.842
bonds (distance) P-C4' energy: -23.667
flat angles C4'-P-C4' energy: -32.405
flat angles P-C4'-P energy: -20.544
tors. eta vs tors. theta energy: -49.231
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -549.002706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.002706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.186070 (E_RNA)
where:
Base-Base interactions energy: -393.690
where: short stacking energy: -159.564
Base-Backbone interact. energy: -0.011
local terms energy: -155.485100
where:
bonds (distance) C4'-P energy: -27.707
bonds (distance) P-C4' energy: -24.084
flat angles C4'-P-C4' energy: -31.519
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -49.229
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: 6, replica: 8
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -516.059719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.059719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.484144 (E_RNA)
where:
Base-Base interactions energy: -379.201
where: short stacking energy: -147.265
Base-Backbone interact. energy: -0.228
local terms energy: -137.666350
where:
bonds (distance) C4'-P energy: -24.552
bonds (distance) P-C4' energy: -24.722
flat angles C4'-P-C4' energy: -26.637
flat angles P-C4'-P energy: -17.602
tors. eta vs tors. theta energy: -44.153
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -538.066739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.066739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.613845 (E_RNA)
where:
Base-Base interactions energy: -383.532
where: short stacking energy: -152.641
Base-Backbone interact. energy: -0.089
local terms energy: -154.992355
where:
bonds (distance) C4'-P energy: -31.179
bonds (distance) P-C4' energy: -23.300
flat angles C4'-P-C4' energy: -30.671
flat angles P-C4'-P energy: -24.486
tors. eta vs tors. theta energy: -45.356
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -509.383305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.383305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.115880 (E_RNA)
where:
Base-Base interactions energy: -380.373
where: short stacking energy: -145.858
Base-Backbone interact. energy: -0.011
local terms energy: -131.452978
where:
bonds (distance) C4'-P energy: -24.033
bonds (distance) P-C4' energy: -16.385
flat angles C4'-P-C4' energy: -28.990
flat angles P-C4'-P energy: -16.772
tors. eta vs tors. theta energy: -45.273
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -487.332673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.332673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.005196 (E_RNA)
where:
Base-Base interactions energy: -361.756
where: short stacking energy: -136.435
Base-Backbone interact. energy: -0.162
local terms energy: -126.087287
where:
bonds (distance) C4'-P energy: -19.098
bonds (distance) P-C4' energy: -22.376
flat angles C4'-P-C4' energy: -21.755
flat angles P-C4'-P energy: -19.983
tors. eta vs tors. theta energy: -42.875
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -489.463346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.463346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.659484 (E_RNA)
where:
Base-Base interactions energy: -360.484
where: short stacking energy: -137.294
Base-Backbone interact. energy: -0.240
local terms energy: -131.754874
where:
bonds (distance) C4'-P energy: -24.697
bonds (distance) P-C4' energy: -22.438
flat angles C4'-P-C4' energy: -27.222
flat angles P-C4'-P energy: -14.162
tors. eta vs tors. theta energy: -43.235
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.819 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -577.604808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.604808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.827016 (E_RNA)
where:
Base-Base interactions energy: -406.181
where: short stacking energy: -165.435
Base-Backbone interact. energy: -0.032
local terms energy: -171.613891
where:
bonds (distance) C4'-P energy: -29.755
bonds (distance) P-C4' energy: -33.606
flat angles C4'-P-C4' energy: -30.117
flat angles P-C4'-P energy: -26.518
tors. eta vs tors. theta energy: -51.618
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: 2
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -564.934358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.934358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.014258 (E_RNA)
where:
Base-Base interactions energy: -406.927
where: short stacking energy: -160.372
Base-Backbone interact. energy: -0.336
local terms energy: -157.760803
where:
bonds (distance) C4'-P energy: -26.396
bonds (distance) P-C4' energy: -27.638
flat angles C4'-P-C4' energy: -31.571
flat angles P-C4'-P energy: -25.115
tors. eta vs tors. theta energy: -47.041
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -558.916632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.916632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.213909 (E_RNA)
where:
Base-Base interactions energy: -403.462
where: short stacking energy: -158.240
Base-Backbone interact. energy: -0.002
local terms energy: -155.750277
where:
bonds (distance) C4'-P energy: -26.500
bonds (distance) P-C4' energy: -30.299
flat angles C4'-P-C4' energy: -25.242
flat angles P-C4'-P energy: -24.872
tors. eta vs tors. theta energy: -48.838
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: 4, replica: 1
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -554.272781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.272781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.865179 (E_RNA)
where:
Base-Base interactions energy: -403.608
where: short stacking energy: -165.559
Base-Backbone interact. energy: -0.004
local terms energy: -151.597511
where:
bonds (distance) C4'-P energy: -25.457
bonds (distance) P-C4' energy: -21.163
flat angles C4'-P-C4' energy: -32.074
flat angles P-C4'-P energy: -22.066
tors. eta vs tors. theta energy: -50.837
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -538.655675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.655675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.014453 (E_RNA)
where:
Base-Base interactions energy: -396.267
where: short stacking energy: -156.478
Base-Backbone interact. energy: -0.004
local terms energy: -142.743437
where:
bonds (distance) C4'-P energy: -25.227
bonds (distance) P-C4' energy: -20.701
flat angles C4'-P-C4' energy: -30.925
flat angles P-C4'-P energy: -18.759
tors. eta vs tors. theta energy: -47.131
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -537.205061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.205061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.320238 (E_RNA)
where:
Base-Base interactions energy: -385.420
where: short stacking energy: -152.441
Base-Backbone interact. energy: -0.867
local terms energy: -151.033079
where:
bonds (distance) C4'-P energy: -26.889
bonds (distance) P-C4' energy: -28.127
flat angles C4'-P-C4' energy: -28.454
flat angles P-C4'-P energy: -19.772
tors. eta vs tors. theta energy: -47.792
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: 7, replica: 10
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -512.365577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.365577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.813444 (E_RNA)
where:
Base-Base interactions energy: -374.843
where: short stacking energy: -140.338
Base-Backbone interact. energy: -0.022
local terms energy: -138.508472
where:
bonds (distance) C4'-P energy: -20.887
bonds (distance) P-C4' energy: -32.683
flat angles C4'-P-C4' energy: -23.113
flat angles P-C4'-P energy: -21.742
tors. eta vs tors. theta energy: -40.083
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -508.246213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.246213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.609591 (E_RNA)
where:
Base-Base interactions energy: -369.047
where: short stacking energy: -143.498
Base-Backbone interact. energy: -0.295
local terms energy: -139.267526
where:
bonds (distance) C4'-P energy: -23.296
bonds (distance) P-C4' energy: -24.452
flat angles C4'-P-C4' energy: -28.879
flat angles P-C4'-P energy: -19.664
tors. eta vs tors. theta energy: -42.976
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: 9
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -504.645795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.645795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.239970 (E_RNA)
where:
Base-Base interactions energy: -369.971
where: short stacking energy: -133.468
Base-Backbone interact. energy: -0.048
local terms energy: -135.392920
where:
bonds (distance) C4'-P energy: -23.156
bonds (distance) P-C4' energy: -28.701
flat angles C4'-P-C4' energy: -28.610
flat angles P-C4'-P energy: -13.483
tors. eta vs tors. theta energy: -41.442
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -496.969013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.969013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.453261 (E_RNA)
where:
Base-Base interactions energy: -363.381
where: short stacking energy: -136.580
Base-Backbone interact. energy: -0.499
local terms energy: -133.573291
where:
bonds (distance) C4'-P energy: -19.643
bonds (distance) P-C4' energy: -27.041
flat angles C4'-P-C4' energy: -28.454
flat angles P-C4'-P energy: -14.297
tors. eta vs tors. theta energy: -44.139
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: 1, replica: 4
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -577.335127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.335127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.463228 (E_RNA)
where:
Base-Base interactions energy: -404.011
where: short stacking energy: -156.954
Base-Backbone interact. energy: -0.002
local terms energy: -173.450465
where:
bonds (distance) C4'-P energy: -28.106
bonds (distance) P-C4' energy: -35.138
flat angles C4'-P-C4' energy: -36.768
flat angles P-C4'-P energy: -28.321
tors. eta vs tors. theta energy: -45.117
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -568.116549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.116549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.510779 (E_RNA)
where:
Base-Base interactions energy: -411.332
where: short stacking energy: -163.068
Base-Backbone interact. energy: -0.005
local terms energy: -157.395475
where:
bonds (distance) C4'-P energy: -26.293
bonds (distance) P-C4' energy: -26.451
flat angles C4'-P-C4' energy: -30.234
flat angles P-C4'-P energy: -23.002
tors. eta vs tors. theta energy: -51.416
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -556.935547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.935547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.235610 (E_RNA)
where:
Base-Base interactions energy: -399.868
where: short stacking energy: -162.382
Base-Backbone interact. energy: -0.078
local terms energy: -157.289696
where:
bonds (distance) C4'-P energy: -24.597
bonds (distance) P-C4' energy: -26.634
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -22.872
tors. eta vs tors. theta energy: -50.574
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: 8
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -553.497160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.497160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.726752 (E_RNA)
where:
Base-Base interactions energy: -398.005
where: short stacking energy: -160.860
Base-Backbone interact. energy: -0.281
local terms energy: -155.440748
where:
bonds (distance) C4'-P energy: -21.979
bonds (distance) P-C4' energy: -27.570
flat angles C4'-P-C4' energy: -31.343
flat angles P-C4'-P energy: -23.719
tors. eta vs tors. theta energy: -50.831
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -544.947775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.947775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.042419 (E_RNA)
where:
Base-Base interactions energy: -392.329
where: short stacking energy: -153.365
Base-Backbone interact. energy: -0.006
local terms energy: -154.614253
where:
bonds (distance) C4'-P energy: -27.802
bonds (distance) P-C4' energy: -30.772
flat angles C4'-P-C4' energy: -23.569
flat angles P-C4'-P energy: -23.430
tors. eta vs tors. theta energy: -49.041
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -534.017173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.017173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.801021 (E_RNA)
where:
Base-Base interactions energy: -395.226
where: short stacking energy: -158.965
Base-Backbone interact. energy: 0.440
local terms energy: -140.014606
where:
bonds (distance) C4'-P energy: -23.301
bonds (distance) P-C4' energy: -21.968
flat angles C4'-P-C4' energy: -28.279
flat angles P-C4'-P energy: -19.356
tors. eta vs tors. theta energy: -47.110
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: 7, replica: 3
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -521.743410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.743410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.389210 (E_RNA)
where:
Base-Base interactions energy: -377.499
where: short stacking energy: -147.095
Base-Backbone interact. energy: 0.884
local terms energy: -145.774709
where:
bonds (distance) C4'-P energy: -22.637
bonds (distance) P-C4' energy: -27.279
flat angles C4'-P-C4' energy: -29.374
flat angles P-C4'-P energy: -20.148
tors. eta vs tors. theta energy: -46.337
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: 9
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -511.550721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.550721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.271026 (E_RNA)
where:
Base-Base interactions energy: -385.583
where: short stacking energy: -150.980
Base-Backbone interact. energy: 1.351
local terms energy: -129.337977
where:
bonds (distance) C4'-P energy: -11.368
bonds (distance) P-C4' energy: -19.748
flat angles C4'-P-C4' energy: -30.246
flat angles P-C4'-P energy: -23.223
tors. eta vs tors. theta energy: -44.754
Dist. restrs. and SS energy: 0.720 (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: 7
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -529.309756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.309756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.633421 (E_RNA)
where:
Base-Base interactions energy: -381.001
where: short stacking energy: -148.308
Base-Backbone interact. energy: -0.578
local terms energy: -148.053884
where:
bonds (distance) C4'-P energy: -15.376
bonds (distance) P-C4' energy: -31.043
flat angles C4'-P-C4' energy: -28.919
flat angles P-C4'-P energy: -25.415
tors. eta vs tors. theta energy: -47.301
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: 10, replica: 6
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -487.498877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.498877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.691276 (E_RNA)
where:
Base-Base interactions energy: -352.418
where: short stacking energy: -134.333
Base-Backbone interact. energy: -0.689
local terms energy: -134.584246
where:
bonds (distance) C4'-P energy: -24.637
bonds (distance) P-C4' energy: -23.574
flat angles C4'-P-C4' energy: -24.959
flat angles P-C4'-P energy: -16.641
tors. eta vs tors. theta energy: -44.775
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: 2
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -569.946641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.946641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.170544 (E_RNA)
where:
Base-Base interactions energy: -413.990
where: short stacking energy: -172.490
Base-Backbone interact. energy: -0.032
local terms energy: -156.849830
where:
bonds (distance) C4'-P energy: -25.374
bonds (distance) P-C4' energy: -24.701
flat angles C4'-P-C4' energy: -32.509
flat angles P-C4'-P energy: -24.000
tors. eta vs tors. theta energy: -50.266
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -577.390553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.390553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.550826 (E_RNA)
where:
Base-Base interactions energy: -408.058
where: short stacking energy: -161.489
Base-Backbone interact. energy: -0.607
local terms energy: -168.885312
where:
bonds (distance) C4'-P energy: -30.396
bonds (distance) P-C4' energy: -29.395
flat angles C4'-P-C4' energy: -34.588
flat angles P-C4'-P energy: -25.026
tors. eta vs tors. theta energy: -49.480
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: 3, replica: 8
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -564.692310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.692310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.920029 (E_RNA)
where:
Base-Base interactions energy: -408.126
where: short stacking energy: -168.811
Base-Backbone interact. energy: -0.003
local terms energy: -156.791254
where:
bonds (distance) C4'-P energy: -24.746
bonds (distance) P-C4' energy: -24.618
flat angles C4'-P-C4' energy: -31.192
flat angles P-C4'-P energy: -26.075
tors. eta vs tors. theta energy: -50.160
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: 4, replica: 5
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -558.431754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.431754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.984262 (E_RNA)
where:
Base-Base interactions energy: -395.018
where: short stacking energy: -155.889
Base-Backbone interact. energy: -0.000
local terms energy: -164.204321
where:
bonds (distance) C4'-P energy: -24.569
bonds (distance) P-C4' energy: -32.578
flat angles C4'-P-C4' energy: -32.785
flat angles P-C4'-P energy: -22.767
tors. eta vs tors. theta energy: -51.504
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -540.556793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.556793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.581031 (E_RNA)
where:
Base-Base interactions energy: -393.379
where: short stacking energy: -155.429
Base-Backbone interact. energy: -0.055
local terms energy: -148.147603
where:
bonds (distance) C4'-P energy: -25.086
bonds (distance) P-C4' energy: -26.103
flat angles C4'-P-C4' energy: -22.266
flat angles P-C4'-P energy: -28.113
tors. eta vs tors. theta energy: -46.579
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: 6, replica: 1
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -526.412987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.412987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.607416 (E_RNA)
where:
Base-Base interactions energy: -385.701
where: short stacking energy: -151.647
Base-Backbone interact. energy: -0.623
local terms energy: -140.425462
where:
bonds (distance) C4'-P energy: -21.814
bonds (distance) P-C4' energy: -24.458
flat angles C4'-P-C4' energy: -28.890
flat angles P-C4'-P energy: -22.497
tors. eta vs tors. theta energy: -42.767
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -537.154838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.154838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.361917 (E_RNA)
where:
Base-Base interactions energy: -389.882
where: short stacking energy: -151.165
Base-Backbone interact. energy: -0.108
local terms energy: -147.564496
where:
bonds (distance) C4'-P energy: -20.373
bonds (distance) P-C4' energy: -29.311
flat angles C4'-P-C4' energy: -30.925
flat angles P-C4'-P energy: -20.701
tors. eta vs tors. theta energy: -46.255
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -520.950593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.950593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.096026 (E_RNA)
where:
Base-Base interactions energy: -383.908
where: short stacking energy: -156.400
Base-Backbone interact. energy: -0.407
local terms energy: -136.780934
where:
bonds (distance) C4'-P energy: -19.876
bonds (distance) P-C4' energy: -16.431
flat angles C4'-P-C4' energy: -31.641
flat angles P-C4'-P energy: -23.342
tors. eta vs tors. theta energy: -45.491
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: 9, replica: 6
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -475.948495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.948495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.358402 (E_RNA)
where:
Base-Base interactions energy: -352.742
where: short stacking energy: -131.197
Base-Backbone interact. energy: -0.311
local terms energy: -123.305920
where:
bonds (distance) C4'-P energy: -15.752
bonds (distance) P-C4' energy: -18.722
flat angles C4'-P-C4' energy: -26.944
flat angles P-C4'-P energy: -22.904
tors. eta vs tors. theta energy: -38.982
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: 7
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -509.830261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.830261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.085587 (E_RNA)
where:
Base-Base interactions energy: -363.939
where: short stacking energy: -146.421
Base-Backbone interact. energy: -0.006
local terms energy: -146.140903
where:
bonds (distance) C4'-P energy: -24.878
bonds (distance) P-C4' energy: -29.368
flat angles C4'-P-C4' energy: -30.449
flat angles P-C4'-P energy: -15.425
tors. eta vs tors. theta energy: -46.021
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: 1, replica: 2
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -568.014803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.014803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.558324 (E_RNA)
where:
Base-Base interactions energy: -410.820
where: short stacking energy: -166.332
Base-Backbone interact. energy: -0.049
local terms energy: -157.689149
where:
bonds (distance) C4'-P energy: -28.480
bonds (distance) P-C4' energy: -27.180
flat angles C4'-P-C4' energy: -30.758
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -49.995
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -567.095326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.095326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.225392 (E_RNA)
where:
Base-Base interactions energy: -399.607
where: short stacking energy: -152.879
Base-Backbone interact. energy: -0.575
local terms energy: -167.043315
where:
bonds (distance) C4'-P energy: -27.705
bonds (distance) P-C4' energy: -31.755
flat angles C4'-P-C4' energy: -31.103
flat angles P-C4'-P energy: -27.130
tors. eta vs tors. theta energy: -49.350
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -566.529105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.529105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.954203 (E_RNA)
where:
Base-Base interactions energy: -410.996
where: short stacking energy: -165.724
Base-Backbone interact. energy: -0.001
local terms energy: -155.957166
where:
bonds (distance) C4'-P energy: -26.332
bonds (distance) P-C4' energy: -28.724
flat angles C4'-P-C4' energy: -30.486
flat angles P-C4'-P energy: -21.512
tors. eta vs tors. theta energy: -48.903
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -558.126806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.126806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.447742 (E_RNA)
where:
Base-Base interactions energy: -400.110
where: short stacking energy: -159.011
Base-Backbone interact. energy: -0.312
local terms energy: -158.025809
where:
bonds (distance) C4'-P energy: -31.163
bonds (distance) P-C4' energy: -25.968
flat angles C4'-P-C4' energy: -30.926
flat angles P-C4'-P energy: -22.169
tors. eta vs tors. theta energy: -47.800
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: 5
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -546.971201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.971201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.293863 (E_RNA)
where:
Base-Base interactions energy: -391.592
where: short stacking energy: -157.494
Base-Backbone interact. energy: -0.005
local terms energy: -155.866296
where:
bonds (distance) C4'-P energy: -26.773
bonds (distance) P-C4' energy: -23.010
flat angles C4'-P-C4' energy: -32.679
flat angles P-C4'-P energy: -23.525
tors. eta vs tors. theta energy: -49.879
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -530.079508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.079508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.980740 (E_RNA)
where:
Base-Base interactions energy: -378.285
where: short stacking energy: -152.007
Base-Backbone interact. energy: -0.053
local terms energy: -153.013340
where:
bonds (distance) C4'-P energy: -25.875
bonds (distance) P-C4' energy: -28.533
flat angles C4'-P-C4' energy: -33.151
flat angles P-C4'-P energy: -20.300
tors. eta vs tors. theta energy: -45.154
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -526.592229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.592229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.066899 (E_RNA)
where:
Base-Base interactions energy: -384.981
where: short stacking energy: -148.407
Base-Backbone interact. energy: -0.009
local terms energy: -144.000315
where:
bonds (distance) C4'-P energy: -23.440
bonds (distance) P-C4' energy: -24.766
flat angles C4'-P-C4' energy: -28.140
flat angles P-C4'-P energy: -18.443
tors. eta vs tors. theta energy: -49.211
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -530.268896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.268896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.212986 (E_RNA)
where:
Base-Base interactions energy: -374.956
where: short stacking energy: -148.543
Base-Backbone interact. energy: -0.167
local terms energy: -156.090340
where:
bonds (distance) C4'-P energy: -32.696
bonds (distance) P-C4' energy: -29.503
flat angles C4'-P-C4' energy: -27.467
flat angles P-C4'-P energy: -17.540
tors. eta vs tors. theta energy: -48.884
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -492.217353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.217353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.470568 (E_RNA)
where:
Base-Base interactions energy: -365.267
where: short stacking energy: -147.375
Base-Backbone interact. energy: -0.314
local terms energy: -127.889136
where:
bonds (distance) C4'-P energy: -9.285
bonds (distance) P-C4' energy: -20.276
flat angles C4'-P-C4' energy: -35.662
flat angles P-C4'-P energy: -17.889
tors. eta vs tors. theta energy: -44.779
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -518.258210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.258210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.983781 (E_RNA)
where:
Base-Base interactions energy: -388.523
where: short stacking energy: -148.550
Base-Backbone interact. energy: -0.012
local terms energy: -130.448667
where:
bonds (distance) C4'-P energy: -19.170
bonds (distance) P-C4' energy: -18.310
flat angles C4'-P-C4' energy: -26.836
flat angles P-C4'-P energy: -19.082
tors. eta vs tors. theta energy: -47.051
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -570.353013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.353013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.484914 (E_RNA)
where:
Base-Base interactions energy: -413.240
where: short stacking energy: -168.953
Base-Backbone interact. energy: -0.118
local terms energy: -157.125947
where:
bonds (distance) C4'-P energy: -30.751
bonds (distance) P-C4' energy: -22.096
flat angles C4'-P-C4' energy: -30.465
flat angles P-C4'-P energy: -22.912
tors. eta vs tors. theta energy: -50.902
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -557.112239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.112239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.175903 (E_RNA)
where:
Base-Base interactions energy: -407.089
where: short stacking energy: -161.533
Base-Backbone interact. energy: -0.024
local terms energy: -150.063003
where:
bonds (distance) C4'-P energy: -23.304
bonds (distance) P-C4' energy: -24.968
flat angles C4'-P-C4' energy: -30.421
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -48.985
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: 3, replica: 4
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -555.146115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.146115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.219128 (E_RNA)
where:
Base-Base interactions energy: -387.116
where: short stacking energy: -155.082
Base-Backbone interact. energy: -0.002
local terms energy: -168.101379
where:
bonds (distance) C4'-P energy: -32.184
bonds (distance) P-C4' energy: -25.378
flat angles C4'-P-C4' energy: -35.362
flat angles P-C4'-P energy: -28.237
tors. eta vs tors. theta energy: -46.941
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: 4, replica: 10
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -549.068709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.068709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.313443 (E_RNA)
where:
Base-Base interactions energy: -403.025
where: short stacking energy: -158.600
Base-Backbone interact. energy: -0.262
local terms energy: -146.026281
where:
bonds (distance) C4'-P energy: -17.460
bonds (distance) P-C4' energy: -26.661
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -24.262
tors. eta vs tors. theta energy: -47.680
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: 5
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -549.108948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.108948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.494550 (E_RNA)
where:
Base-Base interactions energy: -400.995
where: short stacking energy: -163.364
Base-Backbone interact. energy: -0.003
local terms energy: -148.496940
where:
bonds (distance) C4'-P energy: -25.890
bonds (distance) P-C4' energy: -23.795
flat angles C4'-P-C4' energy: -29.134
flat angles P-C4'-P energy: -20.525
tors. eta vs tors. theta energy: -49.153
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -526.763585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.763585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.096129 (E_RNA)
where:
Base-Base interactions energy: -393.331
where: short stacking energy: -156.260
Base-Backbone interact. energy: -0.003
local terms energy: -140.998759
where:
bonds (distance) C4'-P energy: -19.243
bonds (distance) P-C4' energy: -25.125
flat angles C4'-P-C4' energy: -27.525
flat angles P-C4'-P energy: -23.275
tors. eta vs tors. theta energy: -45.831
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.237 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -528.698896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.698896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.192416 (E_RNA)
where:
Base-Base interactions energy: -386.750
where: short stacking energy: -143.535
Base-Backbone interact. energy: -0.001
local terms energy: -142.441457
where:
bonds (distance) C4'-P energy: -28.288
bonds (distance) P-C4' energy: -28.329
flat angles C4'-P-C4' energy: -23.741
flat angles P-C4'-P energy: -18.052
tors. eta vs tors. theta energy: -44.031
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -517.957078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.957078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.126124 (E_RNA)
where:
Base-Base interactions energy: -381.565
where: short stacking energy: -144.912
Base-Backbone interact. energy: -0.065
local terms energy: -137.616307
where:
bonds (distance) C4'-P energy: -24.186
bonds (distance) P-C4' energy: -26.265
flat angles C4'-P-C4' energy: -26.254
flat angles P-C4'-P energy: -13.478
tors. eta vs tors. theta energy: -47.434
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -518.708581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.708581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.913603 (E_RNA)
where:
Base-Base interactions energy: -369.655
where: short stacking energy: -145.765
Base-Backbone interact. energy: -0.521
local terms energy: -148.737334
where:
bonds (distance) C4'-P energy: -30.201
bonds (distance) P-C4' energy: -24.970
flat angles C4'-P-C4' energy: -31.390
flat angles P-C4'-P energy: -15.156
tors. eta vs tors. theta energy: -47.019
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: 10, replica: 6
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -477.239205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.239205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.481160 (E_RNA)
where:
Base-Base interactions energy: -351.876
where: short stacking energy: -135.034
Base-Backbone interact. energy: -0.565
local terms energy: -134.040097
where:
bonds (distance) C4'-P energy: -26.210
bonds (distance) P-C4' energy: -21.237
flat angles C4'-P-C4' energy: -26.943
flat angles P-C4'-P energy: -20.083
tors. eta vs tors. theta energy: -39.567
Dist. restrs. and SS energy: 9.242 (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: 8
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -573.226049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.226049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.489230 (E_RNA)
where:
Base-Base interactions energy: -405.853
where: short stacking energy: -168.188
Base-Backbone interact. energy: -0.011
local terms energy: -167.625024
where:
bonds (distance) C4'-P energy: -28.096
bonds (distance) P-C4' energy: -32.119
flat angles C4'-P-C4' energy: -33.886
flat angles P-C4'-P energy: -24.309
tors. eta vs tors. theta energy: -49.215
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: 4
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -562.393529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.393529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.709634 (E_RNA)
where:
Base-Base interactions energy: -408.533
where: short stacking energy: -161.852
Base-Backbone interact. energy: -0.002
local terms energy: -154.174161
where:
bonds (distance) C4'-P energy: -29.813
bonds (distance) P-C4' energy: -25.241
flat angles C4'-P-C4' energy: -27.681
flat angles P-C4'-P energy: -21.885
tors. eta vs tors. theta energy: -49.554
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: 2
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -549.945702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.945702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.119232 (E_RNA)
where:
Base-Base interactions energy: -399.470
where: short stacking energy: -152.746
Base-Backbone interact. energy: 1.669
local terms energy: -152.318645
where:
bonds (distance) C4'-P energy: -29.227
bonds (distance) P-C4' energy: -24.127
flat angles C4'-P-C4' energy: -28.229
flat angles P-C4'-P energy: -23.774
tors. eta vs tors. theta energy: -46.961
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: 4, replica: 10
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -547.753034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.753034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.077944 (E_RNA)
where:
Base-Base interactions energy: -396.648
where: short stacking energy: -156.622
Base-Backbone interact. energy: -0.004
local terms energy: -151.426183
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -25.986
flat angles C4'-P-C4' energy: -29.430
flat angles P-C4'-P energy: -22.466
tors. eta vs tors. theta energy: -47.102
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: 5, replica: 5
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -541.499972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.499972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.774565 (E_RNA)
where:
Base-Base interactions energy: -385.188
where: short stacking energy: -151.757
Base-Backbone interact. energy: 0.637
local terms energy: -158.888091
where:
bonds (distance) C4'-P energy: -25.752
bonds (distance) P-C4' energy: -30.870
flat angles C4'-P-C4' energy: -29.748
flat angles P-C4'-P energy: -22.945
tors. eta vs tors. theta energy: -49.574
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -539.715684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.715684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.799535 (E_RNA)
where:
Base-Base interactions energy: -395.434
where: short stacking energy: -157.955
Base-Backbone interact. energy: -0.005
local terms energy: -145.360009
where:
bonds (distance) C4'-P energy: -21.001
bonds (distance) P-C4' energy: -25.949
flat angles C4'-P-C4' energy: -32.548
flat angles P-C4'-P energy: -15.743
tors. eta vs tors. theta energy: -50.120
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: 1
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -512.337878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.337878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.809150 (E_RNA)
where:
Base-Base interactions energy: -374.396
where: short stacking energy: -146.557
Base-Backbone interact. energy: -0.021
local terms energy: -138.392577
where:
bonds (distance) C4'-P energy: -21.759
bonds (distance) P-C4' energy: -23.182
flat angles C4'-P-C4' energy: -27.951
flat angles P-C4'-P energy: -23.090
tors. eta vs tors. theta energy: -42.411
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: 8, replica: 7
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -527.446024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.446024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.686531 (E_RNA)
where:
Base-Base interactions energy: -381.057
where: short stacking energy: -151.134
Base-Backbone interact. energy: -0.019
local terms energy: -147.610777
where:
bonds (distance) C4'-P energy: -23.240
bonds (distance) P-C4' energy: -25.459
flat angles C4'-P-C4' energy: -31.465
flat angles P-C4'-P energy: -19.880
tors. eta vs tors. theta energy: -47.567
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -504.342877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.342877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.986298 (E_RNA)
where:
Base-Base interactions energy: -371.705
where: short stacking energy: -146.695
Base-Backbone interact. energy: -0.184
local terms energy: -133.096922
where:
bonds (distance) C4'-P energy: -20.451
bonds (distance) P-C4' energy: -21.378
flat angles C4'-P-C4' energy: -23.318
flat angles P-C4'-P energy: -23.973
tors. eta vs tors. theta energy: -43.976
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: 10, replica: 6
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -496.869311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.869311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.497245 (E_RNA)
where:
Base-Base interactions energy: -362.161
where: short stacking energy: -136.789
Base-Backbone interact. energy: -0.254
local terms energy: -135.082580
where:
bonds (distance) C4'-P energy: -23.278
bonds (distance) P-C4' energy: -26.512
flat angles C4'-P-C4' energy: -25.942
flat angles P-C4'-P energy: -15.012
tors. eta vs tors. theta energy: -44.338
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: 4
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -573.105088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.105088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.294865 (E_RNA)
where:
Base-Base interactions energy: -408.782
where: short stacking energy: -167.216
Base-Backbone interact. energy: -0.002
local terms energy: -164.510456
where:
bonds (distance) C4'-P energy: -27.954
bonds (distance) P-C4' energy: -28.741
flat angles C4'-P-C4' energy: -30.361
flat angles P-C4'-P energy: -26.900
tors. eta vs tors. theta energy: -50.554
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -567.756979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.756979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.045214 (E_RNA)
where:
Base-Base interactions energy: -407.355
where: short stacking energy: -166.673
Base-Backbone interact. energy: -0.009
local terms energy: -160.681475
where:
bonds (distance) C4'-P energy: -24.915
bonds (distance) P-C4' energy: -29.693
flat angles C4'-P-C4' energy: -33.320
flat angles P-C4'-P energy: -21.251
tors. eta vs tors. theta energy: -51.501
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: 2
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -561.072532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.072532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.288343 (E_RNA)
where:
Base-Base interactions energy: -402.714
where: short stacking energy: -162.576
Base-Backbone interact. energy: -0.000
local terms energy: -158.573717
where:
bonds (distance) C4'-P energy: -28.664
bonds (distance) P-C4' energy: -24.153
flat angles C4'-P-C4' energy: -34.989
flat angles P-C4'-P energy: -22.224
tors. eta vs tors. theta energy: -48.542
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: 4, replica: 10
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -549.088956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.088956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.364831 (E_RNA)
where:
Base-Base interactions energy: -398.809
where: short stacking energy: -163.158
Base-Backbone interact. energy: -0.002
local terms energy: -150.553697
where:
bonds (distance) C4'-P energy: -20.539
bonds (distance) P-C4' energy: -24.972
flat angles C4'-P-C4' energy: -30.065
flat angles P-C4'-P energy: -23.928
tors. eta vs tors. theta energy: -51.050
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: 5, replica: 5
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -554.584162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.584162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.973296 (E_RNA)
where:
Base-Base interactions energy: -397.441
where: short stacking energy: -159.920
Base-Backbone interact. energy: -0.020
local terms energy: -157.512582
where:
bonds (distance) C4'-P energy: -24.901
bonds (distance) P-C4' energy: -29.960
flat angles C4'-P-C4' energy: -30.512
flat angles P-C4'-P energy: -24.974
tors. eta vs tors. theta energy: -47.165
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -538.340131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.340131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.404900 (E_RNA)
where:
Base-Base interactions energy: -394.444
where: short stacking energy: -152.012
Base-Backbone interact. energy: -0.005
local terms energy: -143.955942
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -22.726
flat angles C4'-P-C4' energy: -26.745
flat angles P-C4'-P energy: -23.604
tors. eta vs tors. theta energy: -45.789
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: 7, replica: 7
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -521.208273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.208273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.662902 (E_RNA)
where:
Base-Base interactions energy: -378.708
where: short stacking energy: -146.540
Base-Backbone interact. energy: -0.002
local terms energy: -142.953497
where:
bonds (distance) C4'-P energy: -25.420
bonds (distance) P-C4' energy: -23.174
flat angles C4'-P-C4' energy: -29.916
flat angles P-C4'-P energy: -20.519
tors. eta vs tors. theta energy: -43.924
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: 1
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -522.569901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.569901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.914683 (E_RNA)
where:
Base-Base interactions energy: -386.061
where: short stacking energy: -151.768
Base-Backbone interact. energy: -0.001
local terms energy: -140.423098
where:
bonds (distance) C4'-P energy: -15.430
bonds (distance) P-C4' energy: -27.128
flat angles C4'-P-C4' energy: -30.386
flat angles P-C4'-P energy: -19.021
tors. eta vs tors. theta energy: -48.458
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.571 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -500.568787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.568787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.702224 (E_RNA)
where:
Base-Base interactions energy: -371.118
where: short stacking energy: -143.770
Base-Backbone interact. energy: -0.011
local terms energy: -129.573851
where:
bonds (distance) C4'-P energy: -9.289
bonds (distance) P-C4' energy: -23.586
flat angles C4'-P-C4' energy: -31.980
flat angles P-C4'-P energy: -20.652
tors. eta vs tors. theta energy: -44.067
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: 10, replica: 9
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -484.854241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.854241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.651356 (E_RNA)
where:
Base-Base interactions energy: -371.045
where: short stacking energy: -144.372
Base-Backbone interact. energy: 0.271
local terms energy: -115.920942
where:
bonds (distance) C4'-P energy: -7.279
bonds (distance) P-C4' energy: -26.383
flat angles C4'-P-C4' energy: -24.960
flat angles P-C4'-P energy: -18.184
tors. eta vs tors. theta energy: -39.115
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -568.200873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.200873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.736119 (E_RNA)
where:
Base-Base interactions energy: -409.038
where: short stacking energy: -161.954
Base-Backbone interact. energy: -0.173
local terms energy: -159.524471
where:
bonds (distance) C4'-P energy: -24.247
bonds (distance) P-C4' energy: -31.002
flat angles C4'-P-C4' energy: -32.149
flat angles P-C4'-P energy: -22.814
tors. eta vs tors. theta energy: -49.313
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: 2, replica: 2
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -564.537649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.537649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.962576 (E_RNA)
where:
Base-Base interactions energy: -404.310
where: short stacking energy: -165.219
Base-Backbone interact. energy: -0.041
local terms energy: -160.610698
where:
bonds (distance) C4'-P energy: -28.420
bonds (distance) P-C4' energy: -32.406
flat angles C4'-P-C4' energy: -31.852
flat angles P-C4'-P energy: -18.337
tors. eta vs tors. theta energy: -49.594
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -566.166651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.166651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.515924 (E_RNA)
where:
Base-Base interactions energy: -407.805
where: short stacking energy: -162.195
Base-Backbone interact. energy: -0.789
local terms energy: -160.516942
where:
bonds (distance) C4'-P energy: -27.351
bonds (distance) P-C4' energy: -24.540
flat angles C4'-P-C4' energy: -35.102
flat angles P-C4'-P energy: -23.722
tors. eta vs tors. theta energy: -49.801
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.595 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -547.397909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.397909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.792228 (E_RNA)
where:
Base-Base interactions energy: -390.427
where: short stacking energy: -156.094
Base-Backbone interact. energy: -0.006
local terms energy: -157.359388
where:
bonds (distance) C4'-P energy: -25.851
bonds (distance) P-C4' energy: -28.913
flat angles C4'-P-C4' energy: -34.118
flat angles P-C4'-P energy: -20.776
tors. eta vs tors. theta energy: -47.702
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: 379
Temperature: 1.100000
Total energy: -548.164540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.164540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.347968 (E_RNA)
where:
Base-Base interactions energy: -401.377
where: short stacking energy: -158.289
Base-Backbone interact. energy: -0.019
local terms energy: -146.952520
where:
bonds (distance) C4'-P energy: -20.092
bonds (distance) P-C4' energy: -25.804
flat angles C4'-P-C4' energy: -31.299
flat angles P-C4'-P energy: -21.381
tors. eta vs tors. theta energy: -48.377
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: 6, replica: 7
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -530.634539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.634539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.946955 (E_RNA)
where:
Base-Base interactions energy: -381.487
where: short stacking energy: -143.824
Base-Backbone interact. energy: -0.070
local terms energy: -149.389992
where:
bonds (distance) C4'-P energy: -20.427
bonds (distance) P-C4' energy: -26.791
flat angles C4'-P-C4' energy: -32.195
flat angles P-C4'-P energy: -22.742
tors. eta vs tors. theta energy: -47.235
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: 379
Temperature: 1.200000
Total energy: -523.880988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.880988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.122645 (E_RNA)
where:
Base-Base interactions energy: -376.033
where: short stacking energy: -145.953
Base-Backbone interact. energy: -0.104
local terms energy: -149.285009
where:
bonds (distance) C4'-P energy: -23.603
bonds (distance) P-C4' energy: -24.434
flat angles C4'-P-C4' energy: -31.850
flat angles P-C4'-P energy: -22.162
tors. eta vs tors. theta energy: -47.235
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -533.589264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.589264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.300465 (E_RNA)
where:
Base-Base interactions energy: -380.375
where: short stacking energy: -150.757
Base-Backbone interact. energy: -0.005
local terms energy: -153.920795
where:
bonds (distance) C4'-P energy: -29.874
bonds (distance) P-C4' energy: -27.876
flat angles C4'-P-C4' energy: -32.460
flat angles P-C4'-P energy: -17.902
tors. eta vs tors. theta energy: -45.808
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -507.696977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.696977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.875110 (E_RNA)
where:
Base-Base interactions energy: -356.546
where: short stacking energy: -131.572
Base-Backbone interact. energy: -0.086
local terms energy: -152.243827
where:
bonds (distance) C4'-P energy: -26.877
bonds (distance) P-C4' energy: -25.881
flat angles C4'-P-C4' energy: -28.606
flat angles P-C4'-P energy: -26.394
tors. eta vs tors. theta energy: -44.486
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -481.671404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.671404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.074789 (E_RNA)
where:
Base-Base interactions energy: -357.661
where: short stacking energy: -127.492
Base-Backbone interact. energy: -0.017
local terms energy: -127.391914
where:
bonds (distance) C4'-P energy: -26.637
bonds (distance) P-C4' energy: -27.178
flat angles C4'-P-C4' energy: -26.990
flat angles P-C4'-P energy: -7.847
tors. eta vs tors. theta energy: -38.740
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.995 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -569.418113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.418113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.728189 (E_RNA)
where:
Base-Base interactions energy: -406.096
where: short stacking energy: -167.064
Base-Backbone interact. energy: -0.067
local terms energy: -163.565321
where:
bonds (distance) C4'-P energy: -29.860
bonds (distance) P-C4' energy: -29.535
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -23.976
tors. eta vs tors. theta energy: -47.692
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -563.159264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.159264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.569030 (E_RNA)
where:
Base-Base interactions energy: -402.914
where: short stacking energy: -161.751
Base-Backbone interact. energy: -0.242
local terms energy: -160.412210
where:
bonds (distance) C4'-P energy: -24.169
bonds (distance) P-C4' energy: -31.677
flat angles C4'-P-C4' energy: -30.043
flat angles P-C4'-P energy: -24.733
tors. eta vs tors. theta energy: -49.790
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: 10
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -578.685451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.685451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.805027 (E_RNA)
where:
Base-Base interactions energy: -409.747
where: short stacking energy: -164.834
Base-Backbone interact. energy: -0.045
local terms energy: -169.756018
where:
bonds (distance) C4'-P energy: -25.099
bonds (distance) P-C4' energy: -29.287
flat angles C4'-P-C4' energy: -37.703
flat angles P-C4'-P energy: -26.107
tors. eta vs tors. theta energy: -51.560
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -554.627713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.627713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.752988 (E_RNA)
where:
Base-Base interactions energy: -411.272
where: short stacking energy: -162.477
Base-Backbone interact. energy: -0.423
local terms energy: -143.058877
where:
bonds (distance) C4'-P energy: -18.828
bonds (distance) P-C4' energy: -21.551
flat angles C4'-P-C4' energy: -28.996
flat angles P-C4'-P energy: -26.179
tors. eta vs tors. theta energy: -47.505
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: 5, replica: 7
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -532.301349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.301349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.591506 (E_RNA)
where:
Base-Base interactions energy: -387.656
where: short stacking energy: -149.466
Base-Backbone interact. energy: -0.240
local terms energy: -144.695450
where:
bonds (distance) C4'-P energy: -27.926
bonds (distance) P-C4' energy: -24.685
flat angles C4'-P-C4' energy: -26.202
flat angles P-C4'-P energy: -19.763
tors. eta vs tors. theta energy: -46.119
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: 5
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -527.489515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.489515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.782374 (E_RNA)
where:
Base-Base interactions energy: -380.124
where: short stacking energy: -143.661
Base-Backbone interact. energy: -0.082
local terms energy: -147.576794
where:
bonds (distance) C4'-P energy: -23.816
bonds (distance) P-C4' energy: -30.294
flat angles C4'-P-C4' energy: -30.521
flat angles P-C4'-P energy: -19.116
tors. eta vs tors. theta energy: -43.831
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: 7, replica: 6
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -517.899734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.899734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.147565 (E_RNA)
where:
Base-Base interactions energy: -374.163
where: short stacking energy: -138.514
Base-Backbone interact. energy: -0.012
local terms energy: -146.080369
where:
bonds (distance) C4'-P energy: -24.997
bonds (distance) P-C4' energy: -24.473
flat angles C4'-P-C4' energy: -30.476
flat angles P-C4'-P energy: -21.855
tors. eta vs tors. theta energy: -44.280
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -522.590217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.590217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.008683 (E_RNA)
where:
Base-Base interactions energy: -379.526
where: short stacking energy: -156.715
Base-Backbone interact. energy: 0.021
local terms energy: -143.503469
where:
bonds (distance) C4'-P energy: -26.070
bonds (distance) P-C4' energy: -19.614
flat angles C4'-P-C4' energy: -33.616
flat angles P-C4'-P energy: -17.508
tors. eta vs tors. theta energy: -46.695
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: 9
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -478.139848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.139848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.161303 (E_RNA)
where:
Base-Base interactions energy: -366.115
where: short stacking energy: -140.145
Base-Backbone interact. energy: -0.557
local terms energy: -115.178495
where:
bonds (distance) C4'-P energy: -20.830
bonds (distance) P-C4' energy: -10.882
flat angles C4'-P-C4' energy: -26.755
flat angles P-C4'-P energy: -19.246
tors. eta vs tors. theta energy: -37.465
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.689 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -500.481235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.481235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.908553 (E_RNA)
where:
Base-Base interactions energy: -370.157
where: short stacking energy: -144.723
Base-Backbone interact. energy: -0.670
local terms energy: -130.494540
where:
bonds (distance) C4'-P energy: -18.120
bonds (distance) P-C4' energy: -20.386
flat angles C4'-P-C4' energy: -25.005
flat angles P-C4'-P energy: -22.277
tors. eta vs tors. theta energy: -44.707
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -572.087381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.087381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.143104 (E_RNA)
where:
Base-Base interactions energy: -407.733
where: short stacking energy: -165.814
Base-Backbone interact. energy: -0.123
local terms energy: -164.287383
where:
bonds (distance) C4'-P energy: -27.419
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -26.156
tors. eta vs tors. theta energy: -49.000
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: 381
Temperature: 0.950000
Total energy: -573.909203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.909203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.949572 (E_RNA)
where:
Base-Base interactions energy: -409.607
where: short stacking energy: -163.332
Base-Backbone interact. energy: -0.009
local terms energy: -164.333647
where:
bonds (distance) C4'-P energy: -25.982
bonds (distance) P-C4' energy: -35.563
flat angles C4'-P-C4' energy: -33.325
flat angles P-C4'-P energy: -20.545
tors. eta vs tors. theta energy: -48.918
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: 3, replica: 4
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -553.435404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.435404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.789525 (E_RNA)
where:
Base-Base interactions energy: -402.186
where: short stacking energy: -158.669
Base-Backbone interact. energy: -0.337
local terms energy: -151.265853
where:
bonds (distance) C4'-P energy: -24.452
bonds (distance) P-C4' energy: -22.796
flat angles C4'-P-C4' energy: -30.786
flat angles P-C4'-P energy: -24.024
tors. eta vs tors. theta energy: -49.208
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -546.471781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.471781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.645552 (E_RNA)
where:
Base-Base interactions energy: -395.453
where: short stacking energy: -145.665
Base-Backbone interact. energy: -0.130
local terms energy: -153.961502
where:
bonds (distance) C4'-P energy: -27.571
bonds (distance) P-C4' energy: -33.463
flat angles C4'-P-C4' energy: -27.277
flat angles P-C4'-P energy: -19.153
tors. eta vs tors. theta energy: -46.498
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.899 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -527.267620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.267620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.391598 (E_RNA)
where:
Base-Base interactions energy: -382.348
where: short stacking energy: -146.581
Base-Backbone interact. energy: 0.940
local terms energy: -147.151760
where:
bonds (distance) C4'-P energy: -25.614
bonds (distance) P-C4' energy: -23.782
flat angles C4'-P-C4' energy: -32.261
flat angles P-C4'-P energy: -23.230
tors. eta vs tors. theta energy: -42.265
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -555.357277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.357277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.437697 (E_RNA)
where:
Base-Base interactions energy: -398.502
where: short stacking energy: -157.058
Base-Backbone interact. energy: -0.003
local terms energy: -156.932824
where:
bonds (distance) C4'-P energy: -22.620
bonds (distance) P-C4' energy: -29.520
flat angles C4'-P-C4' energy: -33.842
flat angles P-C4'-P energy: -24.410
tors. eta vs tors. theta energy: -46.541
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: 6
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -523.296903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.296903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.894133 (E_RNA)
where:
Base-Base interactions energy: -372.429
where: short stacking energy: -147.832
Base-Backbone interact. energy: -0.022
local terms energy: -151.443599
where:
bonds (distance) C4'-P energy: -26.621
bonds (distance) P-C4' energy: -27.792
flat angles C4'-P-C4' energy: -26.860
flat angles P-C4'-P energy: -23.684
tors. eta vs tors. theta energy: -46.486
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: 9
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -508.096323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.096323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.466635 (E_RNA)
where:
Base-Base interactions energy: -373.014
where: short stacking energy: -139.361
Base-Backbone interact. energy: -0.039
local terms energy: -137.921077
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -23.068
flat angles C4'-P-C4' energy: -25.273
flat angles P-C4'-P energy: -16.624
tors. eta vs tors. theta energy: -46.167
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.508 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -504.930315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.930315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.329559 (E_RNA)
where:
Base-Base interactions energy: -375.689
where: short stacking energy: -145.503
Base-Backbone interact. energy: -0.021
local terms energy: -130.812566
where:
bonds (distance) C4'-P energy: -17.720
bonds (distance) P-C4' energy: -18.373
flat angles C4'-P-C4' energy: -32.253
flat angles P-C4'-P energy: -17.788
tors. eta vs tors. theta energy: -44.678
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -499.579339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.579339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.089256 (E_RNA)
where:
Base-Base interactions energy: -367.385
where: short stacking energy: -137.268
Base-Backbone interact. energy: -0.107
local terms energy: -134.045935
where:
bonds (distance) C4'-P energy: -16.961
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -25.630
flat angles P-C4'-P energy: -23.842
tors. eta vs tors. theta energy: -39.350
Dist. restrs. and SS energy: 1.510 (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: 2
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -570.629803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.629803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.963917 (E_RNA)
where:
Base-Base interactions energy: -406.527
where: short stacking energy: -166.608
Base-Backbone interact. energy: -0.239
local terms energy: -164.197065
where:
bonds (distance) C4'-P energy: -30.976
bonds (distance) P-C4' energy: -32.154
flat angles C4'-P-C4' energy: -32.288
flat angles P-C4'-P energy: -18.717
tors. eta vs tors. theta energy: -50.061
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -565.376347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.376347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.828554 (E_RNA)
where:
Base-Base interactions energy: -398.910
where: short stacking energy: -156.732
Base-Backbone interact. energy: -0.157
local terms energy: -166.761545
where:
bonds (distance) C4'-P energy: -25.728
bonds (distance) P-C4' energy: -28.265
flat angles C4'-P-C4' energy: -36.479
flat angles P-C4'-P energy: -24.328
tors. eta vs tors. theta energy: -51.962
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -553.064516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.064516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.194450 (E_RNA)
where:
Base-Base interactions energy: -386.666
where: short stacking energy: -152.385
Base-Backbone interact. energy: -0.162
local terms energy: -166.366654
where:
bonds (distance) C4'-P energy: -29.138
bonds (distance) P-C4' energy: -34.166
flat angles C4'-P-C4' energy: -31.990
flat angles P-C4'-P energy: -23.497
tors. eta vs tors. theta energy: -47.576
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: 4
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -551.357949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.357949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.718523 (E_RNA)
where:
Base-Base interactions energy: -397.724
where: short stacking energy: -148.580
Base-Backbone interact. energy: -0.099
local terms energy: -153.894973
where:
bonds (distance) C4'-P energy: -25.194
bonds (distance) P-C4' energy: -28.863
flat angles C4'-P-C4' energy: -30.608
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -45.634
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: 5
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -546.031727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.031727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.816224 (E_RNA)
where:
Base-Base interactions energy: -390.346
where: short stacking energy: -156.135
Base-Backbone interact. energy: -0.006
local terms energy: -156.463473
where:
bonds (distance) C4'-P energy: -25.964
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -30.173
flat angles P-C4'-P energy: -23.880
tors. eta vs tors. theta energy: -49.094
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: 6, replica: 7
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -536.947418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.947418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.293838 (E_RNA)
where:
Base-Base interactions energy: -383.974
where: short stacking energy: -145.208
Base-Backbone interact. energy: -0.004
local terms energy: -153.316101
where:
bonds (distance) C4'-P energy: -27.724
bonds (distance) P-C4' energy: -25.604
flat angles C4'-P-C4' energy: -30.203
flat angles P-C4'-P energy: -20.248
tors. eta vs tors. theta energy: -49.537
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: 6
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -523.932503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.932503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.397633 (E_RNA)
where:
Base-Base interactions energy: -389.117
where: short stacking energy: -154.008
Base-Backbone interact. energy: -0.076
local terms energy: -135.204466
where:
bonds (distance) C4'-P energy: -16.899
bonds (distance) P-C4' energy: -25.815
flat angles C4'-P-C4' energy: -28.783
flat angles P-C4'-P energy: -20.001
tors. eta vs tors. theta energy: -43.706
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -528.199229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.199229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.533300 (E_RNA)
where:
Base-Base interactions energy: -389.818
where: short stacking energy: -157.736
Base-Backbone interact. energy: -0.382
local terms energy: -142.828125
where:
bonds (distance) C4'-P energy: -18.159
bonds (distance) P-C4' energy: -22.605
flat angles C4'-P-C4' energy: -33.738
flat angles P-C4'-P energy: -18.251
tors. eta vs tors. theta energy: -50.076
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.495 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -513.483258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.483258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.731598 (E_RNA)
where:
Base-Base interactions energy: -375.111
where: short stacking energy: -148.074
Base-Backbone interact. energy: -0.152
local terms energy: -138.468341
where:
bonds (distance) C4'-P energy: -25.012
bonds (distance) P-C4' energy: -20.932
flat angles C4'-P-C4' energy: -30.124
flat angles P-C4'-P energy: -18.512
tors. eta vs tors. theta energy: -43.888
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: 3
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -502.503187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.503187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.213375 (E_RNA)
where:
Base-Base interactions energy: -363.345
where: short stacking energy: -135.555
Base-Backbone interact. energy: -0.007
local terms energy: -139.891686
where:
bonds (distance) C4'-P energy: -28.184
bonds (distance) P-C4' energy: -23.102
flat angles C4'-P-C4' energy: -24.494
flat angles P-C4'-P energy: -19.150
tors. eta vs tors. theta energy: -44.961
Dist. restrs. and SS energy: 0.710 (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: 2
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -568.640156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.640156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.854608 (E_RNA)
where:
Base-Base interactions energy: -413.220
where: short stacking energy: -165.863
Base-Backbone interact. energy: -0.011
local terms energy: -156.363628
where:
bonds (distance) C4'-P energy: -23.886
bonds (distance) P-C4' energy: -27.410
flat angles C4'-P-C4' energy: -30.758
flat angles P-C4'-P energy: -25.076
tors. eta vs tors. theta energy: -49.234
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -560.124868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.124868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.219124 (E_RNA)
where:
Base-Base interactions energy: -409.228
where: short stacking energy: -158.748
Base-Backbone interact. energy: -0.008
local terms energy: -150.982801
where:
bonds (distance) C4'-P energy: -25.817
bonds (distance) P-C4' energy: -28.476
flat angles C4'-P-C4' energy: -29.386
flat angles P-C4'-P energy: -16.443
tors. eta vs tors. theta energy: -50.859
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: 3, replica: 8
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -565.759339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.759339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.104963 (E_RNA)
where:
Base-Base interactions energy: -404.883
where: short stacking energy: -169.705
Base-Backbone interact. energy: -0.003
local terms energy: -161.586350
where:
bonds (distance) C4'-P energy: -29.249
bonds (distance) P-C4' energy: -23.507
flat angles C4'-P-C4' energy: -34.255
flat angles P-C4'-P energy: -23.038
tors. eta vs tors. theta energy: -51.538
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -552.589779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.589779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.677050 (E_RNA)
where:
Base-Base interactions energy: -397.054
where: short stacking energy: -156.749
Base-Backbone interact. energy: -0.305
local terms energy: -155.318555
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -29.447
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -47.138
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: 5, replica: 4
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -540.785171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.785171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.175527 (E_RNA)
where:
Base-Base interactions energy: -388.504
where: short stacking energy: -151.771
Base-Backbone interact. energy: -0.006
local terms energy: -152.665618
where:
bonds (distance) C4'-P energy: -26.024
bonds (distance) P-C4' energy: -25.523
flat angles C4'-P-C4' energy: -33.122
flat angles P-C4'-P energy: -23.381
tors. eta vs tors. theta energy: -44.616
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: 6, replica: 6
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -528.839179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.839179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.163556 (E_RNA)
where:
Base-Base interactions energy: -390.547
where: short stacking energy: -155.099
Base-Backbone interact. energy: -0.359
local terms energy: -138.257547
where:
bonds (distance) C4'-P energy: -18.319
bonds (distance) P-C4' energy: -24.540
flat angles C4'-P-C4' energy: -26.841
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -47.310
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: 7
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -548.649966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.649966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.970017 (E_RNA)
where:
Base-Base interactions energy: -403.133
where: short stacking energy: -161.563
Base-Backbone interact. energy: -0.006
local terms energy: -145.831816
where:
bonds (distance) C4'-P energy: -26.773
bonds (distance) P-C4' energy: -23.171
flat angles C4'-P-C4' energy: -31.888
flat angles P-C4'-P energy: -18.394
tors. eta vs tors. theta energy: -45.606
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -520.738072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.738072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.645143 (E_RNA)
where:
Base-Base interactions energy: -379.326
where: short stacking energy: -151.831
Base-Backbone interact. energy: -0.010
local terms energy: -142.721842
where:
bonds (distance) C4'-P energy: -19.220
bonds (distance) P-C4' energy: -30.804
flat angles C4'-P-C4' energy: -25.567
flat angles P-C4'-P energy: -22.420
tors. eta vs tors. theta energy: -44.710
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: 9, replica: 1
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -495.927704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.927704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.485749 (E_RNA)
where:
Base-Base interactions energy: -364.691
where: short stacking energy: -146.220
Base-Backbone interact. energy: -0.019
local terms energy: -132.779276
where:
bonds (distance) C4'-P energy: -18.920
bonds (distance) P-C4' energy: -27.935
flat angles C4'-P-C4' energy: -26.591
flat angles P-C4'-P energy: -16.205
tors. eta vs tors. theta energy: -43.128
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -480.143859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.143859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.550184 (E_RNA)
where:
Base-Base interactions energy: -363.160
where: short stacking energy: -134.225
Base-Backbone interact. energy: 0.428
local terms energy: -117.818685
where:
bonds (distance) C4'-P energy: -17.137
bonds (distance) P-C4' energy: -15.875
flat angles C4'-P-C4' energy: -28.538
flat angles P-C4'-P energy: -18.251
tors. eta vs tors. theta energy: -38.019
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: 1, replica: 2
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -572.838212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.838212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.006958 (E_RNA)
where:
Base-Base interactions energy: -406.528
where: short stacking energy: -171.480
Base-Backbone interact. energy: -0.004
local terms energy: -166.475662
where:
bonds (distance) C4'-P energy: -25.124
bonds (distance) P-C4' energy: -30.619
flat angles C4'-P-C4' energy: -32.637
flat angles P-C4'-P energy: -25.732
tors. eta vs tors. theta energy: -52.363
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: 10
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -560.903250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.903250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.351659 (E_RNA)
where:
Base-Base interactions energy: -402.312
where: short stacking energy: -159.889
Base-Backbone interact. energy: -0.002
local terms energy: -159.037951
where:
bonds (distance) C4'-P energy: -23.863
bonds (distance) P-C4' energy: -29.805
flat angles C4'-P-C4' energy: -31.481
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -51.350
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: 5
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -567.845272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.845272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.105828 (E_RNA)
where:
Base-Base interactions energy: -405.257
where: short stacking energy: -163.977
Base-Backbone interact. energy: -0.001
local terms energy: -162.847765
where:
bonds (distance) C4'-P energy: -28.533
bonds (distance) P-C4' energy: -30.359
flat angles C4'-P-C4' energy: -32.667
flat angles P-C4'-P energy: -22.739
tors. eta vs tors. theta energy: -48.550
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -561.360973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.360973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.779858 (E_RNA)
where:
Base-Base interactions energy: -400.196
where: short stacking energy: -159.738
Base-Backbone interact. energy: -0.008
local terms energy: -163.680761
where:
bonds (distance) C4'-P energy: -32.508
bonds (distance) P-C4' energy: -30.530
flat angles C4'-P-C4' energy: -30.296
flat angles P-C4'-P energy: -23.500
tors. eta vs tors. theta energy: -46.846
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -552.772505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.772505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.061350 (E_RNA)
where:
Base-Base interactions energy: -408.596
where: short stacking energy: -163.783
Base-Backbone interact. energy: -0.058
local terms energy: -144.406761
where:
bonds (distance) C4'-P energy: -21.509
bonds (distance) P-C4' energy: -23.070
flat angles C4'-P-C4' energy: -27.420
flat angles P-C4'-P energy: -20.966
tors. eta vs tors. theta energy: -51.442
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: 384
Temperature: 1.150000
Total energy: -526.645948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.645948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.961055 (E_RNA)
where:
Base-Base interactions energy: -394.898
where: short stacking energy: -156.008
Base-Backbone interact. energy: -0.027
local terms energy: -132.036024
where:
bonds (distance) C4'-P energy: -23.081
bonds (distance) P-C4' energy: -14.683
flat angles C4'-P-C4' energy: -28.204
flat angles P-C4'-P energy: -23.585
tors. eta vs tors. theta energy: -42.483
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: 7
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -521.800797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.800797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.539691 (E_RNA)
where:
Base-Base interactions energy: -379.274
where: short stacking energy: -145.434
Base-Backbone interact. energy: -0.026
local terms energy: -143.239860
where:
bonds (distance) C4'-P energy: -22.208
bonds (distance) P-C4' energy: -27.320
flat angles C4'-P-C4' energy: -28.810
flat angles P-C4'-P energy: -21.610
tors. eta vs tors. theta energy: -43.292
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: 9
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -531.679591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.679591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.901289 (E_RNA)
where:
Base-Base interactions energy: -388.954
where: short stacking energy: -152.484
Base-Backbone interact. energy: -0.002
local terms energy: -142.945382
where:
bonds (distance) C4'-P energy: -20.768
bonds (distance) P-C4' energy: -22.658
flat angles C4'-P-C4' energy: -27.459
flat angles P-C4'-P energy: -22.412
tors. eta vs tors. theta energy: -49.649
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: 1
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -516.640397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.640397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.135162 (E_RNA)
where:
Base-Base interactions energy: -384.524
where: short stacking energy: -150.845
Base-Backbone interact. energy: -0.001
local terms energy: -133.239178
where:
bonds (distance) C4'-P energy: -24.130
bonds (distance) P-C4' energy: -17.959
flat angles C4'-P-C4' energy: -26.629
flat angles P-C4'-P energy: -18.247
tors. eta vs tors. theta energy: -46.274
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -496.157109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.157109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.667465 (E_RNA)
where:
Base-Base interactions energy: -378.343
where: short stacking energy: -149.026
Base-Backbone interact. energy: -0.325
local terms energy: -118.002495
where:
bonds (distance) C4'-P energy: -17.922
bonds (distance) P-C4' energy: -14.568
flat angles C4'-P-C4' energy: -27.351
flat angles P-C4'-P energy: -13.589
tors. eta vs tors. theta energy: -44.573
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -569.103043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.103043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.424018 (E_RNA)
where:
Base-Base interactions energy: -406.169
where: short stacking energy: -161.737
Base-Backbone interact. energy: -0.006
local terms energy: -163.822947
where:
bonds (distance) C4'-P energy: -29.238
bonds (distance) P-C4' energy: -26.879
flat angles C4'-P-C4' energy: -32.543
flat angles P-C4'-P energy: -23.187
tors. eta vs tors. theta energy: -51.977
Dist. restrs. and SS energy: 0.321 (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: 5
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -574.781329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.781329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.890508 (E_RNA)
where:
Base-Base interactions energy: -403.669
where: short stacking energy: -163.578
Base-Backbone interact. energy: -0.001
local terms energy: -171.220291
where:
bonds (distance) C4'-P energy: -27.518
bonds (distance) P-C4' energy: -30.198
flat angles C4'-P-C4' energy: -34.868
flat angles P-C4'-P energy: -28.695
tors. eta vs tors. theta energy: -49.941
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: 10
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -564.369464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.369464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.419585 (E_RNA)
where:
Base-Base interactions energy: -404.551
where: short stacking energy: -163.933
Base-Backbone interact. energy: -0.010
local terms energy: -161.552582
where:
bonds (distance) C4'-P energy: -29.755
bonds (distance) P-C4' energy: -25.905
flat angles C4'-P-C4' energy: -31.557
flat angles P-C4'-P energy: -23.092
tors. eta vs tors. theta energy: -51.244
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -550.623152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.623152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.719626 (E_RNA)
where:
Base-Base interactions energy: -404.344
where: short stacking energy: -158.737
Base-Backbone interact. energy: -0.004
local terms energy: -146.371842
where:
bonds (distance) C4'-P energy: -25.085
bonds (distance) P-C4' energy: -23.938
flat angles C4'-P-C4' energy: -29.193
flat angles P-C4'-P energy: -17.978
tors. eta vs tors. theta energy: -50.178
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: 5, replica: 4
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -537.797670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.797670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.305921 (E_RNA)
where:
Base-Base interactions energy: -394.888
where: short stacking energy: -151.634
Base-Backbone interact. energy: -0.419
local terms energy: -142.999065
where:
bonds (distance) C4'-P energy: -29.455
bonds (distance) P-C4' energy: -19.927
flat angles C4'-P-C4' energy: -28.649
flat angles P-C4'-P energy: -20.850
tors. eta vs tors. theta energy: -44.118
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -536.638848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.638848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.973479 (E_RNA)
where:
Base-Base interactions energy: -393.595
where: short stacking energy: -157.103
Base-Backbone interact. energy: -0.001
local terms energy: -145.586860
where:
bonds (distance) C4'-P energy: -18.720
bonds (distance) P-C4' energy: -26.412
flat angles C4'-P-C4' energy: -27.623
flat angles P-C4'-P energy: -22.861
tors. eta vs tors. theta energy: -49.971
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -531.579479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.579479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.111523 (E_RNA)
where:
Base-Base interactions energy: -391.946
where: short stacking energy: -154.440
Base-Backbone interact. energy: -0.000
local terms energy: -140.164926
where:
bonds (distance) C4'-P energy: -17.073
bonds (distance) P-C4' energy: -26.025
flat angles C4'-P-C4' energy: -27.950
flat angles P-C4'-P energy: -23.760
tors. eta vs tors. theta energy: -45.358
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: 8, replica: 1
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -508.677801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.677801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.865920 (E_RNA)
where:
Base-Base interactions energy: -366.041
where: short stacking energy: -138.949
Base-Backbone interact. energy: -0.357
local terms energy: -143.099171
where:
bonds (distance) C4'-P energy: -24.345
bonds (distance) P-C4' energy: -26.990
flat angles C4'-P-C4' energy: -25.628
flat angles P-C4'-P energy: -22.442
tors. eta vs tors. theta energy: -43.695
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -510.091281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.091281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.608117 (E_RNA)
where:
Base-Base interactions energy: -366.277
where: short stacking energy: -144.457
Base-Backbone interact. energy: -0.212
local terms energy: -144.119217
where:
bonds (distance) C4'-P energy: -18.956
bonds (distance) P-C4' energy: -27.813
flat angles C4'-P-C4' energy: -29.541
flat angles P-C4'-P energy: -21.117
tors. eta vs tors. theta energy: -46.692
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: 10, replica: 3
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -512.754136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.754136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.113386 (E_RNA)
where:
Base-Base interactions energy: -369.778
where: short stacking energy: -142.337
Base-Backbone interact. energy: -0.003
local terms energy: -143.332273
where:
bonds (distance) C4'-P energy: -21.615
bonds (distance) P-C4' energy: -21.361
flat angles C4'-P-C4' energy: -28.185
flat angles P-C4'-P energy: -24.916
tors. eta vs tors. theta energy: -47.255
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: 1, replica: 5
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -573.215258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.215258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.403407 (E_RNA)
where:
Base-Base interactions energy: -400.400
where: short stacking energy: -162.006
Base-Backbone interact. energy: -0.001
local terms energy: -173.029139
where:
bonds (distance) C4'-P energy: -30.930
bonds (distance) P-C4' energy: -24.627
flat angles C4'-P-C4' energy: -36.949
flat angles P-C4'-P energy: -27.663
tors. eta vs tors. theta energy: -52.860
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -561.364896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.364896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.536848 (E_RNA)
where:
Base-Base interactions energy: -414.043
where: short stacking energy: -165.096
Base-Backbone interact. energy: -0.074
local terms energy: -147.420057
where:
bonds (distance) C4'-P energy: -24.654
bonds (distance) P-C4' energy: -26.034
flat angles C4'-P-C4' energy: -25.352
flat angles P-C4'-P energy: -21.633
tors. eta vs tors. theta energy: -49.747
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -563.871319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.871319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.049207 (E_RNA)
where:
Base-Base interactions energy: -412.574
where: short stacking energy: -167.542
Base-Backbone interact. energy: -0.010
local terms energy: -152.788530
where:
bonds (distance) C4'-P energy: -20.952
bonds (distance) P-C4' energy: -24.648
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -24.011
tors. eta vs tors. theta energy: -50.565
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -551.020434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.020434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.181819 (E_RNA)
where:
Base-Base interactions energy: -399.682
where: short stacking energy: -152.110
Base-Backbone interact. energy: -0.003
local terms energy: -151.552618
where:
bonds (distance) C4'-P energy: -24.271
bonds (distance) P-C4' energy: -25.494
flat angles C4'-P-C4' energy: -34.411
flat angles P-C4'-P energy: -17.758
tors. eta vs tors. theta energy: -49.618
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -547.212514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.212514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.347156 (E_RNA)
where:
Base-Base interactions energy: -404.490
where: short stacking energy: -153.166
Base-Backbone interact. energy: -0.015
local terms energy: -142.842225
where:
bonds (distance) C4'-P energy: -22.048
bonds (distance) P-C4' energy: -22.981
flat angles C4'-P-C4' energy: -30.747
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -46.818
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: 6, replica: 7
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -530.505034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.505034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.188509 (E_RNA)
where:
Base-Base interactions energy: -388.877
where: short stacking energy: -155.358
Base-Backbone interact. energy: -0.008
local terms energy: -143.963535
where:
bonds (distance) C4'-P energy: -21.905
bonds (distance) P-C4' energy: -32.922
flat angles C4'-P-C4' energy: -21.702
flat angles P-C4'-P energy: -21.890
tors. eta vs tors. theta energy: -45.544
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -534.005580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.005580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.065584 (E_RNA)
where:
Base-Base interactions energy: -388.025
where: short stacking energy: -163.983
Base-Backbone interact. energy: -0.166
local terms energy: -146.874573
where:
bonds (distance) C4'-P energy: -21.984
bonds (distance) P-C4' energy: -24.211
flat angles C4'-P-C4' energy: -30.584
flat angles P-C4'-P energy: -19.960
tors. eta vs tors. theta energy: -50.135
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -506.660496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.660496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.877333 (E_RNA)
where:
Base-Base interactions energy: -369.316
where: short stacking energy: -136.903
Base-Backbone interact. energy: -0.356
local terms energy: -137.205159
where:
bonds (distance) C4'-P energy: -25.649
bonds (distance) P-C4' energy: -21.982
flat angles C4'-P-C4' energy: -27.264
flat angles P-C4'-P energy: -18.452
tors. eta vs tors. theta energy: -43.859
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: 9, replica: 3
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -502.017303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.017303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.474258 (E_RNA)
where:
Base-Base interactions energy: -360.347
where: short stacking energy: -144.399
Base-Backbone interact. energy: -0.146
local terms energy: -141.981266
where:
bonds (distance) C4'-P energy: -23.042
bonds (distance) P-C4' energy: -23.901
flat angles C4'-P-C4' energy: -28.944
flat angles P-C4'-P energy: -27.340
tors. eta vs tors. theta energy: -38.754
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: 9
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -504.210363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.210363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.476711 (E_RNA)
where:
Base-Base interactions energy: -367.062
where: short stacking energy: -146.428
Base-Backbone interact. energy: -0.010
local terms energy: -137.405160
where:
bonds (distance) C4'-P energy: -17.102
bonds (distance) P-C4' energy: -25.619
flat angles C4'-P-C4' energy: -32.221
flat angles P-C4'-P energy: -16.976
tors. eta vs tors. theta energy: -45.487
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -571.926128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.926128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.567345 (E_RNA)
where:
Base-Base interactions energy: -414.516
where: short stacking energy: -171.328
Base-Backbone interact. energy: -0.700
local terms energy: -159.304178
where:
bonds (distance) C4'-P energy: -24.949
bonds (distance) P-C4' energy: -29.071
flat angles C4'-P-C4' energy: -33.025
flat angles P-C4'-P energy: -22.548
tors. eta vs tors. theta energy: -49.711
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -551.089175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.089175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.224398 (E_RNA)
where:
Base-Base interactions energy: -402.287
where: short stacking energy: -159.683
Base-Backbone interact. energy: -0.167
local terms energy: -148.770222
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -28.292
flat angles C4'-P-C4' energy: -29.475
flat angles P-C4'-P energy: -20.156
tors. eta vs tors. theta energy: -44.282
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: 2
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -557.877971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.877971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.899855 (E_RNA)
where:
Base-Base interactions energy: -401.718
where: short stacking energy: -159.506
Base-Backbone interact. energy: -0.016
local terms energy: -156.165992
where:
bonds (distance) C4'-P energy: -28.145
bonds (distance) P-C4' energy: -24.631
flat angles C4'-P-C4' energy: -30.328
flat angles P-C4'-P energy: -24.480
tors. eta vs tors. theta energy: -48.583
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: 4, replica: 10
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -553.115006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.115006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.397024 (E_RNA)
where:
Base-Base interactions energy: -395.501
where: short stacking energy: -158.750
Base-Backbone interact. energy: -0.001
local terms energy: -157.894418
where:
bonds (distance) C4'-P energy: -22.958
bonds (distance) P-C4' energy: -25.658
flat angles C4'-P-C4' energy: -32.708
flat angles P-C4'-P energy: -25.378
tors. eta vs tors. theta energy: -51.193
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: 387
Temperature: 1.100000
Total energy: -545.892194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.892194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.978132 (E_RNA)
where:
Base-Base interactions energy: -387.915
where: short stacking energy: -152.278
Base-Backbone interact. energy: -0.038
local terms energy: -158.025640
where:
bonds (distance) C4'-P energy: -25.795
bonds (distance) P-C4' energy: -28.832
flat angles C4'-P-C4' energy: -32.620
flat angles P-C4'-P energy: -23.239
tors. eta vs tors. theta energy: -47.540
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: 6
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -532.917820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.917820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.305410 (E_RNA)
where:
Base-Base interactions energy: -387.987
where: short stacking energy: -152.917
Base-Backbone interact. energy: -0.023
local terms energy: -145.294737
where:
bonds (distance) C4'-P energy: -23.305
bonds (distance) P-C4' energy: -23.017
flat angles C4'-P-C4' energy: -26.267
flat angles P-C4'-P energy: -23.162
tors. eta vs tors. theta energy: -49.545
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -544.649820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.649820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.666033 (E_RNA)
where:
Base-Base interactions energy: -398.223
where: short stacking energy: -157.566
Base-Backbone interact. energy: -0.021
local terms energy: -147.018412
where:
bonds (distance) C4'-P energy: -27.122
bonds (distance) P-C4' energy: -17.978
flat angles C4'-P-C4' energy: -31.835
flat angles P-C4'-P energy: -23.224
tors. eta vs tors. theta energy: -46.859
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -503.556250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.556250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.874361 (E_RNA)
where:
Base-Base interactions energy: -371.011
where: short stacking energy: -145.571
Base-Backbone interact. energy: -0.577
local terms energy: -132.287002
where:
bonds (distance) C4'-P energy: -22.437
bonds (distance) P-C4' energy: -20.362
flat angles C4'-P-C4' energy: -29.360
flat angles P-C4'-P energy: -16.767
tors. eta vs tors. theta energy: -43.362
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: 9, replica: 1
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -501.938727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.938727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.293701 (E_RNA)
where:
Base-Base interactions energy: -369.328
where: short stacking energy: -140.007
Base-Backbone interact. energy: -0.258
local terms energy: -134.512999
where:
bonds (distance) C4'-P energy: -21.106
bonds (distance) P-C4' energy: -24.948
flat angles C4'-P-C4' energy: -25.133
flat angles P-C4'-P energy: -23.007
tors. eta vs tors. theta energy: -40.320
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -505.736899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.736899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.084303 (E_RNA)
where:
Base-Base interactions energy: -375.676
where: short stacking energy: -146.695
Base-Backbone interact. energy: -0.004
local terms energy: -130.405119
where:
bonds (distance) C4'-P energy: -23.010
bonds (distance) P-C4' energy: -11.861
flat angles C4'-P-C4' energy: -28.112
flat angles P-C4'-P energy: -20.974
tors. eta vs tors. theta energy: -46.448
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: 1, replica: 8
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -568.762225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.762225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.196149 (E_RNA)
where:
Base-Base interactions energy: -399.594
where: short stacking energy: -163.679
Base-Backbone interact. energy: -0.000
local terms energy: -169.601574
where:
bonds (distance) C4'-P energy: -30.586
bonds (distance) P-C4' energy: -31.165
flat angles C4'-P-C4' energy: -32.389
flat angles P-C4'-P energy: -27.031
tors. eta vs tors. theta energy: -48.431
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: 5
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -556.462430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.462430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.605389 (E_RNA)
where:
Base-Base interactions energy: -399.345
where: short stacking energy: -152.084
Base-Backbone interact. energy: -0.004
local terms energy: -157.256708
where:
bonds (distance) C4'-P energy: -28.981
bonds (distance) P-C4' energy: -29.828
flat angles C4'-P-C4' energy: -32.122
flat angles P-C4'-P energy: -20.540
tors. eta vs tors. theta energy: -45.785
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: 388
Temperature: 1.000000
Total energy: -565.184861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.184861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.241021 (E_RNA)
where:
Base-Base interactions energy: -408.296
where: short stacking energy: -166.264
Base-Backbone interact. energy: -0.066
local terms energy: -156.878950
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -32.961
flat angles C4'-P-C4' energy: -32.718
flat angles P-C4'-P energy: -16.480
tors. eta vs tors. theta energy: -48.440
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: 4, replica: 2
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -545.395297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.395297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.216894 (E_RNA)
where:
Base-Base interactions energy: -401.535
where: short stacking energy: -162.710
Base-Backbone interact. energy: -0.309
local terms energy: -144.372818
where:
bonds (distance) C4'-P energy: -30.768
bonds (distance) P-C4' energy: -15.237
flat angles C4'-P-C4' energy: -30.859
flat angles P-C4'-P energy: -19.956
tors. eta vs tors. theta energy: -47.553
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: 5, replica: 6
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -547.884684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.884684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.542396 (E_RNA)
where:
Base-Base interactions energy: -402.758
where: short stacking energy: -164.926
Base-Backbone interact. energy: -0.002
local terms energy: -145.782269
where:
bonds (distance) C4'-P energy: -18.316
bonds (distance) P-C4' energy: -27.317
flat angles C4'-P-C4' energy: -29.710
flat angles P-C4'-P energy: -22.430
tors. eta vs tors. theta energy: -48.009
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -543.290160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.290160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.432174 (E_RNA)
where:
Base-Base interactions energy: -387.672
where: short stacking energy: -148.118
Base-Backbone interact. energy: -0.013
local terms energy: -155.747521
where:
bonds (distance) C4'-P energy: -28.098
bonds (distance) P-C4' energy: -26.137
flat angles C4'-P-C4' energy: -34.242
flat angles P-C4'-P energy: -20.162
tors. eta vs tors. theta energy: -47.110
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: 7
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -511.289257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.289257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.717090 (E_RNA)
where:
Base-Base interactions energy: -371.426
where: short stacking energy: -142.959
Base-Backbone interact. energy: -0.180
local terms energy: -140.110923
where:
bonds (distance) C4'-P energy: -26.310
bonds (distance) P-C4' energy: -21.328
flat angles C4'-P-C4' energy: -27.007
flat angles P-C4'-P energy: -24.069
tors. eta vs tors. theta energy: -41.398
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: 3
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -515.175701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.175701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.559048 (E_RNA)
where:
Base-Base interactions energy: -374.834
where: short stacking energy: -144.170
Base-Backbone interact. energy: -0.031
local terms energy: -140.755369
where:
bonds (distance) C4'-P energy: -29.755
bonds (distance) P-C4' energy: -20.621
flat angles C4'-P-C4' energy: -26.774
flat angles P-C4'-P energy: -18.349
tors. eta vs tors. theta energy: -45.257
Dist. restrs. and SS energy: 0.383 (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: 1
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -508.126211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.126211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.931719 (E_RNA)
where:
Base-Base interactions energy: -365.917
where: short stacking energy: -141.892
Base-Backbone interact. energy: -0.193
local terms energy: -143.484511
where:
bonds (distance) C4'-P energy: -26.297
bonds (distance) P-C4' energy: -24.231
flat angles C4'-P-C4' energy: -26.447
flat angles P-C4'-P energy: -22.652
tors. eta vs tors. theta energy: -43.858
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -498.036504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.036504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.574674 (E_RNA)
where:
Base-Base interactions energy: -358.152
where: short stacking energy: -139.937
Base-Backbone interact. energy: -0.001
local terms energy: -140.421964
where:
bonds (distance) C4'-P energy: -29.539
bonds (distance) P-C4' energy: -22.514
flat angles C4'-P-C4' energy: -30.568
flat angles P-C4'-P energy: -16.117
tors. eta vs tors. theta energy: -41.685
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: 1, replica: 8
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -570.830141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.830141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.107951 (E_RNA)
where:
Base-Base interactions energy: -413.277
where: short stacking energy: -163.850
Base-Backbone interact. energy: -0.242
local terms energy: -157.589427
where:
bonds (distance) C4'-P energy: -25.592
bonds (distance) P-C4' energy: -27.347
flat angles C4'-P-C4' energy: -31.285
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -48.984
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -564.778030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.778030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.926004 (E_RNA)
where:
Base-Base interactions energy: -403.594
where: short stacking energy: -166.157
Base-Backbone interact. energy: -0.002
local terms energy: -161.329258
where:
bonds (distance) C4'-P energy: -22.993
bonds (distance) P-C4' energy: -32.181
flat angles C4'-P-C4' energy: -32.342
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -49.282
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: 5
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -561.223310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.223310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.589790 (E_RNA)
where:
Base-Base interactions energy: -394.347
where: short stacking energy: -158.004
Base-Backbone interact. energy: -0.323
local terms energy: -166.919934
where:
bonds (distance) C4'-P energy: -30.044
bonds (distance) P-C4' energy: -26.124
flat angles C4'-P-C4' energy: -35.452
flat angles P-C4'-P energy: -23.497
tors. eta vs tors. theta energy: -51.803
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: 6
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -550.022983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.022983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.133824 (E_RNA)
where:
Base-Base interactions energy: -404.215
where: short stacking energy: -163.303
Base-Backbone interact. energy: -0.003
local terms energy: -145.915371
where:
bonds (distance) C4'-P energy: -23.893
bonds (distance) P-C4' energy: -23.187
flat angles C4'-P-C4' energy: -29.797
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -46.941
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: 5, replica: 2
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -538.143436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.143436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.662981 (E_RNA)
where:
Base-Base interactions energy: -383.210
where: short stacking energy: -150.016
Base-Backbone interact. energy: -0.002
local terms energy: -155.804627
where:
bonds (distance) C4'-P energy: -32.202
bonds (distance) P-C4' energy: -20.709
flat angles C4'-P-C4' energy: -32.803
flat angles P-C4'-P energy: -20.816
tors. eta vs tors. theta energy: -49.274
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -515.623388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.623388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.288490 (E_RNA)
where:
Base-Base interactions energy: -374.172
where: short stacking energy: -142.297
Base-Backbone interact. energy: -0.155
local terms energy: -141.961173
where:
bonds (distance) C4'-P energy: -29.033
bonds (distance) P-C4' energy: -23.711
flat angles C4'-P-C4' energy: -31.153
flat angles P-C4'-P energy: -14.519
tors. eta vs tors. theta energy: -43.545
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -531.353440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.353440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.695482 (E_RNA)
where:
Base-Base interactions energy: -389.510
where: short stacking energy: -157.104
Base-Backbone interact. energy: -0.001
local terms energy: -142.184043
where:
bonds (distance) C4'-P energy: -20.116
bonds (distance) P-C4' energy: -29.275
flat angles C4'-P-C4' energy: -26.305
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -45.235
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: 1
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -514.917882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.917882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.473716 (E_RNA)
where:
Base-Base interactions energy: -382.674
where: short stacking energy: -155.275
Base-Backbone interact. energy: -0.005
local terms energy: -132.809572
where:
bonds (distance) C4'-P energy: -21.546
bonds (distance) P-C4' energy: -25.443
flat angles C4'-P-C4' energy: -24.439
flat angles P-C4'-P energy: -13.616
tors. eta vs tors. theta energy: -47.765
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -516.458087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.458087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.701955 (E_RNA)
where:
Base-Base interactions energy: -387.987
where: short stacking energy: -154.287
Base-Backbone interact. energy: -0.009
local terms energy: -130.727301
where:
bonds (distance) C4'-P energy: -18.592
bonds (distance) P-C4' energy: -22.275
flat angles C4'-P-C4' energy: -29.346
flat angles P-C4'-P energy: -15.603
tors. eta vs tors. theta energy: -44.911
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -486.095025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.095025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.295807 (E_RNA)
where:
Base-Base interactions energy: -369.101
where: short stacking energy: -141.585
Base-Backbone interact. energy: 0.168
local terms energy: -118.108149
where:
bonds (distance) C4'-P energy: -12.465
bonds (distance) P-C4' energy: -20.205
flat angles C4'-P-C4' energy: -29.846
flat angles P-C4'-P energy: -13.649
tors. eta vs tors. theta energy: -41.943
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -567.809559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.809559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.328805 (E_RNA)
where:
Base-Base interactions energy: -406.670
where: short stacking energy: -162.659
Base-Backbone interact. energy: -0.001
local terms energy: -161.657092
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -26.724
flat angles C4'-P-C4' energy: -34.539
flat angles P-C4'-P energy: -25.157
tors. eta vs tors. theta energy: -45.824
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -560.515825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.515825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.572260 (E_RNA)
where:
Base-Base interactions energy: -399.693
where: short stacking energy: -155.033
Base-Backbone interact. energy: -0.024
local terms energy: -160.854992
where:
bonds (distance) C4'-P energy: -28.437
bonds (distance) P-C4' energy: -32.821
flat angles C4'-P-C4' energy: -29.252
flat angles P-C4'-P energy: -21.692
tors. eta vs tors. theta energy: -48.652
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -552.317412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.317412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.505289 (E_RNA)
where:
Base-Base interactions energy: -399.512
where: short stacking energy: -156.707
Base-Backbone interact. energy: -0.001
local terms energy: -152.992797
where:
bonds (distance) C4'-P energy: -23.358
bonds (distance) P-C4' energy: -26.934
flat angles C4'-P-C4' energy: -30.553
flat angles P-C4'-P energy: -25.969
tors. eta vs tors. theta energy: -46.179
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: 5
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -543.719108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.719108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.290237 (E_RNA)
where:
Base-Base interactions energy: -394.880
where: short stacking energy: -154.725
Base-Backbone interact. energy: -0.003
local terms energy: -149.406556
where:
bonds (distance) C4'-P energy: -28.773
bonds (distance) P-C4' energy: -21.124
flat angles C4'-P-C4' energy: -27.019
flat angles P-C4'-P energy: -22.920
tors. eta vs tors. theta energy: -49.570
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -544.421132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.421132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.800110 (E_RNA)
where:
Base-Base interactions energy: -393.739
where: short stacking energy: -157.620
Base-Backbone interact. energy: -0.286
local terms energy: -150.774963
where:
bonds (distance) C4'-P energy: -28.127
bonds (distance) P-C4' energy: -27.282
flat angles C4'-P-C4' energy: -30.291
flat angles P-C4'-P energy: -20.823
tors. eta vs tors. theta energy: -44.253
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: 2
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -526.303013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.303013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.736983 (E_RNA)
where:
Base-Base interactions energy: -387.934
where: short stacking energy: -156.096
Base-Backbone interact. energy: -0.005
local terms energy: -140.233495
where:
bonds (distance) C4'-P energy: -25.788
bonds (distance) P-C4' energy: -22.338
flat angles C4'-P-C4' energy: -22.059
flat angles P-C4'-P energy: -22.083
tors. eta vs tors. theta energy: -47.966
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -525.717737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.717737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.392429 (E_RNA)
where:
Base-Base interactions energy: -381.771
where: short stacking energy: -150.873
Base-Backbone interact. energy: -0.008
local terms energy: -146.622837
where:
bonds (distance) C4'-P energy: -22.852
bonds (distance) P-C4' energy: -25.205
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -19.263
tors. eta vs tors. theta energy: -46.597
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -517.172146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.172146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.523699 (E_RNA)
where:
Base-Base interactions energy: -374.533
where: short stacking energy: -148.137
Base-Backbone interact. energy: -0.165
local terms energy: -142.826308
where:
bonds (distance) C4'-P energy: -20.680
bonds (distance) P-C4' energy: -26.687
flat angles C4'-P-C4' energy: -29.604
flat angles P-C4'-P energy: -21.946
tors. eta vs tors. theta energy: -43.910
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: 9, replica: 3
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -503.046308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.046308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.954931 (E_RNA)
where:
Base-Base interactions energy: -374.492
where: short stacking energy: -147.933
Base-Backbone interact. energy: 1.282
local terms energy: -130.744484
where:
bonds (distance) C4'-P energy: -19.706
bonds (distance) P-C4' energy: -21.003
flat angles C4'-P-C4' energy: -26.341
flat angles P-C4'-P energy: -20.212
tors. eta vs tors. theta energy: -43.482
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -488.172034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.172034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.719904 (E_RNA)
where:
Base-Base interactions energy: -353.684
where: short stacking energy: -136.659
Base-Backbone interact. energy: -0.126
local terms energy: -134.910121
where:
bonds (distance) C4'-P energy: -25.431
bonds (distance) P-C4' energy: -25.747
flat angles C4'-P-C4' energy: -22.931
flat angles P-C4'-P energy: -18.094
tors. eta vs tors. theta energy: -42.707
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: 1, replica: 10
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -585.740518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.740518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.883378 (E_RNA)
where:
Base-Base interactions energy: -417.666
where: short stacking energy: -166.242
Base-Backbone interact. energy: -0.011
local terms energy: -168.206244
where:
bonds (distance) C4'-P energy: -31.732
bonds (distance) P-C4' energy: -32.077
flat angles C4'-P-C4' energy: -31.679
flat angles P-C4'-P energy: -21.306
tors. eta vs tors. theta energy: -51.412
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -565.754739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.754739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.870554 (E_RNA)
where:
Base-Base interactions energy: -406.383
where: short stacking energy: -159.283
Base-Backbone interact. energy: -0.486
local terms energy: -159.001103
where:
bonds (distance) C4'-P energy: -25.553
bonds (distance) P-C4' energy: -30.307
flat angles C4'-P-C4' energy: -30.066
flat angles P-C4'-P energy: -26.212
tors. eta vs tors. theta energy: -46.864
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: 8
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -557.116523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.116523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.304409 (E_RNA)
where:
Base-Base interactions energy: -399.257
where: short stacking energy: -152.299
Base-Backbone interact. energy: -0.014
local terms energy: -158.187978
where:
bonds (distance) C4'-P energy: -30.343
bonds (distance) P-C4' energy: -27.949
flat angles C4'-P-C4' energy: -30.398
flat angles P-C4'-P energy: -21.317
tors. eta vs tors. theta energy: -48.180
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -544.606347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.606347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.934162 (E_RNA)
where:
Base-Base interactions energy: -399.906
where: short stacking energy: -160.127
Base-Backbone interact. energy: -0.274
local terms energy: -144.754148
where:
bonds (distance) C4'-P energy: -12.828
bonds (distance) P-C4' energy: -26.254
flat angles C4'-P-C4' energy: -31.151
flat angles P-C4'-P energy: -26.887
tors. eta vs tors. theta energy: -47.634
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: 5
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -545.936631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.936631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.436958 (E_RNA)
where:
Base-Base interactions energy: -396.219
where: short stacking energy: -157.017
Base-Backbone interact. energy: -0.298
local terms energy: -149.920213
where:
bonds (distance) C4'-P energy: -22.864
bonds (distance) P-C4' energy: -25.204
flat angles C4'-P-C4' energy: -32.666
flat angles P-C4'-P energy: -21.798
tors. eta vs tors. theta energy: -47.388
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -499.914162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.914162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.646610 (E_RNA)
where:
Base-Base interactions energy: -360.664
where: short stacking energy: -140.421
Base-Backbone interact. energy: -0.285
local terms energy: -139.698376
where:
bonds (distance) C4'-P energy: -20.912
bonds (distance) P-C4' energy: -27.912
flat angles C4'-P-C4' energy: -29.344
flat angles P-C4'-P energy: -18.748
tors. eta vs tors. theta energy: -42.783
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -527.257658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.257658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.892440 (E_RNA)
where:
Base-Base interactions energy: -388.349
where: short stacking energy: -156.299
Base-Backbone interact. energy: -0.018
local terms energy: -140.092470
where:
bonds (distance) C4'-P energy: -23.315
bonds (distance) P-C4' energy: -24.669
flat angles C4'-P-C4' energy: -27.722
flat angles P-C4'-P energy: -16.503
tors. eta vs tors. theta energy: -47.883
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -503.729138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.729138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.285769 (E_RNA)
where:
Base-Base interactions energy: -362.277
where: short stacking energy: -138.609
Base-Backbone interact. energy: -0.002
local terms energy: -142.041261
where:
bonds (distance) C4'-P energy: -20.317
bonds (distance) P-C4' energy: -28.559
flat angles C4'-P-C4' energy: -29.311
flat angles P-C4'-P energy: -21.050
tors. eta vs tors. theta energy: -42.804
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -541.757851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.757851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.328336 (E_RNA)
where:
Base-Base interactions energy: -389.329
where: short stacking energy: -156.068
Base-Backbone interact. energy: -0.017
local terms energy: -152.982047
where:
bonds (distance) C4'-P energy: -22.610
bonds (distance) P-C4' energy: -32.117
flat angles C4'-P-C4' energy: -28.277
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -46.303
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: 10, replica: 9
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -489.645104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.645104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.783840 (E_RNA)
where:
Base-Base interactions energy: -357.803
where: short stacking energy: -140.668
Base-Backbone interact. energy: 1.644
local terms energy: -136.442818
where:
bonds (distance) C4'-P energy: -28.665
bonds (distance) P-C4' energy: -20.740
flat angles C4'-P-C4' energy: -20.164
flat angles P-C4'-P energy: -20.359
tors. eta vs tors. theta energy: -46.515
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -562.515911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.515911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.650967 (E_RNA)
where:
Base-Base interactions energy: -412.144
where: short stacking energy: -160.011
Base-Backbone interact. energy: -0.002
local terms energy: -150.504423
where:
bonds (distance) C4'-P energy: -29.463
bonds (distance) P-C4' energy: -23.036
flat angles C4'-P-C4' energy: -29.242
flat angles P-C4'-P energy: -22.761
tors. eta vs tors. theta energy: -46.003
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: 10
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -567.257590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.257590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.394407 (E_RNA)
where:
Base-Base interactions energy: -406.424
where: short stacking energy: -165.917
Base-Backbone interact. energy: -0.157
local terms energy: -160.813196
where:
bonds (distance) C4'-P energy: -25.598
bonds (distance) P-C4' energy: -29.441
flat angles C4'-P-C4' energy: -34.659
flat angles P-C4'-P energy: -22.767
tors. eta vs tors. theta energy: -48.348
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: 3, replica: 8
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -560.557188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.557188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.652146 (E_RNA)
where:
Base-Base interactions energy: -403.897
where: short stacking energy: -158.834
Base-Backbone interact. energy: -0.591
local terms energy: -159.239880
where:
bonds (distance) C4'-P energy: -28.382
bonds (distance) P-C4' energy: -27.621
flat angles C4'-P-C4' energy: -33.134
flat angles P-C4'-P energy: -21.356
tors. eta vs tors. theta energy: -48.746
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -562.657589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.657589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.816222 (E_RNA)
where:
Base-Base interactions energy: -405.915
where: short stacking energy: -168.258
Base-Backbone interact. energy: -0.001
local terms energy: -156.900799
where:
bonds (distance) C4'-P energy: -21.483
bonds (distance) P-C4' energy: -27.017
flat angles C4'-P-C4' energy: -34.984
flat angles P-C4'-P energy: -24.756
tors. eta vs tors. theta energy: -48.661
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -550.228049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.228049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.438000 (E_RNA)
where:
Base-Base interactions energy: -389.658
where: short stacking energy: -152.524
Base-Backbone interact. energy: -0.041
local terms energy: -160.739344
where:
bonds (distance) C4'-P energy: -23.534
bonds (distance) P-C4' energy: -29.342
flat angles C4'-P-C4' energy: -34.833
flat angles P-C4'-P energy: -25.719
tors. eta vs tors. theta energy: -47.311
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -491.499311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.499311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.868372 (E_RNA)
where:
Base-Base interactions energy: -368.841
where: short stacking energy: -139.429
Base-Backbone interact. energy: 0.107
local terms energy: -123.134012
where:
bonds (distance) C4'-P energy: -21.497
bonds (distance) P-C4' energy: -26.102
flat angles C4'-P-C4' energy: -21.539
flat angles P-C4'-P energy: -15.128
tors. eta vs tors. theta energy: -38.868
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: 392
Temperature: 1.200000
Total energy: -522.528236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.528236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.125560 (E_RNA)
where:
Base-Base interactions energy: -381.065
where: short stacking energy: -146.344
Base-Backbone interact. energy: -0.010
local terms energy: -142.585453
where:
bonds (distance) C4'-P energy: -26.884
bonds (distance) P-C4' energy: -21.197
flat angles C4'-P-C4' energy: -28.069
flat angles P-C4'-P energy: -20.347
tors. eta vs tors. theta energy: -46.089
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -512.194667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.194667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.637467 (E_RNA)
where:
Base-Base interactions energy: -381.668
where: short stacking energy: -141.881
Base-Backbone interact. energy: -0.008
local terms energy: -130.960835
where:
bonds (distance) C4'-P energy: -16.754
bonds (distance) P-C4' energy: -20.605
flat angles C4'-P-C4' energy: -28.408
flat angles P-C4'-P energy: -17.995
tors. eta vs tors. theta energy: -47.199
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: 9
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -509.074864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.074864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.382305 (E_RNA)
where:
Base-Base interactions energy: -377.028
where: short stacking energy: -142.995
Base-Backbone interact. energy: -0.026
local terms energy: -133.429199
where:
bonds (distance) C4'-P energy: -16.784
bonds (distance) P-C4' energy: -27.270
flat angles C4'-P-C4' energy: -23.590
flat angles P-C4'-P energy: -19.813
tors. eta vs tors. theta energy: -45.972
Dist. restrs. and SS energy: 0.307 (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: 4
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -494.757240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.757240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.373170 (E_RNA)
where:
Base-Base interactions energy: -359.240
where: short stacking energy: -142.011
Base-Backbone interact. energy: -0.020
local terms energy: -136.113623
where:
bonds (distance) C4'-P energy: -20.796
bonds (distance) P-C4' energy: -24.675
flat angles C4'-P-C4' energy: -33.286
flat angles P-C4'-P energy: -16.309
tors. eta vs tors. theta energy: -41.048
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: 1, replica: 6
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -572.484780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.484780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.994855 (E_RNA)
where:
Base-Base interactions energy: -413.847
where: short stacking energy: -163.240
Base-Backbone interact. energy: -0.022
local terms energy: -159.126126
where:
bonds (distance) C4'-P energy: -27.166
bonds (distance) P-C4' energy: -25.060
flat angles C4'-P-C4' energy: -34.334
flat angles P-C4'-P energy: -23.550
tors. eta vs tors. theta energy: -49.017
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: 2, replica: 8
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -555.300077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.300077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.475443 (E_RNA)
where:
Base-Base interactions energy: -400.489
where: short stacking energy: -160.081
Base-Backbone interact. energy: -0.004
local terms energy: -154.982851
where:
bonds (distance) C4'-P energy: -26.683
bonds (distance) P-C4' energy: -24.467
flat angles C4'-P-C4' energy: -31.545
flat angles P-C4'-P energy: -24.565
tors. eta vs tors. theta energy: -47.724
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: 10
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -555.499464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.499464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.713919 (E_RNA)
where:
Base-Base interactions energy: -402.234
where: short stacking energy: -162.738
Base-Backbone interact. energy: -0.050
local terms energy: -153.429805
where:
bonds (distance) C4'-P energy: -30.184
bonds (distance) P-C4' energy: -19.082
flat angles C4'-P-C4' energy: -32.960
flat angles P-C4'-P energy: -22.407
tors. eta vs tors. theta energy: -48.797
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: 4, replica: 5
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -553.594485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.594485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.746240 (E_RNA)
where:
Base-Base interactions energy: -395.820
where: short stacking energy: -156.748
Base-Backbone interact. energy: -0.000
local terms energy: -158.818878
where:
bonds (distance) C4'-P energy: -21.043
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -33.058
flat angles P-C4'-P energy: -28.304
tors. eta vs tors. theta energy: -46.702
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -559.677763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.677763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.864161 (E_RNA)
where:
Base-Base interactions energy: -395.780
where: short stacking energy: -159.763
Base-Backbone interact. energy: -0.124
local terms energy: -163.959664
where:
bonds (distance) C4'-P energy: -24.678
bonds (distance) P-C4' energy: -31.122
flat angles C4'-P-C4' energy: -31.686
flat angles P-C4'-P energy: -24.951
tors. eta vs tors. theta energy: -51.524
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: 6, replica: 3
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -514.827135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.827135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.977432 (E_RNA)
where:
Base-Base interactions energy: -375.844
where: short stacking energy: -150.791
Base-Backbone interact. energy: -0.003
local terms energy: -140.101270
where:
bonds (distance) C4'-P energy: -18.335
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -27.930
flat angles P-C4'-P energy: -18.158
tors. eta vs tors. theta energy: -47.298
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -493.989750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.989750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.295323 (E_RNA)
where:
Base-Base interactions energy: -365.510
where: short stacking energy: -130.054
Base-Backbone interact. energy: -0.048
local terms energy: -128.737676
where:
bonds (distance) C4'-P energy: -21.286
bonds (distance) P-C4' energy: -27.420
flat angles C4'-P-C4' energy: -24.003
flat angles P-C4'-P energy: -10.687
tors. eta vs tors. theta energy: -45.341
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: 9
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -508.662453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.662453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.932204 (E_RNA)
where:
Base-Base interactions energy: -379.147
where: short stacking energy: -147.757
Base-Backbone interact. energy: -0.631
local terms energy: -129.154288
where:
bonds (distance) C4'-P energy: -18.875
bonds (distance) P-C4' energy: -20.964
flat angles C4'-P-C4' energy: -28.814
flat angles P-C4'-P energy: -15.441
tors. eta vs tors. theta energy: -45.060
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -506.213798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.213798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.658137 (E_RNA)
where:
Base-Base interactions energy: -362.770
where: short stacking energy: -141.675
Base-Backbone interact. energy: -0.297
local terms energy: -143.590488
where:
bonds (distance) C4'-P energy: -19.967
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -27.970
flat angles P-C4'-P energy: -20.092
tors. eta vs tors. theta energy: -47.749
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: 4
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -500.217803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.217803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.653808 (E_RNA)
where:
Base-Base interactions energy: -367.632
where: short stacking energy: -144.511
Base-Backbone interact. energy: 2.966
local terms energy: -135.987823
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -21.056
flat angles C4'-P-C4' energy: -28.113
flat angles P-C4'-P energy: -14.271
tors. eta vs tors. theta energy: -45.311
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -568.467420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.467420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.640404 (E_RNA)
where:
Base-Base interactions energy: -409.935
where: short stacking energy: -166.129
Base-Backbone interact. energy: -0.486
local terms energy: -158.219128
where:
bonds (distance) C4'-P energy: -27.319
bonds (distance) P-C4' energy: -28.345
flat angles C4'-P-C4' energy: -32.316
flat angles P-C4'-P energy: -21.520
tors. eta vs tors. theta energy: -48.720
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: 6
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -571.971794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.971794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.203804 (E_RNA)
where:
Base-Base interactions energy: -410.414
where: short stacking energy: -165.366
Base-Backbone interact. energy: -0.448
local terms energy: -161.341752
where:
bonds (distance) C4'-P energy: -27.336
bonds (distance) P-C4' energy: -30.784
flat angles C4'-P-C4' energy: -29.409
flat angles P-C4'-P energy: -23.236
tors. eta vs tors. theta energy: -50.576
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -554.503664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.503664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.624487 (E_RNA)
where:
Base-Base interactions energy: -394.497
where: short stacking energy: -154.581
Base-Backbone interact. energy: -0.012
local terms energy: -160.115207
where:
bonds (distance) C4'-P energy: -27.543
bonds (distance) P-C4' energy: -24.446
flat angles C4'-P-C4' energy: -33.694
flat angles P-C4'-P energy: -22.581
tors. eta vs tors. theta energy: -51.852
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -547.602674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.602674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.971840 (E_RNA)
where:
Base-Base interactions energy: -399.718
where: short stacking energy: -154.984
Base-Backbone interact. energy: -0.002
local terms energy: -148.251513
where:
bonds (distance) C4'-P energy: -20.284
bonds (distance) P-C4' energy: -30.240
flat angles C4'-P-C4' energy: -26.774
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -47.398
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -532.129195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.129195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.303463 (E_RNA)
where:
Base-Base interactions energy: -390.360
where: short stacking energy: -156.856
Base-Backbone interact. energy: -0.287
local terms energy: -141.656749
where:
bonds (distance) C4'-P energy: -28.751
bonds (distance) P-C4' energy: -21.460
flat angles C4'-P-C4' energy: -30.791
flat angles P-C4'-P energy: -14.135
tors. eta vs tors. theta energy: -46.519
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: 7
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -549.962843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.962843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.464253 (E_RNA)
where:
Base-Base interactions energy: -396.864
where: short stacking energy: -161.236
Base-Backbone interact. energy: -0.296
local terms energy: -153.304320
where:
bonds (distance) C4'-P energy: -27.179
bonds (distance) P-C4' energy: -27.907
flat angles C4'-P-C4' energy: -28.083
flat angles P-C4'-P energy: -20.648
tors. eta vs tors. theta energy: -49.488
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: 9
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -535.040953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.040953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.325995 (E_RNA)
where:
Base-Base interactions energy: -387.707
where: short stacking energy: -147.941
Base-Backbone interact. energy: -0.005
local terms energy: -148.090819
where:
bonds (distance) C4'-P energy: -26.534
bonds (distance) P-C4' energy: -27.750
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -17.237
tors. eta vs tors. theta energy: -45.718
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -494.304877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.304877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.220490 (E_RNA)
where:
Base-Base interactions energy: -367.916
where: short stacking energy: -138.631
Base-Backbone interact. energy: 0.319
local terms energy: -127.669903
where:
bonds (distance) C4'-P energy: -23.028
bonds (distance) P-C4' energy: -18.432
flat angles C4'-P-C4' energy: -27.841
flat angles P-C4'-P energy: -16.719
tors. eta vs tors. theta energy: -41.650
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -494.031287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.031287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.628528 (E_RNA)
where:
Base-Base interactions energy: -348.108
where: short stacking energy: -129.723
Base-Backbone interact. energy: 0.121
local terms energy: -146.641390
where:
bonds (distance) C4'-P energy: -27.732
bonds (distance) P-C4' energy: -22.033
flat angles C4'-P-C4' energy: -29.299
flat angles P-C4'-P energy: -22.722
tors. eta vs tors. theta energy: -44.855
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: 1
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -504.839317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.839317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.144381 (E_RNA)
where:
Base-Base interactions energy: -371.443
where: short stacking energy: -150.810
Base-Backbone interact. energy: -0.001
local terms energy: -133.733923
where:
bonds (distance) C4'-P energy: -23.224
bonds (distance) P-C4' energy: -28.561
flat angles C4'-P-C4' energy: -27.178
flat angles P-C4'-P energy: -10.114
tors. eta vs tors. theta energy: -44.656
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -578.155214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.155214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.189056 (E_RNA)
where:
Base-Base interactions energy: -412.530
where: short stacking energy: -163.945
Base-Backbone interact. energy: -0.011
local terms energy: -165.647491
where:
bonds (distance) C4'-P energy: -27.305
bonds (distance) P-C4' energy: -31.032
flat angles C4'-P-C4' energy: -35.962
flat angles P-C4'-P energy: -24.327
tors. eta vs tors. theta energy: -47.021
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: 6
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -564.658061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.658061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.706840 (E_RNA)
where:
Base-Base interactions energy: -410.624
where: short stacking energy: -159.323
Base-Backbone interact. energy: -0.606
local terms energy: -153.476552
where:
bonds (distance) C4'-P energy: -22.648
bonds (distance) P-C4' energy: -25.381
flat angles C4'-P-C4' energy: -32.700
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -49.898
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: 3, replica: 5
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -555.044297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.044297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.140745 (E_RNA)
where:
Base-Base interactions energy: -395.908
where: short stacking energy: -160.979
Base-Backbone interact. energy: -0.116
local terms energy: -159.117119
where:
bonds (distance) C4'-P energy: -24.449
bonds (distance) P-C4' energy: -28.246
flat angles C4'-P-C4' energy: -32.967
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -49.755
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: 4, replica: 3
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -542.862781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.862781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.371050 (E_RNA)
where:
Base-Base interactions energy: -389.766
where: short stacking energy: -158.438
Base-Backbone interact. energy: -0.012
local terms energy: -153.593467
where:
bonds (distance) C4'-P energy: -29.174
bonds (distance) P-C4' energy: -27.114
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -17.273
tors. eta vs tors. theta energy: -47.894
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: 10
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -546.359015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.359015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.406488 (E_RNA)
where:
Base-Base interactions energy: -397.854
where: short stacking energy: -165.021
Base-Backbone interact. energy: -0.002
local terms energy: -151.365340
where:
bonds (distance) C4'-P energy: -23.640
bonds (distance) P-C4' energy: -25.835
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -21.732
tors. eta vs tors. theta energy: -49.236
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.815 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -526.119855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.119855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.517339 (E_RNA)
where:
Base-Base interactions energy: -376.100
where: short stacking energy: -142.778
Base-Backbone interact. energy: -0.375
local terms energy: -150.042310
where:
bonds (distance) C4'-P energy: -21.855
bonds (distance) P-C4' energy: -29.962
flat angles C4'-P-C4' energy: -29.028
flat angles P-C4'-P energy: -23.752
tors. eta vs tors. theta energy: -45.446
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -529.410746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.410746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.850658 (E_RNA)
where:
Base-Base interactions energy: -383.270
where: short stacking energy: -146.409
Base-Backbone interact. energy: -0.023
local terms energy: -148.111509
where:
bonds (distance) C4'-P energy: -19.767
bonds (distance) P-C4' energy: -25.568
flat angles C4'-P-C4' energy: -34.044
flat angles P-C4'-P energy: -21.906
tors. eta vs tors. theta energy: -46.827
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -526.512920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.512920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.826616 (E_RNA)
where:
Base-Base interactions energy: -381.070
where: short stacking energy: -148.282
Base-Backbone interact. energy: -0.030
local terms energy: -145.839521
where:
bonds (distance) C4'-P energy: -27.224
bonds (distance) P-C4' energy: -25.495
flat angles C4'-P-C4' energy: -30.571
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -43.273
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -467.979025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.979025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.785762 (E_RNA)
where:
Base-Base interactions energy: -333.563
where: short stacking energy: -122.111
Base-Backbone interact. energy: -0.003
local terms energy: -135.219097
where:
bonds (distance) C4'-P energy: -23.389
bonds (distance) P-C4' energy: -31.754
flat angles C4'-P-C4' energy: -28.114
flat angles P-C4'-P energy: -13.882
tors. eta vs tors. theta energy: -38.080
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -503.111791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.111791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.722557 (E_RNA)
where:
Base-Base interactions energy: -352.938
where: short stacking energy: -138.791
Base-Backbone interact. energy: -0.029
local terms energy: -150.755448
where:
bonds (distance) C4'-P energy: -24.489
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -29.103
flat angles P-C4'-P energy: -21.576
tors. eta vs tors. theta energy: -43.539
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -571.333807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.333807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.511991 (E_RNA)
where:
Base-Base interactions energy: -410.114
where: short stacking energy: -165.001
Base-Backbone interact. energy: -0.002
local terms energy: -161.395923
where:
bonds (distance) C4'-P energy: -27.069
bonds (distance) P-C4' energy: -30.611
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -22.908
tors. eta vs tors. theta energy: -49.460
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: 8
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -567.066825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.066825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.162825 (E_RNA)
where:
Base-Base interactions energy: -402.074
where: short stacking energy: -158.104
Base-Backbone interact. energy: -0.014
local terms energy: -165.074535
where:
bonds (distance) C4'-P energy: -26.890
bonds (distance) P-C4' energy: -32.115
flat angles C4'-P-C4' energy: -34.641
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -48.236
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: 3, replica: 3
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -556.751382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.751382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.065851 (E_RNA)
where:
Base-Base interactions energy: -397.304
where: short stacking energy: -159.703
Base-Backbone interact. energy: -0.362
local terms energy: -159.449039
where:
bonds (distance) C4'-P energy: -28.887
bonds (distance) P-C4' energy: -26.826
flat angles C4'-P-C4' energy: -29.608
flat angles P-C4'-P energy: -25.626
tors. eta vs tors. theta energy: -48.502
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -538.841336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.841336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.397954 (E_RNA)
where:
Base-Base interactions energy: -379.683
where: short stacking energy: -150.461
Base-Backbone interact. energy: -0.218
local terms energy: -159.496561
where:
bonds (distance) C4'-P energy: -32.961
bonds (distance) P-C4' energy: -29.705
flat angles C4'-P-C4' energy: -31.500
flat angles P-C4'-P energy: -18.957
tors. eta vs tors. theta energy: -46.373
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -544.382563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.382563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.707903 (E_RNA)
where:
Base-Base interactions energy: -386.267
where: short stacking energy: -145.926
Base-Backbone interact. energy: -0.002
local terms energy: -158.439128
where:
bonds (distance) C4'-P energy: -30.663
bonds (distance) P-C4' energy: -26.152
flat angles C4'-P-C4' energy: -31.728
flat angles P-C4'-P energy: -20.916
tors. eta vs tors. theta energy: -48.979
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: 6, replica: 9
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -537.888009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.888009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.349217 (E_RNA)
where:
Base-Base interactions energy: -396.273
where: short stacking energy: -157.819
Base-Backbone interact. energy: -0.212
local terms energy: -142.901343
where:
bonds (distance) C4'-P energy: -25.431
bonds (distance) P-C4' energy: -21.930
flat angles C4'-P-C4' energy: -29.538
flat angles P-C4'-P energy: -19.057
tors. eta vs tors. theta energy: -46.944
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -536.457138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.457138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.042639 (E_RNA)
where:
Base-Base interactions energy: -382.705
where: short stacking energy: -150.181
Base-Backbone interact. energy: -0.000
local terms energy: -154.483195
where:
bonds (distance) C4'-P energy: -27.490
bonds (distance) P-C4' energy: -28.003
flat angles C4'-P-C4' energy: -27.392
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -47.414
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -520.057889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.057889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.903043 (E_RNA)
where:
Base-Base interactions energy: -392.582
where: short stacking energy: -162.583
Base-Backbone interact. energy: -0.588
local terms energy: -127.732679
where:
bonds (distance) C4'-P energy: -19.457
bonds (distance) P-C4' energy: -12.358
flat angles C4'-P-C4' energy: -27.966
flat angles P-C4'-P energy: -18.429
tors. eta vs tors. theta energy: -49.523
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -527.654509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.654509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.134364 (E_RNA)
where:
Base-Base interactions energy: -388.412
where: short stacking energy: -162.007
Base-Backbone interact. energy: -0.009
local terms energy: -139.712782
where:
bonds (distance) C4'-P energy: -23.719
bonds (distance) P-C4' energy: -21.792
flat angles C4'-P-C4' energy: -29.078
flat angles P-C4'-P energy: -18.178
tors. eta vs tors. theta energy: -46.945
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -466.520909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.520909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.732206 (E_RNA)
where:
Base-Base interactions energy: -344.374
where: short stacking energy: -130.252
Base-Backbone interact. energy: -0.188
local terms energy: -123.170340
where:
bonds (distance) C4'-P energy: -17.295
bonds (distance) P-C4' energy: -24.273
flat angles C4'-P-C4' energy: -30.521
flat angles P-C4'-P energy: -13.591
tors. eta vs tors. theta energy: -37.490
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -568.104341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.104341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.461076 (E_RNA)
where:
Base-Base interactions energy: -402.839
where: short stacking energy: -161.858
Base-Backbone interact. energy: -0.005
local terms energy: -165.617758
where:
bonds (distance) C4'-P energy: -27.779
bonds (distance) P-C4' energy: -31.692
flat angles C4'-P-C4' energy: -33.692
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -49.415
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -559.256688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.256688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.878580 (E_RNA)
where:
Base-Base interactions energy: -404.717
where: short stacking energy: -168.053
Base-Backbone interact. energy: -0.699
local terms energy: -154.462830
where:
bonds (distance) C4'-P energy: -27.421
bonds (distance) P-C4' energy: -26.360
flat angles C4'-P-C4' energy: -32.434
flat angles P-C4'-P energy: -19.949
tors. eta vs tors. theta energy: -48.298
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -555.852183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.852183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.034851 (E_RNA)
where:
Base-Base interactions energy: -404.275
where: short stacking energy: -161.789
Base-Backbone interact. energy: -0.124
local terms energy: -151.636263
where:
bonds (distance) C4'-P energy: -27.563
bonds (distance) P-C4' energy: -23.510
flat angles C4'-P-C4' energy: -29.421
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -48.067
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: 10
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -546.024078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.024078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.269128 (E_RNA)
where:
Base-Base interactions energy: -388.000
where: short stacking energy: -152.182
Base-Backbone interact. energy: -0.005
local terms energy: -158.750015
where:
bonds (distance) C4'-P energy: -21.430
bonds (distance) P-C4' energy: -30.047
flat angles C4'-P-C4' energy: -33.239
flat angles P-C4'-P energy: -26.031
tors. eta vs tors. theta energy: -48.003
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -528.515767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.515767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.148482 (E_RNA)
where:
Base-Base interactions energy: -382.870
where: short stacking energy: -144.550
Base-Backbone interact. energy: -1.185
local terms energy: -145.093838
where:
bonds (distance) C4'-P energy: -23.568
bonds (distance) P-C4' energy: -27.756
flat angles C4'-P-C4' energy: -31.565
flat angles P-C4'-P energy: -18.998
tors. eta vs tors. theta energy: -43.207
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -534.713473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.713473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.994916 (E_RNA)
where:
Base-Base interactions energy: -386.376
where: short stacking energy: -151.256
Base-Backbone interact. energy: -0.002
local terms energy: -148.901247
where:
bonds (distance) C4'-P energy: -24.650
bonds (distance) P-C4' energy: -23.706
flat angles C4'-P-C4' energy: -30.147
flat angles P-C4'-P energy: -25.060
tors. eta vs tors. theta energy: -45.339
Dist. restrs. and SS energy: 0.281 (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: 9
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -527.759094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.759094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.264690 (E_RNA)
where:
Base-Base interactions energy: -379.158
where: short stacking energy: -150.826
Base-Backbone interact. energy: -0.304
local terms energy: -148.802806
where:
bonds (distance) C4'-P energy: -24.459
bonds (distance) P-C4' energy: -26.092
flat angles C4'-P-C4' energy: -28.441
flat angles P-C4'-P energy: -21.545
tors. eta vs tors. theta energy: -48.266
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: 8, replica: 1
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -514.811546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.811546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.066053 (E_RNA)
where:
Base-Base interactions energy: -379.639
where: short stacking energy: -145.823
Base-Backbone interact. energy: 0.378
local terms energy: -139.758396
where:
bonds (distance) C4'-P energy: -16.694
bonds (distance) P-C4' energy: -25.446
flat angles C4'-P-C4' energy: -32.800
flat angles P-C4'-P energy: -19.295
tors. eta vs tors. theta energy: -45.524
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.954 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -509.946558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.946558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.568257 (E_RNA)
where:
Base-Base interactions energy: -372.802
where: short stacking energy: -149.397
Base-Backbone interact. energy: -1.002
local terms energy: -136.764195
where:
bonds (distance) C4'-P energy: -19.373
bonds (distance) P-C4' energy: -25.959
flat angles C4'-P-C4' energy: -27.561
flat angles P-C4'-P energy: -20.283
tors. eta vs tors. theta energy: -43.587
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: 10, replica: 2
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -463.862384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.862384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.071241 (E_RNA)
where:
Base-Base interactions energy: -334.456
where: short stacking energy: -127.579
Base-Backbone interact. energy: -0.478
local terms energy: -130.136445
where:
bonds (distance) C4'-P energy: -23.358
bonds (distance) P-C4' energy: -23.432
flat angles C4'-P-C4' energy: -27.342
flat angles P-C4'-P energy: -20.800
tors. eta vs tors. theta energy: -35.204
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -567.424438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.424438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.564955 (E_RNA)
where:
Base-Base interactions energy: -407.002
where: short stacking energy: -163.186
Base-Backbone interact. energy: -0.280
local terms energy: -160.282898
where:
bonds (distance) C4'-P energy: -25.555
bonds (distance) P-C4' energy: -27.215
flat angles C4'-P-C4' energy: -34.357
flat angles P-C4'-P energy: -24.155
tors. eta vs tors. theta energy: -49.001
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: 398
Temperature: 0.950000
Total energy: -570.849578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.849578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.280035 (E_RNA)
where:
Base-Base interactions energy: -410.782
where: short stacking energy: -165.552
Base-Backbone interact. energy: -0.006
local terms energy: -160.492370
where:
bonds (distance) C4'-P energy: -27.292
bonds (distance) P-C4' energy: -25.540
flat angles C4'-P-C4' energy: -32.064
flat angles P-C4'-P energy: -25.722
tors. eta vs tors. theta energy: -49.873
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: 10
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -557.554542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.554542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.732764 (E_RNA)
where:
Base-Base interactions energy: -395.369
where: short stacking energy: -156.813
Base-Backbone interact. energy: -0.158
local terms energy: -162.205802
where:
bonds (distance) C4'-P energy: -27.879
bonds (distance) P-C4' energy: -29.656
flat angles C4'-P-C4' energy: -36.849
flat angles P-C4'-P energy: -17.240
tors. eta vs tors. theta energy: -50.581
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: 4, replica: 8
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -555.482317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.482317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.874977 (E_RNA)
where:
Base-Base interactions energy: -394.107
where: short stacking energy: -155.672
Base-Backbone interact. energy: -0.818
local terms energy: -161.053749
where:
bonds (distance) C4'-P energy: -26.753
bonds (distance) P-C4' energy: -30.931
flat angles C4'-P-C4' energy: -30.083
flat angles P-C4'-P energy: -23.578
tors. eta vs tors. theta energy: -49.708
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -534.903987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.903987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.110714 (E_RNA)
where:
Base-Base interactions energy: -397.198
where: short stacking energy: -156.949
Base-Backbone interact. energy: -0.002
local terms energy: -137.911277
where:
bonds (distance) C4'-P energy: -22.646
bonds (distance) P-C4' energy: -21.627
flat angles C4'-P-C4' energy: -28.638
flat angles P-C4'-P energy: -18.834
tors. eta vs tors. theta energy: -46.166
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -543.851310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.851310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.013449 (E_RNA)
where:
Base-Base interactions energy: -400.719
where: short stacking energy: -159.231
Base-Backbone interact. energy: -0.255
local terms energy: -143.039609
where:
bonds (distance) C4'-P energy: -21.278
bonds (distance) P-C4' energy: -22.163
flat angles C4'-P-C4' energy: -30.102
flat angles P-C4'-P energy: -21.753
tors. eta vs tors. theta energy: -47.745
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -522.934763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.934763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.537589 (E_RNA)
where:
Base-Base interactions energy: -375.527
where: short stacking energy: -150.284
Base-Backbone interact. energy: -0.085
local terms energy: -148.363333
where:
bonds (distance) C4'-P energy: -27.691
bonds (distance) P-C4' energy: -27.983
flat angles C4'-P-C4' energy: -26.907
flat angles P-C4'-P energy: -18.141
tors. eta vs tors. theta energy: -47.642
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -519.451871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.451871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.613343 (E_RNA)
where:
Base-Base interactions energy: -376.463
where: short stacking energy: -145.855
Base-Backbone interact. energy: -0.093
local terms energy: -144.637582
where:
bonds (distance) C4'-P energy: -25.652
bonds (distance) P-C4' energy: -24.898
flat angles C4'-P-C4' energy: -31.479
flat angles P-C4'-P energy: -17.949
tors. eta vs tors. theta energy: -44.660
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -514.132772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.132772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.562399 (E_RNA)
where:
Base-Base interactions energy: -373.480
where: short stacking energy: -140.194
Base-Backbone interact. energy: 1.072
local terms energy: -142.154610
where:
bonds (distance) C4'-P energy: -17.598
bonds (distance) P-C4' energy: -27.114
flat angles C4'-P-C4' energy: -30.287
flat angles P-C4'-P energy: -25.648
tors. eta vs tors. theta energy: -41.508
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: 10, replica: 2
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -469.044877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.044877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.799915 (E_RNA)
where:
Base-Base interactions energy: -349.913
where: short stacking energy: -124.500
Base-Backbone interact. energy: 2.992
local terms energy: -122.878392
where:
bonds (distance) C4'-P energy: -15.923
bonds (distance) P-C4' energy: -27.929
flat angles C4'-P-C4' energy: -24.487
flat angles P-C4'-P energy: -15.517
tors. eta vs tors. theta energy: -39.023
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -565.598202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.598202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.843978 (E_RNA)
where:
Base-Base interactions energy: -409.235
where: short stacking energy: -163.896
Base-Backbone interact. energy: -0.075
local terms energy: -156.533291
where:
bonds (distance) C4'-P energy: -22.327
bonds (distance) P-C4' energy: -30.005
flat angles C4'-P-C4' energy: -29.505
flat angles P-C4'-P energy: -25.115
tors. eta vs tors. theta energy: -49.581
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -573.433190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.433190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.473711 (E_RNA)
where:
Base-Base interactions energy: -404.280
where: short stacking energy: -161.189
Base-Backbone interact. energy: -0.012
local terms energy: -169.181508
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -28.655
flat angles C4'-P-C4' energy: -36.432
flat angles P-C4'-P energy: -27.634
tors. eta vs tors. theta energy: -51.066
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -557.292567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.292567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.476901 (E_RNA)
where:
Base-Base interactions energy: -404.615
where: short stacking energy: -163.533
Base-Backbone interact. energy: -0.004
local terms energy: -152.858023
where:
bonds (distance) C4'-P energy: -24.173
bonds (distance) P-C4' energy: -27.647
flat angles C4'-P-C4' energy: -29.648
flat angles P-C4'-P energy: -23.747
tors. eta vs tors. theta energy: -47.642
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: 7
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -558.813328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.813328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.950803 (E_RNA)
where:
Base-Base interactions energy: -405.705
where: short stacking energy: -160.760
Base-Backbone interact. energy: -0.001
local terms energy: -153.244273
where:
bonds (distance) C4'-P energy: -27.468
bonds (distance) P-C4' energy: -21.389
flat angles C4'-P-C4' energy: -30.361
flat angles P-C4'-P energy: -25.265
tors. eta vs tors. theta energy: -48.761
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -541.419624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.419624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.645301 (E_RNA)
where:
Base-Base interactions energy: -383.692
where: short stacking energy: -150.559
Base-Backbone interact. energy: -0.008
local terms energy: -157.945986
where:
bonds (distance) C4'-P energy: -26.412
bonds (distance) P-C4' energy: -25.338
flat angles C4'-P-C4' energy: -34.364
flat angles P-C4'-P energy: -23.508
tors. eta vs tors. theta energy: -48.325
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: 9
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -526.303017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.303017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.760263 (E_RNA)
where:
Base-Base interactions energy: -383.932
where: short stacking energy: -151.331
Base-Backbone interact. energy: -0.008
local terms energy: -143.347198
where:
bonds (distance) C4'-P energy: -21.799
bonds (distance) P-C4' energy: -25.163
flat angles C4'-P-C4' energy: -29.062
flat angles P-C4'-P energy: -20.196
tors. eta vs tors. theta energy: -47.127
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -525.065369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.065369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.318915 (E_RNA)
where:
Base-Base interactions energy: -372.964
where: short stacking energy: -141.586
Base-Backbone interact. energy: -0.118
local terms energy: -153.236840
where:
bonds (distance) C4'-P energy: -31.248
bonds (distance) P-C4' energy: -25.650
flat angles C4'-P-C4' energy: -29.556
flat angles P-C4'-P energy: -22.728
tors. eta vs tors. theta energy: -44.055
Dist. restrs. and SS energy: 1.254 (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: 399
Temperature: 1.250000
Total energy: -516.629165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.629165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.067701 (E_RNA)
where:
Base-Base interactions energy: -374.917
where: short stacking energy: -151.079
Base-Backbone interact. energy: -0.001
local terms energy: -142.150282
where:
bonds (distance) C4'-P energy: -19.932
bonds (distance) P-C4' energy: -23.235
flat angles C4'-P-C4' energy: -26.774
flat angles P-C4'-P energy: -23.593
tors. eta vs tors. theta energy: -48.617
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -507.464240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.464240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.887479 (E_RNA)
where:
Base-Base interactions energy: -386.155
where: short stacking energy: -141.118
Base-Backbone interact. energy: 0.668
local terms energy: -122.594221
where:
bonds (distance) C4'-P energy: -14.440
bonds (distance) P-C4' energy: -18.810
flat angles C4'-P-C4' energy: -22.900
flat angles P-C4'-P energy: -21.358
tors. eta vs tors. theta energy: -45.087
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -478.274752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.274752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.809173 (E_RNA)
where:
Base-Base interactions energy: -353.976
where: short stacking energy: -133.926
Base-Backbone interact. energy: -0.444
local terms energy: -124.388447
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -25.306
flat angles C4'-P-C4' energy: -26.034
flat angles P-C4'-P energy: -13.887
tors. eta vs tors. theta energy: -34.060
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -582.716131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.716131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.858947 (E_RNA)
where:
Base-Base interactions energy: -411.922
where: short stacking energy: -163.194
Base-Backbone interact. energy: 0.040
local terms energy: -170.977312
where:
bonds (distance) C4'-P energy: -31.568
bonds (distance) P-C4' energy: -28.711
flat angles C4'-P-C4' energy: -35.657
flat angles P-C4'-P energy: -25.068
tors. eta vs tors. theta energy: -49.973
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -572.981589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.981589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.004747 (E_RNA)
where:
Base-Base interactions energy: -415.747
where: short stacking energy: -165.658
Base-Backbone interact. energy: -0.003
local terms energy: -157.254164
where:
bonds (distance) C4'-P energy: -24.447
bonds (distance) P-C4' energy: -25.705
flat angles C4'-P-C4' energy: -31.728
flat angles P-C4'-P energy: -25.730
tors. eta vs tors. theta energy: -49.643
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: 3, replica: 3
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -551.901811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.901811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.051102 (E_RNA)
where:
Base-Base interactions energy: -398.878
where: short stacking energy: -156.349
Base-Backbone interact. energy: -0.133
local terms energy: -153.040227
where:
bonds (distance) C4'-P energy: -25.290
bonds (distance) P-C4' energy: -25.297
flat angles C4'-P-C4' energy: -29.528
flat angles P-C4'-P energy: -24.068
tors. eta vs tors. theta energy: -48.858
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -553.942681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.942681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.027606 (E_RNA)
where:
Base-Base interactions energy: -400.069
where: short stacking energy: -160.066
Base-Backbone interact. energy: -0.001
local terms energy: -154.234520
where:
bonds (distance) C4'-P energy: -22.969
bonds (distance) P-C4' energy: -27.558
flat angles C4'-P-C4' energy: -31.062
flat angles P-C4'-P energy: -24.829
tors. eta vs tors. theta energy: -47.817
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -547.235330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.235330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.600637 (E_RNA)
where:
Base-Base interactions energy: -394.169
where: short stacking energy: -150.288
Base-Backbone interact. energy: -0.009
local terms energy: -153.422674
where:
bonds (distance) C4'-P energy: -29.298
bonds (distance) P-C4' energy: -23.662
flat angles C4'-P-C4' energy: -31.352
flat angles P-C4'-P energy: -25.918
tors. eta vs tors. theta energy: -43.193
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -537.514801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.514801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.753626 (E_RNA)
where:
Base-Base interactions energy: -388.072
where: short stacking energy: -154.855
Base-Backbone interact. energy: -0.125
local terms energy: -149.556077
where:
bonds (distance) C4'-P energy: -28.975
bonds (distance) P-C4' energy: -23.162
flat angles C4'-P-C4' energy: -30.308
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -44.510
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -535.318282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.318282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.697302 (E_RNA)
where:
Base-Base interactions energy: -389.716
where: short stacking energy: -149.001
Base-Backbone interact. energy: -0.028
local terms energy: -145.952918
where:
bonds (distance) C4'-P energy: -20.689
bonds (distance) P-C4' energy: -28.132
flat angles C4'-P-C4' energy: -31.836
flat angles P-C4'-P energy: -20.013
tors. eta vs tors. theta energy: -45.283
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -523.964388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.964388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.167317 (E_RNA)
where:
Base-Base interactions energy: -389.737
where: short stacking energy: -153.636
Base-Backbone interact. energy: -0.004
local terms energy: -134.426248
where:
bonds (distance) C4'-P energy: -23.994
bonds (distance) P-C4' energy: -14.061
flat angles C4'-P-C4' energy: -29.641
flat angles P-C4'-P energy: -20.474
tors. eta vs tors. theta energy: -46.257
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: 400
Temperature: 1.300000
Total energy: -524.945692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.945692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.228282 (E_RNA)
where:
Base-Base interactions energy: -384.263
where: short stacking energy: -140.194
Base-Backbone interact. energy: -0.122
local terms energy: -140.842609
where:
bonds (distance) C4'-P energy: -21.979
bonds (distance) P-C4' energy: -16.169
flat angles C4'-P-C4' energy: -32.539
flat angles P-C4'-P energy: -21.646
tors. eta vs tors. theta energy: -48.510
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: 2
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -452.829651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.829651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.298801 (E_RNA)
where:
Base-Base interactions energy: -337.137
where: short stacking energy: -124.635
Base-Backbone interact. energy: -0.041
local terms energy: -119.120848
where:
bonds (distance) C4'-P energy: -29.141
bonds (distance) P-C4' energy: -17.038
flat angles C4'-P-C4' energy: -23.389
flat angles P-C4'-P energy: -14.254
tors. eta vs tors. theta energy: -35.299
Dist. restrs. and SS energy: 3.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -577.772818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.772818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.009541 (E_RNA)
where:
Base-Base interactions energy: -416.187
where: short stacking energy: -169.023
Base-Backbone interact. energy: -0.436
local terms energy: -161.386579
where:
bonds (distance) C4'-P energy: -30.726
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -33.649
flat angles P-C4'-P energy: -21.746
tors. eta vs tors. theta energy: -47.961
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -568.022952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.022952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.536864 (E_RNA)
where:
Base-Base interactions energy: -403.910
where: short stacking energy: -159.641
Base-Backbone interact. energy: -0.307
local terms energy: -164.319604
where:
bonds (distance) C4'-P energy: -25.511
bonds (distance) P-C4' energy: -26.453
flat angles C4'-P-C4' energy: -34.155
flat angles P-C4'-P energy: -27.327
tors. eta vs tors. theta energy: -50.873
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -569.156856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.156856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.252777 (E_RNA)
where:
Base-Base interactions energy: -410.953
where: short stacking energy: -164.518
Base-Backbone interact. energy: -0.367
local terms energy: -157.932553
where:
bonds (distance) C4'-P energy: -30.781
bonds (distance) P-C4' energy: -19.169
flat angles C4'-P-C4' energy: -35.720
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -50.418
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: 4, replica: 7
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -551.024973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.024973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.235434 (E_RNA)
where:
Base-Base interactions energy: -405.288
where: short stacking energy: -161.079
Base-Backbone interact. energy: -0.012
local terms energy: -145.935798
where:
bonds (distance) C4'-P energy: -23.499
bonds (distance) P-C4' energy: -17.568
flat angles C4'-P-C4' energy: -34.947
flat angles P-C4'-P energy: -18.430
tors. eta vs tors. theta energy: -51.491
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: 401
Temperature: 1.100000
Total energy: -541.681150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.681150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.952391 (E_RNA)
where:
Base-Base interactions energy: -391.571
where: short stacking energy: -156.274
Base-Backbone interact. energy: -0.008
local terms energy: -150.372907
where:
bonds (distance) C4'-P energy: -24.592
bonds (distance) P-C4' energy: -25.754
flat angles C4'-P-C4' energy: -29.161
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -46.384
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: 4
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -533.029666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.029666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.399438 (E_RNA)
where:
Base-Base interactions energy: -390.544
where: short stacking energy: -149.276
Base-Backbone interact. energy: -0.317
local terms energy: -142.537686
where:
bonds (distance) C4'-P energy: -22.934
bonds (distance) P-C4' energy: -27.084
flat angles C4'-P-C4' energy: -29.500
flat angles P-C4'-P energy: -18.866
tors. eta vs tors. theta energy: -44.154
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: 8
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -533.981769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.981769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.351476 (E_RNA)
where:
Base-Base interactions energy: -383.688
where: short stacking energy: -151.363
Base-Backbone interact. energy: -0.002
local terms energy: -150.661628
where:
bonds (distance) C4'-P energy: -25.685
bonds (distance) P-C4' energy: -30.209
flat angles C4'-P-C4' energy: -30.096
flat angles P-C4'-P energy: -17.439
tors. eta vs tors. theta energy: -47.232
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: 1
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -533.533700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.533700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.832630 (E_RNA)
where:
Base-Base interactions energy: -382.786
where: short stacking energy: -155.050
Base-Backbone interact. energy: -0.203
local terms energy: -150.942282
where:
bonds (distance) C4'-P energy: -27.568
bonds (distance) P-C4' energy: -23.720
flat angles C4'-P-C4' energy: -33.737
flat angles P-C4'-P energy: -19.969
tors. eta vs tors. theta energy: -45.949
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -521.155090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.155090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.584050 (E_RNA)
where:
Base-Base interactions energy: -373.127
where: short stacking energy: -146.601
Base-Backbone interact. energy: -0.016
local terms energy: -148.899723
where:
bonds (distance) C4'-P energy: -29.711
bonds (distance) P-C4' energy: -21.188
flat angles C4'-P-C4' energy: -32.296
flat angles P-C4'-P energy: -19.021
tors. eta vs tors. theta energy: -46.684
Dist. restrs. and SS energy: 0.429 (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: 2
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -473.346878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.346878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.177102 (E_RNA)
where:
Base-Base interactions energy: -355.898
where: short stacking energy: -128.093
Base-Backbone interact. energy: 6.918
local terms energy: -126.196458
where:
bonds (distance) C4'-P energy: -17.294
bonds (distance) P-C4' energy: -22.903
flat angles C4'-P-C4' energy: -22.194
flat angles P-C4'-P energy: -23.648
tors. eta vs tors. theta energy: -40.157
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -563.267910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.267910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.778508 (E_RNA)
where:
Base-Base interactions energy: -407.223
where: short stacking energy: -158.860
Base-Backbone interact. energy: -0.002
local terms energy: -156.553315
where:
bonds (distance) C4'-P energy: -28.993
bonds (distance) P-C4' energy: -28.335
flat angles C4'-P-C4' energy: -31.704
flat angles P-C4'-P energy: -19.828
tors. eta vs tors. theta energy: -47.693
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -562.038568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.038568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.237081 (E_RNA)
where:
Base-Base interactions energy: -402.156
where: short stacking energy: -155.886
Base-Backbone interact. energy: -0.006
local terms energy: -160.428861
where:
bonds (distance) C4'-P energy: -27.307
bonds (distance) P-C4' energy: -32.122
flat angles C4'-P-C4' energy: -28.971
flat angles P-C4'-P energy: -23.582
tors. eta vs tors. theta energy: -48.447
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -559.078938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.078938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.297416 (E_RNA)
where:
Base-Base interactions energy: -396.359
where: short stacking energy: -156.184
Base-Backbone interact. energy: -0.184
local terms energy: -162.754828
where:
bonds (distance) C4'-P energy: -30.535
bonds (distance) P-C4' energy: -30.002
flat angles C4'-P-C4' energy: -34.422
flat angles P-C4'-P energy: -23.136
tors. eta vs tors. theta energy: -44.660
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: 6
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -553.889056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.889056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.002060 (E_RNA)
where:
Base-Base interactions energy: -398.803
where: short stacking energy: -164.297
Base-Backbone interact. energy: -0.001
local terms energy: -155.198073
where:
bonds (distance) C4'-P energy: -23.940
bonds (distance) P-C4' energy: -27.778
flat angles C4'-P-C4' energy: -29.359
flat angles P-C4'-P energy: -25.535
tors. eta vs tors. theta energy: -48.586
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -547.019392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.019392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.575364 (E_RNA)
where:
Base-Base interactions energy: -396.713
where: short stacking energy: -156.821
Base-Backbone interact. energy: -0.240
local terms energy: -150.855599
where:
bonds (distance) C4'-P energy: -28.081
bonds (distance) P-C4' energy: -21.663
flat angles C4'-P-C4' energy: -27.392
flat angles P-C4'-P energy: -23.791
tors. eta vs tors. theta energy: -49.929
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -537.267092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.267092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.378609 (E_RNA)
where:
Base-Base interactions energy: -394.293
where: short stacking energy: -151.973
Base-Backbone interact. energy: -0.003
local terms energy: -143.082424
where:
bonds (distance) C4'-P energy: -21.430
bonds (distance) P-C4' energy: -21.797
flat angles C4'-P-C4' energy: -29.323
flat angles P-C4'-P energy: -23.600
tors. eta vs tors. theta energy: -46.932
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: 1
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -530.328303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.328303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.658749 (E_RNA)
where:
Base-Base interactions energy: -379.890
where: short stacking energy: -142.112
Base-Backbone interact. energy: -0.075
local terms energy: -150.694063
where:
bonds (distance) C4'-P energy: -19.839
bonds (distance) P-C4' energy: -27.583
flat angles C4'-P-C4' energy: -31.267
flat angles P-C4'-P energy: -24.473
tors. eta vs tors. theta energy: -47.533
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: 8
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -531.025735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.025735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.476622 (E_RNA)
where:
Base-Base interactions energy: -381.177
where: short stacking energy: -151.562
Base-Backbone interact. energy: 0.029
local terms energy: -150.328230
where:
bonds (distance) C4'-P energy: -28.179
bonds (distance) P-C4' energy: -25.827
flat angles C4'-P-C4' energy: -28.675
flat angles P-C4'-P energy: -21.036
tors. eta vs tors. theta energy: -46.611
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: 9, replica: 2
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -460.528917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.528917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.167067 (E_RNA)
where:
Base-Base interactions energy: -357.361
where: short stacking energy: -124.032
Base-Backbone interact. energy: -0.256
local terms energy: -103.550223
where:
bonds (distance) C4'-P energy: -13.683
bonds (distance) P-C4' energy: -20.398
flat angles C4'-P-C4' energy: -20.427
flat angles P-C4'-P energy: -13.957
tors. eta vs tors. theta energy: -35.085
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -494.119111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.119111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.593805 (E_RNA)
where:
Base-Base interactions energy: -365.248
where: short stacking energy: -136.797
Base-Backbone interact. energy: -0.006
local terms energy: -129.339333
where:
bonds (distance) C4'-P energy: -22.013
bonds (distance) P-C4' energy: -18.215
flat angles C4'-P-C4' energy: -21.030
flat angles P-C4'-P energy: -23.242
tors. eta vs tors. theta energy: -44.839
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: 1, replica: 3
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -574.320716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.320716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.434114 (E_RNA)
where:
Base-Base interactions energy: -417.812
where: short stacking energy: -161.393
Base-Backbone interact. energy: -0.002
local terms energy: -156.620871
where:
bonds (distance) C4'-P energy: -29.210
bonds (distance) P-C4' energy: -26.247
flat angles C4'-P-C4' energy: -30.728
flat angles P-C4'-P energy: -22.066
tors. eta vs tors. theta energy: -48.370
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: 403
Temperature: 0.950000
Total energy: -564.054893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.054893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.225761 (E_RNA)
where:
Base-Base interactions energy: -406.709
where: short stacking energy: -159.015
Base-Backbone interact. energy: -0.000
local terms energy: -158.160395
where:
bonds (distance) C4'-P energy: -28.293
bonds (distance) P-C4' energy: -20.050
flat angles C4'-P-C4' energy: -32.334
flat angles P-C4'-P energy: -25.205
tors. eta vs tors. theta energy: -52.278
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -556.132783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.132783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.270914 (E_RNA)
where:
Base-Base interactions energy: -401.213
where: short stacking energy: -157.719
Base-Backbone interact. energy: -0.629
local terms energy: -154.429664
where:
bonds (distance) C4'-P energy: -30.259
bonds (distance) P-C4' energy: -25.836
flat angles C4'-P-C4' energy: -28.039
flat angles P-C4'-P energy: -22.153
tors. eta vs tors. theta energy: -48.143
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -555.160373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.160373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.528692 (E_RNA)
where:
Base-Base interactions energy: -396.799
where: short stacking energy: -163.516
Base-Backbone interact. energy: -0.032
local terms energy: -158.698147
where:
bonds (distance) C4'-P energy: -30.324
bonds (distance) P-C4' energy: -30.134
flat angles C4'-P-C4' energy: -29.534
flat angles P-C4'-P energy: -20.304
tors. eta vs tors. theta energy: -48.401
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -536.365370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.365370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.446182 (E_RNA)
where:
Base-Base interactions energy: -386.653
where: short stacking energy: -144.264
Base-Backbone interact. energy: -0.011
local terms energy: -150.071223
where:
bonds (distance) C4'-P energy: -24.212
bonds (distance) P-C4' energy: -27.999
flat angles C4'-P-C4' energy: -30.425
flat angles P-C4'-P energy: -20.525
tors. eta vs tors. theta energy: -46.911
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -533.826736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.826736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.139520 (E_RNA)
where:
Base-Base interactions energy: -379.891
where: short stacking energy: -145.516
Base-Backbone interact. energy: -0.737
local terms energy: -155.200179
where:
bonds (distance) C4'-P energy: -28.706
bonds (distance) P-C4' energy: -21.377
flat angles C4'-P-C4' energy: -34.230
flat angles P-C4'-P energy: -22.849
tors. eta vs tors. theta energy: -48.037
Dist. restrs. and SS energy: 0.313 (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: 4
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -525.813377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.813377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.586883 (E_RNA)
where:
Base-Base interactions energy: -369.895
where: short stacking energy: -135.690
Base-Backbone interact. energy: -0.002
local terms energy: -156.703415
where:
bonds (distance) C4'-P energy: -26.139
bonds (distance) P-C4' energy: -28.506
flat angles C4'-P-C4' energy: -29.333
flat angles P-C4'-P energy: -25.583
tors. eta vs tors. theta energy: -47.143
Dist. restrs. and SS energy: 0.774 (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: 8
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -515.409969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.409969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.718621 (E_RNA)
where:
Base-Base interactions energy: -374.272
where: short stacking energy: -147.377
Base-Backbone interact. energy: -0.004
local terms energy: -141.441765
where:
bonds (distance) C4'-P energy: -27.324
bonds (distance) P-C4' energy: -21.232
flat angles C4'-P-C4' energy: -29.647
flat angles P-C4'-P energy: -19.013
tors. eta vs tors. theta energy: -44.227
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: 2
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -473.236700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.236700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.690018 (E_RNA)
where:
Base-Base interactions energy: -348.079
where: short stacking energy: -134.601
Base-Backbone interact. energy: -0.048
local terms energy: -126.563768
where:
bonds (distance) C4'-P energy: -20.147
bonds (distance) P-C4' energy: -25.338
flat angles C4'-P-C4' energy: -27.019
flat angles P-C4'-P energy: -14.480
tors. eta vs tors. theta energy: -39.581
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -491.557619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.557619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.328259 (E_RNA)
where:
Base-Base interactions energy: -360.811
where: short stacking energy: -136.240
Base-Backbone interact. energy: -0.025
local terms energy: -133.601518
where:
bonds (distance) C4'-P energy: -20.613
bonds (distance) P-C4' energy: -24.723
flat angles C4'-P-C4' energy: -27.725
flat angles P-C4'-P energy: -20.131
tors. eta vs tors. theta energy: -40.410
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -573.536624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.536624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.796627 (E_RNA)
where:
Base-Base interactions energy: -407.886
where: short stacking energy: -166.040
Base-Backbone interact. energy: -0.051
local terms energy: -165.860016
where:
bonds (distance) C4'-P energy: -32.654
bonds (distance) P-C4' energy: -27.868
flat angles C4'-P-C4' energy: -35.129
flat angles P-C4'-P energy: -19.614
tors. eta vs tors. theta energy: -50.594
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: 3
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -563.593335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.593335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.689881 (E_RNA)
where:
Base-Base interactions energy: -405.811
where: short stacking energy: -155.772
Base-Backbone interact. energy: -0.125
local terms energy: -157.753879
where:
bonds (distance) C4'-P energy: -30.337
bonds (distance) P-C4' energy: -28.867
flat angles C4'-P-C4' energy: -27.870
flat angles P-C4'-P energy: -23.131
tors. eta vs tors. theta energy: -47.549
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: 3, replica: 6
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -550.288455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.288455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.752944 (E_RNA)
where:
Base-Base interactions energy: -390.943
where: short stacking energy: -153.092
Base-Backbone interact. energy: -0.844
local terms energy: -158.966318
where:
bonds (distance) C4'-P energy: -29.059
bonds (distance) P-C4' energy: -28.976
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -23.940
tors. eta vs tors. theta energy: -46.549
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: 7
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -552.970487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.970487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.738885 (E_RNA)
where:
Base-Base interactions energy: -400.034
where: short stacking energy: -164.226
Base-Backbone interact. energy: -0.001
local terms energy: -153.703347
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -33.414
flat angles P-C4'-P energy: -18.498
tors. eta vs tors. theta energy: -48.825
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: 5, replica: 1
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -555.233269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.233269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.521403 (E_RNA)
where:
Base-Base interactions energy: -406.716
where: short stacking energy: -160.248
Base-Backbone interact. energy: -0.005
local terms energy: -149.924989
where:
bonds (distance) C4'-P energy: -23.081
bonds (distance) P-C4' energy: -25.792
flat angles C4'-P-C4' energy: -33.136
flat angles P-C4'-P energy: -21.882
tors. eta vs tors. theta energy: -46.035
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -530.506101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.506101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.831949 (E_RNA)
where:
Base-Base interactions energy: -391.512
where: short stacking energy: -154.935
Base-Backbone interact. energy: -0.846
local terms energy: -141.391649
where:
bonds (distance) C4'-P energy: -17.666
bonds (distance) P-C4' energy: -26.424
flat angles C4'-P-C4' energy: -27.087
flat angles P-C4'-P energy: -23.979
tors. eta vs tors. theta energy: -46.235
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.918 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -529.714794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.714794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.206660 (E_RNA)
where:
Base-Base interactions energy: -376.372
where: short stacking energy: -149.278
Base-Backbone interact. energy: -0.054
local terms energy: -153.780394
where:
bonds (distance) C4'-P energy: -28.866
bonds (distance) P-C4' energy: -24.064
flat angles C4'-P-C4' energy: -29.446
flat angles P-C4'-P energy: -24.486
tors. eta vs tors. theta energy: -46.918
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -527.974591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.974591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.098796 (E_RNA)
where:
Base-Base interactions energy: -379.568
where: short stacking energy: -142.136
Base-Backbone interact. energy: -0.039
local terms energy: -148.491942
where:
bonds (distance) C4'-P energy: -26.942
bonds (distance) P-C4' energy: -28.821
flat angles C4'-P-C4' energy: -26.775
flat angles P-C4'-P energy: -20.714
tors. eta vs tors. theta energy: -45.240
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: 9, replica: 5
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -507.746382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.746382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.196491 (E_RNA)
where:
Base-Base interactions energy: -369.781
where: short stacking energy: -137.692
Base-Backbone interact. energy: -0.035
local terms energy: -138.380504
where:
bonds (distance) C4'-P energy: -27.629
bonds (distance) P-C4' energy: -22.075
flat angles C4'-P-C4' energy: -25.979
flat angles P-C4'-P energy: -18.671
tors. eta vs tors. theta energy: -44.027
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: 10, replica: 2
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -456.890552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.890552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.038902 (E_RNA)
where:
Base-Base interactions energy: -325.411
where: short stacking energy: -115.723
Base-Backbone interact. energy: -0.737
local terms energy: -131.890262
where:
bonds (distance) C4'-P energy: -19.503
bonds (distance) P-C4' energy: -26.980
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -18.420
tors. eta vs tors. theta energy: -36.898
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -576.214347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.214347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.374268 (E_RNA)
where:
Base-Base interactions energy: -409.829
where: short stacking energy: -166.568
Base-Backbone interact. energy: -0.002
local terms energy: -166.543551
where:
bonds (distance) C4'-P energy: -29.078
bonds (distance) P-C4' energy: -23.253
flat angles C4'-P-C4' energy: -33.871
flat angles P-C4'-P energy: -29.149
tors. eta vs tors. theta energy: -51.193
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: 6
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -566.727923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.727923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.868241 (E_RNA)
where:
Base-Base interactions energy: -408.918
where: short stacking energy: -159.788
Base-Backbone interact. energy: -0.002
local terms energy: -157.947593
where:
bonds (distance) C4'-P energy: -25.610
bonds (distance) P-C4' energy: -27.019
flat angles C4'-P-C4' energy: -33.643
flat angles P-C4'-P energy: -22.390
tors. eta vs tors. theta energy: -49.286
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -559.620700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.620700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.436155 (E_RNA)
where:
Base-Base interactions energy: -404.333
where: short stacking energy: -163.312
Base-Backbone interact. energy: -0.304
local terms energy: -155.799665
where:
bonds (distance) C4'-P energy: -28.020
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -31.132
flat angles P-C4'-P energy: -24.708
tors. eta vs tors. theta energy: -46.661
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: 4, replica: 1
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -559.242704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.242704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.378593 (E_RNA)
where:
Base-Base interactions energy: -402.769
where: short stacking energy: -159.001
Base-Backbone interact. energy: -0.042
local terms energy: -157.066656
where:
bonds (distance) C4'-P energy: -24.150
bonds (distance) P-C4' energy: -31.023
flat angles C4'-P-C4' energy: -31.213
flat angles P-C4'-P energy: -21.069
tors. eta vs tors. theta energy: -49.612
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -544.335122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.335122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.447293 (E_RNA)
where:
Base-Base interactions energy: -399.296
where: short stacking energy: -159.293
Base-Backbone interact. energy: -0.001
local terms energy: -145.150125
where:
bonds (distance) C4'-P energy: -26.878
bonds (distance) P-C4' energy: -17.789
flat angles C4'-P-C4' energy: -33.099
flat angles P-C4'-P energy: -23.425
tors. eta vs tors. theta energy: -43.960
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -533.779652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.779652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.892645 (E_RNA)
where:
Base-Base interactions energy: -397.176
where: short stacking energy: -156.378
Base-Backbone interact. energy: -0.004
local terms energy: -136.712095
where:
bonds (distance) C4'-P energy: -23.767
bonds (distance) P-C4' energy: -25.989
flat angles C4'-P-C4' energy: -27.860
flat angles P-C4'-P energy: -12.547
tors. eta vs tors. theta energy: -46.549
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: 4
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -535.936807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.936807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.301781 (E_RNA)
where:
Base-Base interactions energy: -394.987
where: short stacking energy: -154.679
Base-Backbone interact. energy: -0.521
local terms energy: -140.793279
where:
bonds (distance) C4'-P energy: -21.824
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -27.689
flat angles P-C4'-P energy: -17.177
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: 8, replica: 8
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -528.444341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.444341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.561412 (E_RNA)
where:
Base-Base interactions energy: -395.588
where: short stacking energy: -154.243
Base-Backbone interact. energy: -0.021
local terms energy: -133.084674
where:
bonds (distance) C4'-P energy: -14.239
bonds (distance) P-C4' energy: -22.039
flat angles C4'-P-C4' energy: -30.706
flat angles P-C4'-P energy: -18.190
tors. eta vs tors. theta energy: -47.911
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -476.932399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.932399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.615129 (E_RNA)
where:
Base-Base interactions energy: -353.398
where: short stacking energy: -136.099
Base-Backbone interact. energy: -0.195
local terms energy: -124.022687
where:
bonds (distance) C4'-P energy: -21.281
bonds (distance) P-C4' energy: -13.245
flat angles C4'-P-C4' energy: -29.015
flat angles P-C4'-P energy: -17.373
tors. eta vs tors. theta energy: -43.108
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -455.097361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.097361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.358102 (E_RNA)
where:
Base-Base interactions energy: -336.541
where: short stacking energy: -121.474
Base-Backbone interact. energy: -0.383
local terms energy: -118.434324
where:
bonds (distance) C4'-P energy: -20.571
bonds (distance) P-C4' energy: -26.026
flat angles C4'-P-C4' energy: -21.606
flat angles P-C4'-P energy: -13.285
tors. eta vs tors. theta energy: -36.946
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: 1, replica: 6
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -574.482230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.482230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.715117 (E_RNA)
where:
Base-Base interactions energy: -415.145
where: short stacking energy: -168.208
Base-Backbone interact. energy: -0.003
local terms energy: -159.567122
where:
bonds (distance) C4'-P energy: -29.848
bonds (distance) P-C4' energy: -24.646
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -24.351
tors. eta vs tors. theta energy: -47.879
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -569.561789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.561789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.015562 (E_RNA)
where:
Base-Base interactions energy: -408.242
where: short stacking energy: -165.260
Base-Backbone interact. energy: -0.019
local terms energy: -161.754620
where:
bonds (distance) C4'-P energy: -29.325
bonds (distance) P-C4' energy: -25.529
flat angles C4'-P-C4' energy: -28.394
flat angles P-C4'-P energy: -26.606
tors. eta vs tors. theta energy: -51.902
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: 1
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -562.637871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.637871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.850139 (E_RNA)
where:
Base-Base interactions energy: -410.452
where: short stacking energy: -167.562
Base-Backbone interact. energy: -0.003
local terms energy: -152.850568
where:
bonds (distance) C4'-P energy: -21.639
bonds (distance) P-C4' energy: -26.981
flat angles C4'-P-C4' energy: -31.314
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -50.636
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -557.253622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.253622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.359705 (E_RNA)
where:
Base-Base interactions energy: -401.084
where: short stacking energy: -160.222
Base-Backbone interact. energy: -0.006
local terms energy: -156.465713
where:
bonds (distance) C4'-P energy: -19.092
bonds (distance) P-C4' energy: -31.787
flat angles C4'-P-C4' energy: -31.756
flat angles P-C4'-P energy: -24.060
tors. eta vs tors. theta energy: -49.770
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -540.166191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.166191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.566524 (E_RNA)
where:
Base-Base interactions energy: -395.725
where: short stacking energy: -160.652
Base-Backbone interact. energy: -0.002
local terms energy: -145.805236
where:
bonds (distance) C4'-P energy: -24.935
bonds (distance) P-C4' energy: -20.407
flat angles C4'-P-C4' energy: -29.349
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -48.014
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -539.182212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.182212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.692966 (E_RNA)
where:
Base-Base interactions energy: -382.216
where: short stacking energy: -154.176
Base-Backbone interact. energy: 0.342
local terms energy: -157.818801
where:
bonds (distance) C4'-P energy: -26.610
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -33.155
flat angles P-C4'-P energy: -23.025
tors. eta vs tors. theta energy: -48.381
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: 4
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -523.197551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.197551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.941015 (E_RNA)
where:
Base-Base interactions energy: -375.302
where: short stacking energy: -140.176
Base-Backbone interact. energy: -0.029
local terms energy: -148.609707
where:
bonds (distance) C4'-P energy: -28.136
bonds (distance) P-C4' energy: -21.147
flat angles C4'-P-C4' energy: -29.924
flat angles P-C4'-P energy: -24.303
tors. eta vs tors. theta energy: -45.100
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: 8
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -526.135771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.135771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.828841 (E_RNA)
where:
Base-Base interactions energy: -381.593
where: short stacking energy: -143.436
Base-Backbone interact. energy: -0.228
local terms energy: -145.836319
where:
bonds (distance) C4'-P energy: -23.818
bonds (distance) P-C4' energy: -25.493
flat angles C4'-P-C4' energy: -33.826
flat angles P-C4'-P energy: -21.935
tors. eta vs tors. theta energy: -40.763
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -509.049577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.049577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.711282 (E_RNA)
where:
Base-Base interactions energy: -368.865
where: short stacking energy: -142.097
Base-Backbone interact. energy: 0.324
local terms energy: -141.170651
where:
bonds (distance) C4'-P energy: -25.419
bonds (distance) P-C4' energy: -21.611
flat angles C4'-P-C4' energy: -26.495
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -46.246
Dist. restrs. and SS energy: 0.662 (S_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: -446.855478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.855478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.193627 (E_RNA)
where:
Base-Base interactions energy: -324.533
where: short stacking energy: -120.628
Base-Backbone interact. energy: 0.517
local terms energy: -124.178112
where:
bonds (distance) C4'-P energy: -23.310
bonds (distance) P-C4' energy: -25.579
flat angles C4'-P-C4' energy: -18.794
flat angles P-C4'-P energy: -20.728
tors. eta vs tors. theta energy: -35.766
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -576.479987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.479987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.834898 (E_RNA)
where:
Base-Base interactions energy: -415.410
where: short stacking energy: -168.018
Base-Backbone interact. energy: -0.020
local terms energy: -161.405399
where:
bonds (distance) C4'-P energy: -26.885
bonds (distance) P-C4' energy: -27.744
flat angles C4'-P-C4' energy: -31.877
flat angles P-C4'-P energy: -25.936
tors. eta vs tors. theta energy: -48.963
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: 2, replica: 10
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -558.384930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.384930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.710563 (E_RNA)
where:
Base-Base interactions energy: -406.793
where: short stacking energy: -163.679
Base-Backbone interact. energy: -0.248
local terms energy: -151.826856
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -28.460
flat angles C4'-P-C4' energy: -32.165
flat angles P-C4'-P energy: -17.810
tors. eta vs tors. theta energy: -47.265
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -560.946075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.946075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.850192 (E_RNA)
where:
Base-Base interactions energy: -400.147
where: short stacking energy: -161.061
Base-Backbone interact. energy: -0.216
local terms energy: -162.016338
where:
bonds (distance) C4'-P energy: -27.009
bonds (distance) P-C4' energy: -31.986
flat angles C4'-P-C4' energy: -31.676
flat angles P-C4'-P energy: -21.474
tors. eta vs tors. theta energy: -49.871
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -547.185685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.185685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.691599 (E_RNA)
where:
Base-Base interactions energy: -386.306
where: short stacking energy: -152.761
Base-Backbone interact. energy: -0.001
local terms energy: -161.384578
where:
bonds (distance) C4'-P energy: -30.557
bonds (distance) P-C4' energy: -23.730
flat angles C4'-P-C4' energy: -34.827
flat angles P-C4'-P energy: -23.475
tors. eta vs tors. theta energy: -48.797
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -539.244065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.244065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.403862 (E_RNA)
where:
Base-Base interactions energy: -391.061
where: short stacking energy: -153.801
Base-Backbone interact. energy: -0.009
local terms energy: -149.811343
where:
bonds (distance) C4'-P energy: -26.564
bonds (distance) P-C4' energy: -24.191
flat angles C4'-P-C4' energy: -31.600
flat angles P-C4'-P energy: -24.528
tors. eta vs tors. theta energy: -42.928
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -544.423432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.423432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.837392 (E_RNA)
where:
Base-Base interactions energy: -392.952
where: short stacking energy: -155.271
Base-Backbone interact. energy: -0.003
local terms energy: -151.882378
where:
bonds (distance) C4'-P energy: -28.078
bonds (distance) P-C4' energy: -21.449
flat angles C4'-P-C4' energy: -31.765
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -47.490
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: 4
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -528.916706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.916706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.682899 (E_RNA)
where:
Base-Base interactions energy: -378.499
where: short stacking energy: -149.324
Base-Backbone interact. energy: 0.687
local terms energy: -151.870955
where:
bonds (distance) C4'-P energy: -22.132
bonds (distance) P-C4' energy: -28.469
flat angles C4'-P-C4' energy: -33.750
flat angles P-C4'-P energy: -21.239
tors. eta vs tors. theta energy: -46.281
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -519.241160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.241160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.777940 (E_RNA)
where:
Base-Base interactions energy: -377.659
where: short stacking energy: -149.157
Base-Backbone interact. energy: -0.007
local terms energy: -142.111444
where:
bonds (distance) C4'-P energy: -30.631
bonds (distance) P-C4' energy: -19.373
flat angles C4'-P-C4' energy: -28.537
flat angles P-C4'-P energy: -18.182
tors. eta vs tors. theta energy: -45.389
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: 9, replica: 8
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -509.048742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.048742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.446338 (E_RNA)
where:
Base-Base interactions energy: -363.170
where: short stacking energy: -136.489
Base-Backbone interact. energy: -0.576
local terms energy: -145.820159
where:
bonds (distance) C4'-P energy: -21.997
bonds (distance) P-C4' energy: -28.610
flat angles C4'-P-C4' energy: -25.898
flat angles P-C4'-P energy: -23.067
tors. eta vs tors. theta energy: -46.248
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -449.964653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.964653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.640035 (E_RNA)
where:
Base-Base interactions energy: -323.137
where: short stacking energy: -111.110
Base-Backbone interact. energy: 0.079
local terms energy: -127.581442
where:
bonds (distance) C4'-P energy: -29.107
bonds (distance) P-C4' energy: -24.018
flat angles C4'-P-C4' energy: -24.695
flat angles P-C4'-P energy: -17.344
tors. eta vs tors. theta energy: -32.418
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: 1, replica: 10
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -577.717497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.717497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.109754 (E_RNA)
where:
Base-Base interactions energy: -413.057
where: short stacking energy: -169.052
Base-Backbone interact. energy: -0.004
local terms energy: -165.048453
where:
bonds (distance) C4'-P energy: -24.466
bonds (distance) P-C4' energy: -33.570
flat angles C4'-P-C4' energy: -34.149
flat angles P-C4'-P energy: -24.561
tors. eta vs tors. theta energy: -48.302
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -570.700721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.700721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.910705 (E_RNA)
where:
Base-Base interactions energy: -408.814
where: short stacking energy: -160.911
Base-Backbone interact. energy: -0.002
local terms energy: -162.327947
where:
bonds (distance) C4'-P energy: -29.275
bonds (distance) P-C4' energy: -26.491
flat angles C4'-P-C4' energy: -33.817
flat angles P-C4'-P energy: -21.457
tors. eta vs tors. theta energy: -51.289
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -565.762255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.762255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.999638 (E_RNA)
where:
Base-Base interactions energy: -403.671
where: short stacking energy: -157.305
Base-Backbone interact. energy: -0.015
local terms energy: -162.313202
where:
bonds (distance) C4'-P energy: -30.169
bonds (distance) P-C4' energy: -30.308
flat angles C4'-P-C4' energy: -32.633
flat angles P-C4'-P energy: -22.096
tors. eta vs tors. theta energy: -47.108
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: 3
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -545.814091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.814091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.130775 (E_RNA)
where:
Base-Base interactions energy: -397.841
where: short stacking energy: -157.162
Base-Backbone interact. energy: -0.006
local terms energy: -148.283770
where:
bonds (distance) C4'-P energy: -28.805
bonds (distance) P-C4' energy: -22.883
flat angles C4'-P-C4' energy: -29.324
flat angles P-C4'-P energy: -21.622
tors. eta vs tors. theta energy: -45.650
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -544.992373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.992373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.176855 (E_RNA)
where:
Base-Base interactions energy: -393.894
where: short stacking energy: -157.036
Base-Backbone interact. energy: -0.025
local terms energy: -151.257754
where:
bonds (distance) C4'-P energy: -29.261
bonds (distance) P-C4' energy: -25.819
flat angles C4'-P-C4' energy: -28.815
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -48.577
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: 6, replica: 9
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -534.315301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.315301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.334825 (E_RNA)
where:
Base-Base interactions energy: -393.313
where: short stacking energy: -161.395
Base-Backbone interact. energy: -0.028
local terms energy: -142.025646
where:
bonds (distance) C4'-P energy: -25.012
bonds (distance) P-C4' energy: -21.989
flat angles C4'-P-C4' energy: -27.663
flat angles P-C4'-P energy: -18.559
tors. eta vs tors. theta energy: -48.803
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -526.359302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.359302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.561346 (E_RNA)
where:
Base-Base interactions energy: -377.657
where: short stacking energy: -145.906
Base-Backbone interact. energy: 1.727
local terms energy: -151.891251
where:
bonds (distance) C4'-P energy: -27.572
bonds (distance) P-C4' energy: -29.417
flat angles C4'-P-C4' energy: -30.380
flat angles P-C4'-P energy: -19.156
tors. eta vs tors. theta energy: -45.366
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -528.719425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.719425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.052548 (E_RNA)
where:
Base-Base interactions energy: -386.689
where: short stacking energy: -156.228
Base-Backbone interact. energy: -0.403
local terms energy: -141.960763
where:
bonds (distance) C4'-P energy: -19.631
bonds (distance) P-C4' energy: -23.995
flat angles C4'-P-C4' energy: -30.338
flat angles P-C4'-P energy: -19.267
tors. eta vs tors. theta energy: -48.729
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: 2
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -472.918436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.918436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.412057 (E_RNA)
where:
Base-Base interactions energy: -350.165
where: short stacking energy: -127.954
Base-Backbone interact. energy: 0.433
local terms energy: -123.680058
where:
bonds (distance) C4'-P energy: -24.641
bonds (distance) P-C4' energy: -24.831
flat angles C4'-P-C4' energy: -25.132
flat angles P-C4'-P energy: -12.125
tors. eta vs tors. theta energy: -36.952
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: 10, replica: 8
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -502.315706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.315706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.965496 (E_RNA)
where:
Base-Base interactions energy: -355.812
where: short stacking energy: -142.656
Base-Backbone interact. energy: 0.094
local terms energy: -148.246975
where:
bonds (distance) C4'-P energy: -20.675
bonds (distance) P-C4' energy: -28.171
flat angles C4'-P-C4' energy: -31.186
flat angles P-C4'-P energy: -22.779
tors. eta vs tors. theta energy: -45.436
Dist. restrs. and SS energy: 1.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -565.433463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.433463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.491069 (E_RNA)
where:
Base-Base interactions energy: -407.414
where: short stacking energy: -166.350
Base-Backbone interact. energy: -0.048
local terms energy: -158.121377
where:
bonds (distance) C4'-P energy: -27.740
bonds (distance) P-C4' energy: -21.355
flat angles C4'-P-C4' energy: -32.862
flat angles P-C4'-P energy: -24.246
tors. eta vs tors. theta energy: -51.919
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -562.459655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.459655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.504098 (E_RNA)
where:
Base-Base interactions energy: -398.916
where: short stacking energy: -151.521
Base-Backbone interact. energy: -0.577
local terms energy: -163.011548
where:
bonds (distance) C4'-P energy: -24.575
bonds (distance) P-C4' energy: -35.729
flat angles C4'-P-C4' energy: -34.311
flat angles P-C4'-P energy: -18.790
tors. eta vs tors. theta energy: -49.605
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: 3, replica: 6
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -559.019968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.019968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.511451 (E_RNA)
where:
Base-Base interactions energy: -399.385
where: short stacking energy: -154.889
Base-Backbone interact. energy: -0.002
local terms energy: -160.124585
where:
bonds (distance) C4'-P energy: -24.427
bonds (distance) P-C4' energy: -32.974
flat angles C4'-P-C4' energy: -31.195
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -49.576
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: 4, replica: 7
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -557.918237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.918237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.063271 (E_RNA)
where:
Base-Base interactions energy: -401.596
where: short stacking energy: -162.948
Base-Backbone interact. energy: -0.042
local terms energy: -156.425527
where:
bonds (distance) C4'-P energy: -23.268
bonds (distance) P-C4' energy: -26.159
flat angles C4'-P-C4' energy: -30.755
flat angles P-C4'-P energy: -25.803
tors. eta vs tors. theta energy: -50.441
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: 5, replica: 3
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -539.181345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.181345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.491708 (E_RNA)
where:
Base-Base interactions energy: -384.478
where: short stacking energy: -161.018
Base-Backbone interact. energy: -0.113
local terms energy: -155.162366
where:
bonds (distance) C4'-P energy: -30.659
bonds (distance) P-C4' energy: -21.623
flat angles C4'-P-C4' energy: -31.210
flat angles P-C4'-P energy: -24.036
tors. eta vs tors. theta energy: -47.634
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -551.967584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.967584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.511917 (E_RNA)
where:
Base-Base interactions energy: -396.720
where: short stacking energy: -160.561
Base-Backbone interact. energy: -0.029
local terms energy: -155.806162
where:
bonds (distance) C4'-P energy: -25.751
bonds (distance) P-C4' energy: -26.189
flat angles C4'-P-C4' energy: -32.927
flat angles P-C4'-P energy: -22.887
tors. eta vs tors. theta energy: -48.052
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -533.698639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.698639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.165567 (E_RNA)
where:
Base-Base interactions energy: -391.620
where: short stacking energy: -152.268
Base-Backbone interact. energy: 0.363
local terms energy: -144.821112
where:
bonds (distance) C4'-P energy: -25.472
bonds (distance) P-C4' energy: -20.534
flat angles C4'-P-C4' energy: -32.437
flat angles P-C4'-P energy: -19.671
tors. eta vs tors. theta energy: -46.708
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -524.442162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.442162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.866463 (E_RNA)
where:
Base-Base interactions energy: -378.426
where: short stacking energy: -153.459
Base-Backbone interact. energy: -0.001
local terms energy: -146.439359
where:
bonds (distance) C4'-P energy: -23.705
bonds (distance) P-C4' energy: -29.217
flat angles C4'-P-C4' energy: -28.742
flat angles P-C4'-P energy: -19.834
tors. eta vs tors. theta energy: -44.941
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: 9, replica: 2
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -465.666242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.666242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.667930 (E_RNA)
where:
Base-Base interactions energy: -343.265
where: short stacking energy: -125.165
Base-Backbone interact. energy: -0.607
local terms energy: -122.795629
where:
bonds (distance) C4'-P energy: -24.405
bonds (distance) P-C4' energy: -15.880
flat angles C4'-P-C4' energy: -27.704
flat angles P-C4'-P energy: -19.933
tors. eta vs tors. theta energy: -34.873
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -499.498633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.498633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.051281 (E_RNA)
where:
Base-Base interactions energy: -364.612
where: short stacking energy: -142.856
Base-Backbone interact. energy: -0.013
local terms energy: -135.426372
where:
bonds (distance) C4'-P energy: -23.528
bonds (distance) P-C4' energy: -23.777
flat angles C4'-P-C4' energy: -25.926
flat angles P-C4'-P energy: -20.414
tors. eta vs tors. theta energy: -41.781
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: 1, replica: 10
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -569.298746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.298746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.562449 (E_RNA)
where:
Base-Base interactions energy: -412.948
where: short stacking energy: -165.357
Base-Backbone interact. energy: -0.099
local terms energy: -156.514793
where:
bonds (distance) C4'-P energy: -25.188
bonds (distance) P-C4' energy: -30.043
flat angles C4'-P-C4' energy: -31.706
flat angles P-C4'-P energy: -20.741
tors. eta vs tors. theta energy: -48.837
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: 2, replica: 1
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -571.653664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.653664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.806232 (E_RNA)
where:
Base-Base interactions energy: -411.316
where: short stacking energy: -164.414
Base-Backbone interact. energy: -0.044
local terms energy: -160.601721
where:
bonds (distance) C4'-P energy: -21.778
bonds (distance) P-C4' energy: -30.876
flat angles C4'-P-C4' energy: -32.498
flat angles P-C4'-P energy: -25.914
tors. eta vs tors. theta energy: -49.537
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -559.384382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.384382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.188634 (E_RNA)
where:
Base-Base interactions energy: -406.498
where: short stacking energy: -161.236
Base-Backbone interact. energy: -0.016
local terms energy: -153.674945
where:
bonds (distance) C4'-P energy: -25.471
bonds (distance) P-C4' energy: -26.141
flat angles C4'-P-C4' energy: -31.350
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -50.612
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -551.869116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.869116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.629283 (E_RNA)
where:
Base-Base interactions energy: -396.645
where: short stacking energy: -161.594
Base-Backbone interact. energy: -0.012
local terms energy: -155.972422
where:
bonds (distance) C4'-P energy: -24.984
bonds (distance) P-C4' energy: -27.218
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -22.767
tors. eta vs tors. theta energy: -51.137
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: 5, replica: 3
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -541.395529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.395529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.499207 (E_RNA)
where:
Base-Base interactions energy: -384.562
where: short stacking energy: -142.990
Base-Backbone interact. energy: -0.284
local terms energy: -156.652857
where:
bonds (distance) C4'-P energy: -28.588
bonds (distance) P-C4' energy: -24.466
flat angles C4'-P-C4' energy: -30.296
flat angles P-C4'-P energy: -25.303
tors. eta vs tors. theta energy: -48.001
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: 6, replica: 5
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -539.254322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.254322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.989370 (E_RNA)
where:
Base-Base interactions energy: -396.140
where: short stacking energy: -164.528
Base-Backbone interact. energy: -0.058
local terms energy: -144.545277
where:
bonds (distance) C4'-P energy: -21.867
bonds (distance) P-C4' energy: -27.592
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -13.164
tors. eta vs tors. theta energy: -49.361
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -533.677173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.677173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.272702 (E_RNA)
where:
Base-Base interactions energy: -384.189
where: short stacking energy: -155.488
Base-Backbone interact. energy: -0.106
local terms energy: -149.977884
where:
bonds (distance) C4'-P energy: -22.316
bonds (distance) P-C4' energy: -30.445
flat angles C4'-P-C4' energy: -27.983
flat angles P-C4'-P energy: -21.174
tors. eta vs tors. theta energy: -48.060
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: 8, replica: 9
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -511.673256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.673256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.934052 (E_RNA)
where:
Base-Base interactions energy: -370.295
where: short stacking energy: -138.946
Base-Backbone interact. energy: -0.006
local terms energy: -142.376090
where:
bonds (distance) C4'-P energy: -26.978
bonds (distance) P-C4' energy: -22.431
flat angles C4'-P-C4' energy: -32.289
flat angles P-C4'-P energy: -17.542
tors. eta vs tors. theta energy: -43.137
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -500.043658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.043658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.514197 (E_RNA)
where:
Base-Base interactions energy: -367.249
where: short stacking energy: -137.979
Base-Backbone interact. energy: -0.048
local terms energy: -133.216542
where:
bonds (distance) C4'-P energy: -20.013
bonds (distance) P-C4' energy: -21.852
flat angles C4'-P-C4' energy: -23.605
flat angles P-C4'-P energy: -23.145
tors. eta vs tors. theta energy: -44.601
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: 10, replica: 2
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -448.537476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.537476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.996421 (E_RNA)
where:
Base-Base interactions energy: -327.979
where: short stacking energy: -123.565
Base-Backbone interact. energy: -1.053
local terms energy: -121.964585
where:
bonds (distance) C4'-P energy: -22.663
bonds (distance) P-C4' energy: -23.550
flat angles C4'-P-C4' energy: -27.881
flat angles P-C4'-P energy: -11.319
tors. eta vs tors. theta energy: -36.552
Dist. restrs. and SS energy: 2.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -566.187107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.187107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.613636 (E_RNA)
where:
Base-Base interactions energy: -406.991
where: short stacking energy: -165.878
Base-Backbone interact. energy: -0.007
local terms energy: -159.615260
where:
bonds (distance) C4'-P energy: -18.786
bonds (distance) P-C4' energy: -32.201
flat angles C4'-P-C4' energy: -35.359
flat angles P-C4'-P energy: -24.801
tors. eta vs tors. theta energy: -48.469
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -566.808733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.808733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.343085 (E_RNA)
where:
Base-Base interactions energy: -407.005
where: short stacking energy: -160.960
Base-Backbone interact. energy: -0.010
local terms energy: -160.328120
where:
bonds (distance) C4'-P energy: -27.334
bonds (distance) P-C4' energy: -24.493
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -27.697
tors. eta vs tors. theta energy: -48.653
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -562.463644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.463644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.726035 (E_RNA)
where:
Base-Base interactions energy: -406.227
where: short stacking energy: -168.781
Base-Backbone interact. energy: -0.017
local terms energy: -156.482009
where:
bonds (distance) C4'-P energy: -29.004
bonds (distance) P-C4' energy: -21.721
flat angles C4'-P-C4' energy: -30.485
flat angles P-C4'-P energy: -26.401
tors. eta vs tors. theta energy: -48.870
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: 7
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -541.108790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.108790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.652832 (E_RNA)
where:
Base-Base interactions energy: -395.632
where: short stacking energy: -152.739
Base-Backbone interact. energy: -0.155
local terms energy: -145.865942
where:
bonds (distance) C4'-P energy: -23.930
bonds (distance) P-C4' energy: -24.647
flat angles C4'-P-C4' energy: -31.658
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -44.969
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -541.112983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.112983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.842850 (E_RNA)
where:
Base-Base interactions energy: -391.777
where: short stacking energy: -153.413
Base-Backbone interact. energy: -0.162
local terms energy: -149.903519
where:
bonds (distance) C4'-P energy: -20.551
bonds (distance) P-C4' energy: -23.968
flat angles C4'-P-C4' energy: -32.991
flat angles P-C4'-P energy: -25.490
tors. eta vs tors. theta energy: -46.903
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -538.647354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.647354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.702219 (E_RNA)
where:
Base-Base interactions energy: -391.624
where: short stacking energy: -152.814
Base-Backbone interact. energy: -0.017
local terms energy: -147.060749
where:
bonds (distance) C4'-P energy: -26.765
bonds (distance) P-C4' energy: -24.203
flat angles C4'-P-C4' energy: -28.007
flat angles P-C4'-P energy: -23.300
tors. eta vs tors. theta energy: -44.786
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: 7, replica: 5
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -535.198738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.198738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.300787 (E_RNA)
where:
Base-Base interactions energy: -396.374
where: short stacking energy: -151.822
Base-Backbone interact. energy: 0.597
local terms energy: -139.523770
where:
bonds (distance) C4'-P energy: -21.426
bonds (distance) P-C4' energy: -22.711
flat angles C4'-P-C4' energy: -26.726
flat angles P-C4'-P energy: -21.546
tors. eta vs tors. theta energy: -47.116
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: 8, replica: 8
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -509.952489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.952489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.070181 (E_RNA)
where:
Base-Base interactions energy: -381.024
where: short stacking energy: -148.483
Base-Backbone interact. energy: -0.011
local terms energy: -129.034903
where:
bonds (distance) C4'-P energy: -23.752
bonds (distance) P-C4' energy: -18.528
flat angles C4'-P-C4' energy: -27.529
flat angles P-C4'-P energy: -15.067
tors. eta vs tors. theta energy: -44.159
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: 9
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -507.067418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.067418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.686316 (E_RNA)
where:
Base-Base interactions energy: -363.545
where: short stacking energy: -139.918
Base-Backbone interact. energy: -0.050
local terms energy: -146.538958
where:
bonds (distance) C4'-P energy: -21.621
bonds (distance) P-C4' energy: -25.603
flat angles C4'-P-C4' energy: -33.357
flat angles P-C4'-P energy: -21.963
tors. eta vs tors. theta energy: -43.995
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.447 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -450.685938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.685938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.601972 (E_RNA)
where:
Base-Base interactions energy: -328.276
where: short stacking energy: -122.088
Base-Backbone interact. energy: -0.223
local terms energy: -125.102499
where:
bonds (distance) C4'-P energy: -18.277
bonds (distance) P-C4' energy: -24.196
flat angles C4'-P-C4' energy: -29.889
flat angles P-C4'-P energy: -18.586
tors. eta vs tors. theta energy: -34.155
Dist. restrs. and SS energy: 2.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -573.626551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.626551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.018333 (E_RNA)
where:
Base-Base interactions energy: -410.662
where: short stacking energy: -162.369
Base-Backbone interact. energy: -0.344
local terms energy: -163.012002
where:
bonds (distance) C4'-P energy: -27.439
bonds (distance) P-C4' energy: -29.614
flat angles C4'-P-C4' energy: -29.961
flat angles P-C4'-P energy: -25.380
tors. eta vs tors. theta energy: -50.618
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -568.547052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.547052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.705467 (E_RNA)
where:
Base-Base interactions energy: -409.482
where: short stacking energy: -164.293
Base-Backbone interact. energy: -0.003
local terms energy: -159.220438
where:
bonds (distance) C4'-P energy: -23.998
bonds (distance) P-C4' energy: -29.281
flat angles C4'-P-C4' energy: -27.771
flat angles P-C4'-P energy: -27.082
tors. eta vs tors. theta energy: -51.089
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: 7
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -555.845630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.845630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.481377 (E_RNA)
where:
Base-Base interactions energy: -404.697
where: short stacking energy: -165.585
Base-Backbone interact. energy: -0.009
local terms energy: -151.775532
where:
bonds (distance) C4'-P energy: -22.477
bonds (distance) P-C4' energy: -31.071
flat angles C4'-P-C4' energy: -31.232
flat angles P-C4'-P energy: -19.135
tors. eta vs tors. theta energy: -47.860
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -564.883650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.883650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.220787 (E_RNA)
where:
Base-Base interactions energy: -403.386
where: short stacking energy: -159.740
Base-Backbone interact. energy: -0.218
local terms energy: -161.616223
where:
bonds (distance) C4'-P energy: -30.005
bonds (distance) P-C4' energy: -25.156
flat angles C4'-P-C4' energy: -32.300
flat angles P-C4'-P energy: -23.565
tors. eta vs tors. theta energy: -50.590
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: 4
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -546.596532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.596532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.662362 (E_RNA)
where:
Base-Base interactions energy: -403.468
where: short stacking energy: -161.321
Base-Backbone interact. energy: -0.009
local terms energy: -143.186046
where:
bonds (distance) C4'-P energy: -28.236
bonds (distance) P-C4' energy: -17.974
flat angles C4'-P-C4' energy: -32.454
flat angles P-C4'-P energy: -17.817
tors. eta vs tors. theta energy: -46.706
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: 3
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -533.694613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.694613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.047535 (E_RNA)
where:
Base-Base interactions energy: -386.355
where: short stacking energy: -153.173
Base-Backbone interact. energy: -0.006
local terms energy: -147.686273
where:
bonds (distance) C4'-P energy: -24.248
bonds (distance) P-C4' energy: -23.588
flat angles C4'-P-C4' energy: -31.628
flat angles P-C4'-P energy: -20.817
tors. eta vs tors. theta energy: -47.405
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: 5
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -536.209740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.209740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.456352 (E_RNA)
where:
Base-Base interactions energy: -390.536
where: short stacking energy: -157.067
Base-Backbone interact. energy: -0.008
local terms energy: -145.912491
where:
bonds (distance) C4'-P energy: -23.345
bonds (distance) P-C4' energy: -23.799
flat angles C4'-P-C4' energy: -31.273
flat angles P-C4'-P energy: -21.671
tors. eta vs tors. theta energy: -45.825
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: 8, replica: 8
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -515.107379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.107379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.459456 (E_RNA)
where:
Base-Base interactions energy: -383.427
where: short stacking energy: -148.470
Base-Backbone interact. energy: -0.293
local terms energy: -131.739527
where:
bonds (distance) C4'-P energy: -25.666
bonds (distance) P-C4' energy: -17.788
flat angles C4'-P-C4' energy: -23.977
flat angles P-C4'-P energy: -20.278
tors. eta vs tors. theta energy: -44.030
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: 9, replica: 9
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -511.037190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.037190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.726585 (E_RNA)
where:
Base-Base interactions energy: -366.436
where: short stacking energy: -142.198
Base-Backbone interact. energy: -0.658
local terms energy: -147.713717
where:
bonds (distance) C4'-P energy: -24.788
bonds (distance) P-C4' energy: -28.769
flat angles C4'-P-C4' energy: -29.079
flat angles P-C4'-P energy: -19.955
tors. eta vs tors. theta energy: -45.123
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.081 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -449.065601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.065601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.698007 (E_RNA)
where:
Base-Base interactions energy: -335.971
where: short stacking energy: -121.130
Base-Backbone interact. energy: 0.670
local terms energy: -115.397024
where:
bonds (distance) C4'-P energy: -19.998
bonds (distance) P-C4' energy: -24.736
flat angles C4'-P-C4' energy: -19.231
flat angles P-C4'-P energy: -15.736
tors. eta vs tors. theta energy: -35.695
Dist. restrs. and SS energy: 1.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -573.535182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.535182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.865796 (E_RNA)
where:
Base-Base interactions energy: -409.885
where: short stacking energy: -164.594
Base-Backbone interact. energy: -0.003
local terms energy: -163.977446
where:
bonds (distance) C4'-P energy: -30.338
bonds (distance) P-C4' energy: -29.401
flat angles C4'-P-C4' energy: -32.113
flat angles P-C4'-P energy: -23.053
tors. eta vs tors. theta energy: -49.072
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -561.202102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.202102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.606679 (E_RNA)
where:
Base-Base interactions energy: -400.023
where: short stacking energy: -162.050
Base-Backbone interact. energy: -0.282
local terms energy: -161.300890
where:
bonds (distance) C4'-P energy: -28.023
bonds (distance) P-C4' energy: -28.619
flat angles C4'-P-C4' energy: -32.652
flat angles P-C4'-P energy: -22.852
tors. eta vs tors. theta energy: -49.155
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: 10
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -557.114630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.114630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.262526 (E_RNA)
where:
Base-Base interactions energy: -402.639
where: short stacking energy: -152.153
Base-Backbone interact. energy: -0.069
local terms energy: -154.554561
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -27.294
flat angles C4'-P-C4' energy: -31.673
flat angles P-C4'-P energy: -20.447
tors. eta vs tors. theta energy: -47.892
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: 1
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -552.520435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.520435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.614069 (E_RNA)
where:
Base-Base interactions energy: -406.132
where: short stacking energy: -161.396
Base-Backbone interact. energy: -0.031
local terms energy: -146.450989
where:
bonds (distance) C4'-P energy: -18.797
bonds (distance) P-C4' energy: -25.423
flat angles C4'-P-C4' energy: -32.933
flat angles P-C4'-P energy: -21.637
tors. eta vs tors. theta energy: -47.661
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: 5, replica: 4
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -552.218868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.218868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.316499 (E_RNA)
where:
Base-Base interactions energy: -398.302
where: short stacking energy: -162.134
Base-Backbone interact. energy: -0.001
local terms energy: -154.175674
where:
bonds (distance) C4'-P energy: -25.985
bonds (distance) P-C4' energy: -25.348
flat angles C4'-P-C4' energy: -33.608
flat angles P-C4'-P energy: -22.793
tors. eta vs tors. theta energy: -46.441
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -536.552793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.552793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.896388 (E_RNA)
where:
Base-Base interactions energy: -381.569
where: short stacking energy: -152.089
Base-Backbone interact. energy: -0.006
local terms energy: -155.320519
where:
bonds (distance) C4'-P energy: -25.850
bonds (distance) P-C4' energy: -33.426
flat angles C4'-P-C4' energy: -25.187
flat angles P-C4'-P energy: -23.606
tors. eta vs tors. theta energy: -47.252
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: 3
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -529.576038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.576038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.945043 (E_RNA)
where:
Base-Base interactions energy: -383.047
where: short stacking energy: -148.892
Base-Backbone interact. energy: -0.015
local terms energy: -146.882294
where:
bonds (distance) C4'-P energy: -20.163
bonds (distance) P-C4' energy: -26.575
flat angles C4'-P-C4' energy: -30.849
flat angles P-C4'-P energy: -20.714
tors. eta vs tors. theta energy: -48.582
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -516.779145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.779145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.005257 (E_RNA)
where:
Base-Base interactions energy: -378.459
where: short stacking energy: -147.393
Base-Backbone interact. energy: -0.014
local terms energy: -141.838225
where:
bonds (distance) C4'-P energy: -22.410
bonds (distance) P-C4' energy: -23.201
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -43.199
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.306 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -511.223157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.223157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.538407 (E_RNA)
where:
Base-Base interactions energy: -362.462
where: short stacking energy: -140.292
Base-Backbone interact. energy: -0.026
local terms energy: -149.050264
where:
bonds (distance) C4'-P energy: -23.578
bonds (distance) P-C4' energy: -26.140
flat angles C4'-P-C4' energy: -33.208
flat angles P-C4'-P energy: -20.753
tors. eta vs tors. theta energy: -45.372
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: 10, replica: 2
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -455.363380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.363380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.212715 (E_RNA)
where:
Base-Base interactions energy: -326.391
where: short stacking energy: -123.747
Base-Backbone interact. energy: -0.270
local terms energy: -129.552287
where:
bonds (distance) C4'-P energy: -19.287
bonds (distance) P-C4' energy: -24.229
flat angles C4'-P-C4' energy: -30.120
flat angles P-C4'-P energy: -17.211
tors. eta vs tors. theta energy: -38.705
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -583.129749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.129749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.414454 (E_RNA)
where:
Base-Base interactions energy: -420.172
where: short stacking energy: -170.257
Base-Backbone interact. energy: -0.001
local terms energy: -163.241940
where:
bonds (distance) C4'-P energy: -29.292
bonds (distance) P-C4' energy: -29.346
flat angles C4'-P-C4' energy: -31.158
flat angles P-C4'-P energy: -24.463
tors. eta vs tors. theta energy: -48.983
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -561.717378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.717378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.784759 (E_RNA)
where:
Base-Base interactions energy: -404.804
where: short stacking energy: -161.423
Base-Backbone interact. energy: -0.006
local terms energy: -157.544654
where:
bonds (distance) C4'-P energy: -23.672
bonds (distance) P-C4' energy: -33.052
flat angles C4'-P-C4' energy: -29.468
flat angles P-C4'-P energy: -21.883
tors. eta vs tors. theta energy: -49.469
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -565.794453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.794453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.892924 (E_RNA)
where:
Base-Base interactions energy: -408.730
where: short stacking energy: -161.218
Base-Backbone interact. energy: -0.002
local terms energy: -157.336171
where:
bonds (distance) C4'-P energy: -24.436
bonds (distance) P-C4' energy: -31.094
flat angles C4'-P-C4' energy: -31.661
flat angles P-C4'-P energy: -21.664
tors. eta vs tors. theta energy: -48.481
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -550.156565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.156565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.737842 (E_RNA)
where:
Base-Base interactions energy: -398.073
where: short stacking energy: -162.588
Base-Backbone interact. energy: -0.010
local terms energy: -153.488429
where:
bonds (distance) C4'-P energy: -27.369
bonds (distance) P-C4' energy: -25.138
flat angles C4'-P-C4' energy: -29.006
flat angles P-C4'-P energy: -23.133
tors. eta vs tors. theta energy: -48.842
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -545.301216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.301216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.475422 (E_RNA)
where:
Base-Base interactions energy: -380.659
where: short stacking energy: -148.893
Base-Backbone interact. energy: -1.145
local terms energy: -163.670718
where:
bonds (distance) C4'-P energy: -24.904
bonds (distance) P-C4' energy: -29.466
flat angles C4'-P-C4' energy: -34.180
flat angles P-C4'-P energy: -28.384
tors. eta vs tors. theta energy: -46.736
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: 4
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -534.891347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.891347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.427737 (E_RNA)
where:
Base-Base interactions energy: -390.497
where: short stacking energy: -154.757
Base-Backbone interact. energy: -0.042
local terms energy: -144.889027
where:
bonds (distance) C4'-P energy: -22.129
bonds (distance) P-C4' energy: -27.027
flat angles C4'-P-C4' energy: -30.783
flat angles P-C4'-P energy: -17.622
tors. eta vs tors. theta energy: -47.328
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: 414
Temperature: 1.200000
Total energy: -517.186062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.186062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.559630 (E_RNA)
where:
Base-Base interactions energy: -383.052
where: short stacking energy: -147.220
Base-Backbone interact. energy: -0.441
local terms energy: -134.066506
where:
bonds (distance) C4'-P energy: -28.923
bonds (distance) P-C4' energy: -18.621
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -13.881
tors. eta vs tors. theta energy: -43.213
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: 3
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -526.788659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.788659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.219136 (E_RNA)
where:
Base-Base interactions energy: -381.176
where: short stacking energy: -145.861
Base-Backbone interact. energy: -0.008
local terms energy: -148.949422
where:
bonds (distance) C4'-P energy: -26.788
bonds (distance) P-C4' energy: -26.820
flat angles C4'-P-C4' energy: -28.867
flat angles P-C4'-P energy: -21.373
tors. eta vs tors. theta energy: -45.102
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.914 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -511.520111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.520111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.656277 (E_RNA)
where:
Base-Base interactions energy: -394.066
where: short stacking energy: -151.823
Base-Backbone interact. energy: -0.282
local terms energy: -117.307873
where:
bonds (distance) C4'-P energy: -12.419
bonds (distance) P-C4' energy: -13.966
flat angles C4'-P-C4' energy: -26.719
flat angles P-C4'-P energy: -20.296
tors. eta vs tors. theta energy: -43.908
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: 10, replica: 2
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -454.721624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.721624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.757526 (E_RNA)
where:
Base-Base interactions energy: -332.089
where: short stacking energy: -121.841
Base-Backbone interact. energy: 1.220
local terms energy: -124.888624
where:
bonds (distance) C4'-P energy: -23.873
bonds (distance) P-C4' energy: -25.524
flat angles C4'-P-C4' energy: -23.599
flat angles P-C4'-P energy: -14.305
tors. eta vs tors. theta energy: -37.587
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -577.578004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.578004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.866782 (E_RNA)
where:
Base-Base interactions energy: -414.384
where: short stacking energy: -163.955
Base-Backbone interact. energy: -0.042
local terms energy: -163.440771
where:
bonds (distance) C4'-P energy: -30.488
bonds (distance) P-C4' energy: -30.226
flat angles C4'-P-C4' energy: -28.841
flat angles P-C4'-P energy: -24.477
tors. eta vs tors. theta energy: -49.409
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -567.717334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.717334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.045826 (E_RNA)
where:
Base-Base interactions energy: -407.118
where: short stacking energy: -159.596
Base-Backbone interact. energy: -0.043
local terms energy: -160.884286
where:
bonds (distance) C4'-P energy: -28.675
bonds (distance) P-C4' energy: -22.198
flat angles C4'-P-C4' energy: -35.801
flat angles P-C4'-P energy: -24.274
tors. eta vs tors. theta energy: -49.937
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: 7
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -554.004350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.004350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.443027 (E_RNA)
where:
Base-Base interactions energy: -399.792
where: short stacking energy: -164.119
Base-Backbone interact. energy: -0.013
local terms energy: -154.638921
where:
bonds (distance) C4'-P energy: -22.952
bonds (distance) P-C4' energy: -32.732
flat angles C4'-P-C4' energy: -31.058
flat angles P-C4'-P energy: -19.732
tors. eta vs tors. theta energy: -48.165
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: 5
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -552.366103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.366103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.793640 (E_RNA)
where:
Base-Base interactions energy: -393.854
where: short stacking energy: -163.762
Base-Backbone interact. energy: -0.172
local terms energy: -158.767075
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -25.277
flat angles C4'-P-C4' energy: -32.996
flat angles P-C4'-P energy: -24.258
tors. eta vs tors. theta energy: -47.920
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -550.309828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.309828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.826344 (E_RNA)
where:
Base-Base interactions energy: -391.474
where: short stacking energy: -160.013
Base-Backbone interact. energy: -0.126
local terms energy: -159.667979
where:
bonds (distance) C4'-P energy: -31.202
bonds (distance) P-C4' energy: -24.822
flat angles C4'-P-C4' energy: -31.749
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -47.921
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -535.239439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.239439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.549521 (E_RNA)
where:
Base-Base interactions energy: -397.900
where: short stacking energy: -158.056
Base-Backbone interact. energy: -0.005
local terms energy: -137.644208
where:
bonds (distance) C4'-P energy: -16.084
bonds (distance) P-C4' energy: -24.760
flat angles C4'-P-C4' energy: -31.082
flat angles P-C4'-P energy: -21.311
tors. eta vs tors. theta energy: -44.408
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -538.561262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.561262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.431979 (E_RNA)
where:
Base-Base interactions energy: -382.595
where: short stacking energy: -153.002
Base-Backbone interact. energy: -0.001
local terms energy: -156.835282
where:
bonds (distance) C4'-P energy: -26.542
bonds (distance) P-C4' energy: -25.154
flat angles C4'-P-C4' energy: -29.189
flat angles P-C4'-P energy: -25.418
tors. eta vs tors. theta energy: -50.532
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -538.379548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.379548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.824385 (E_RNA)
where:
Base-Base interactions energy: -383.252
where: short stacking energy: -154.818
Base-Backbone interact. energy: -0.026
local terms energy: -155.545659
where:
bonds (distance) C4'-P energy: -23.142
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -34.113
flat angles P-C4'-P energy: -22.857
tors. eta vs tors. theta energy: -49.634
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -529.890883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.890883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.057441 (E_RNA)
where:
Base-Base interactions energy: -382.717
where: short stacking energy: -145.137
Base-Backbone interact. energy: -0.004
local terms energy: -147.336664
where:
bonds (distance) C4'-P energy: -20.586
bonds (distance) P-C4' energy: -25.973
flat angles C4'-P-C4' energy: -31.789
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -46.825
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: 10, replica: 2
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -486.279942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.279942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.599761 (E_RNA)
where:
Base-Base interactions energy: -358.786
where: short stacking energy: -137.848
Base-Backbone interact. energy: 0.278
local terms energy: -128.332480
where:
bonds (distance) C4'-P energy: -13.091
bonds (distance) P-C4' energy: -23.797
flat angles C4'-P-C4' energy: -29.495
flat angles P-C4'-P energy: -23.157
tors. eta vs tors. theta energy: -38.793
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -575.897660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.897660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.166830 (E_RNA)
where:
Base-Base interactions energy: -407.742
where: short stacking energy: -163.884
Base-Backbone interact. energy: -0.000
local terms energy: -168.424194
where:
bonds (distance) C4'-P energy: -22.571
bonds (distance) P-C4' energy: -31.465
flat angles C4'-P-C4' energy: -35.838
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -51.674
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: 2, replica: 1
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -571.123563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.123563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.753733 (E_RNA)
where:
Base-Base interactions energy: -410.577
where: short stacking energy: -165.306
Base-Backbone interact. energy: -0.123
local terms energy: -161.053138
where:
bonds (distance) C4'-P energy: -24.501
bonds (distance) P-C4' energy: -28.226
flat angles C4'-P-C4' energy: -32.265
flat angles P-C4'-P energy: -25.955
tors. eta vs tors. theta energy: -50.106
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -553.318004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.318004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.579091 (E_RNA)
where:
Base-Base interactions energy: -398.349
where: short stacking energy: -156.944
Base-Backbone interact. energy: -0.245
local terms energy: -155.115418
where:
bonds (distance) C4'-P energy: -28.061
bonds (distance) P-C4' energy: -27.176
flat angles C4'-P-C4' energy: -28.254
flat angles P-C4'-P energy: -21.887
tors. eta vs tors. theta energy: -49.737
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -544.662488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.662488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.933597 (E_RNA)
where:
Base-Base interactions energy: -392.973
where: short stacking energy: -154.371
Base-Backbone interact. energy: -0.050
local terms energy: -151.910006
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -25.242
flat angles C4'-P-C4' energy: -31.750
flat angles P-C4'-P energy: -20.323
tors. eta vs tors. theta energy: -46.766
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: 5, replica: 10
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -545.623491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.623491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.042104 (E_RNA)
where:
Base-Base interactions energy: -396.147
where: short stacking energy: -164.614
Base-Backbone interact. energy: -0.001
local terms energy: -151.853411
where:
bonds (distance) C4'-P energy: -24.421
bonds (distance) P-C4' energy: -24.677
flat angles C4'-P-C4' energy: -31.301
flat angles P-C4'-P energy: -25.900
tors. eta vs tors. theta energy: -45.554
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -533.165971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.165971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.059740 (E_RNA)
where:
Base-Base interactions energy: -379.057
where: short stacking energy: -150.478
Base-Backbone interact. energy: -0.004
local terms energy: -155.088113
where:
bonds (distance) C4'-P energy: -25.993
bonds (distance) P-C4' energy: -29.446
flat angles C4'-P-C4' energy: -33.597
flat angles P-C4'-P energy: -20.938
tors. eta vs tors. theta energy: -45.115
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -538.150231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.150231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.474267 (E_RNA)
where:
Base-Base interactions energy: -394.406
where: short stacking energy: -159.340
Base-Backbone interact. energy: -0.006
local terms energy: -144.062852
where:
bonds (distance) C4'-P energy: -22.829
bonds (distance) P-C4' energy: -17.161
flat angles C4'-P-C4' energy: -33.478
flat angles P-C4'-P energy: -22.355
tors. eta vs tors. theta energy: -48.239
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: 8
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -524.442043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.442043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.770154 (E_RNA)
where:
Base-Base interactions energy: -374.945
where: short stacking energy: -148.814
Base-Backbone interact. energy: -0.122
local terms energy: -149.702961
where:
bonds (distance) C4'-P energy: -26.938
bonds (distance) P-C4' energy: -24.245
flat angles C4'-P-C4' energy: -29.362
flat angles P-C4'-P energy: -20.534
tors. eta vs tors. theta energy: -48.625
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -513.716117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.716117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.197681 (E_RNA)
where:
Base-Base interactions energy: -381.625
where: short stacking energy: -149.177
Base-Backbone interact. energy: -0.015
local terms energy: -133.557705
where:
bonds (distance) C4'-P energy: -23.004
bonds (distance) P-C4' energy: -8.185
flat angles C4'-P-C4' energy: -31.947
flat angles P-C4'-P energy: -21.895
tors. eta vs tors. theta energy: -48.527
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -456.372962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.372962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.413228 (E_RNA)
where:
Base-Base interactions energy: -336.632
where: short stacking energy: -134.273
Base-Backbone interact. energy: 1.042
local terms energy: -122.822565
where:
bonds (distance) C4'-P energy: -15.858
bonds (distance) P-C4' energy: -24.938
flat angles C4'-P-C4' energy: -29.447
flat angles P-C4'-P energy: -15.730
tors. eta vs tors. theta energy: -36.849
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -575.838211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.838211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.933193 (E_RNA)
where:
Base-Base interactions energy: -410.795
where: short stacking energy: -166.719
Base-Backbone interact. energy: -0.131
local terms energy: -165.006788
where:
bonds (distance) C4'-P energy: -28.560
bonds (distance) P-C4' energy: -28.182
flat angles C4'-P-C4' energy: -32.165
flat angles P-C4'-P energy: -24.505
tors. eta vs tors. theta energy: -51.595
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: 7
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -559.469482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.469482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.753775 (E_RNA)
where:
Base-Base interactions energy: -408.917
where: short stacking energy: -164.983
Base-Backbone interact. energy: -0.224
local terms energy: -151.619219
where:
bonds (distance) C4'-P energy: -24.101
bonds (distance) P-C4' energy: -21.914
flat angles C4'-P-C4' energy: -28.253
flat angles P-C4'-P energy: -26.045
tors. eta vs tors. theta energy: -51.306
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -554.725081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.725081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.001097 (E_RNA)
where:
Base-Base interactions energy: -394.739
where: short stacking energy: -160.034
Base-Backbone interact. energy: -0.753
local terms energy: -159.509153
where:
bonds (distance) C4'-P energy: -28.314
bonds (distance) P-C4' energy: -27.938
flat angles C4'-P-C4' energy: -29.143
flat angles P-C4'-P energy: -24.490
tors. eta vs tors. theta energy: -49.624
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -547.936278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.936278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.134990 (E_RNA)
where:
Base-Base interactions energy: -389.261
where: short stacking energy: -149.244
Base-Backbone interact. energy: -0.005
local terms energy: -158.868870
where:
bonds (distance) C4'-P energy: -26.962
bonds (distance) P-C4' energy: -28.221
flat angles C4'-P-C4' energy: -32.896
flat angles P-C4'-P energy: -24.897
tors. eta vs tors. theta energy: -45.893
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: 5
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -540.031597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.031597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.316139 (E_RNA)
where:
Base-Base interactions energy: -397.310
where: short stacking energy: -161.960
Base-Backbone interact. energy: 1.299
local terms energy: -147.276973
where:
bonds (distance) C4'-P energy: -25.407
bonds (distance) P-C4' energy: -25.329
flat angles C4'-P-C4' energy: -32.101
flat angles P-C4'-P energy: -18.031
tors. eta vs tors. theta energy: -46.409
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.972 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -531.285562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.285562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.443631 (E_RNA)
where:
Base-Base interactions energy: -385.504
where: short stacking energy: -142.594
Base-Backbone interact. energy: -0.035
local terms energy: -145.904763
where:
bonds (distance) C4'-P energy: -25.216
bonds (distance) P-C4' energy: -23.553
flat angles C4'-P-C4' energy: -32.117
flat angles P-C4'-P energy: -18.250
tors. eta vs tors. theta energy: -46.769
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: -529.104872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.104872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.573313 (E_RNA)
where:
Base-Base interactions energy: -382.159
where: short stacking energy: -146.200
Base-Backbone interact. energy: -0.281
local terms energy: -147.133468
where:
bonds (distance) C4'-P energy: -31.835
bonds (distance) P-C4' energy: -23.870
flat angles C4'-P-C4' energy: -24.581
flat angles P-C4'-P energy: -22.691
tors. eta vs tors. theta energy: -44.157
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: 8, replica: 3
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -511.976434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.976434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.505979 (E_RNA)
where:
Base-Base interactions energy: -379.639
where: short stacking energy: -145.546
Base-Backbone interact. energy: -0.114
local terms energy: -132.753171
where:
bonds (distance) C4'-P energy: -28.826
bonds (distance) P-C4' energy: -16.537
flat angles C4'-P-C4' energy: -24.554
flat angles P-C4'-P energy: -21.025
tors. eta vs tors. theta energy: -41.811
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -510.519778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.519778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.676414 (E_RNA)
where:
Base-Base interactions energy: -383.796
where: short stacking energy: -146.777
Base-Backbone interact. energy: -0.010
local terms energy: -126.870563
where:
bonds (distance) C4'-P energy: -18.709
bonds (distance) P-C4' energy: -22.588
flat angles C4'-P-C4' energy: -24.701
flat angles P-C4'-P energy: -18.469
tors. eta vs tors. theta energy: -42.403
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: 417
Temperature: 1.350000
Total energy: -448.054608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.054608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.384425 (E_RNA)
where:
Base-Base interactions energy: -339.344
where: short stacking energy: -119.481
Base-Backbone interact. energy: -0.249
local terms energy: -108.791518
where:
bonds (distance) C4'-P energy: -20.065
bonds (distance) P-C4' energy: -20.895
flat angles C4'-P-C4' energy: -19.868
flat angles P-C4'-P energy: -15.944
tors. eta vs tors. theta energy: -32.020
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: 1, replica: 7
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -569.117766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.117766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.571348 (E_RNA)
where:
Base-Base interactions energy: -406.351
where: short stacking energy: -162.284
Base-Backbone interact. energy: -0.124
local terms energy: -163.096618
where:
bonds (distance) C4'-P energy: -24.768
bonds (distance) P-C4' energy: -32.363
flat angles C4'-P-C4' energy: -34.761
flat angles P-C4'-P energy: -22.852
tors. eta vs tors. theta energy: -48.352
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -565.408958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.408958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.499061 (E_RNA)
where:
Base-Base interactions energy: -414.942
where: short stacking energy: -167.683
Base-Backbone interact. energy: -0.290
local terms energy: -150.266844
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -25.831
flat angles C4'-P-C4' energy: -31.756
flat angles P-C4'-P energy: -19.293
tors. eta vs tors. theta energy: -47.492
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: 10
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -557.296896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.296896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.563191 (E_RNA)
where:
Base-Base interactions energy: -393.271
where: short stacking energy: -155.318
Base-Backbone interact. energy: -0.256
local terms energy: -164.328178
where:
bonds (distance) C4'-P energy: -29.100
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -32.917
flat angles P-C4'-P energy: -21.000
tors. eta vs tors. theta energy: -51.757
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -556.301486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.301486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.925658 (E_RNA)
where:
Base-Base interactions energy: -403.450
where: short stacking energy: -160.134
Base-Backbone interact. energy: -0.184
local terms energy: -154.046372
where:
bonds (distance) C4'-P energy: -28.742
bonds (distance) P-C4' energy: -25.497
flat angles C4'-P-C4' energy: -32.740
flat angles P-C4'-P energy: -18.162
tors. eta vs tors. theta energy: -48.905
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -539.689299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.689299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.912811 (E_RNA)
where:
Base-Base interactions energy: -400.407
where: short stacking energy: -157.464
Base-Backbone interact. energy: -0.153
local terms energy: -140.505222
where:
bonds (distance) C4'-P energy: -22.076
bonds (distance) P-C4' energy: -22.964
flat angles C4'-P-C4' energy: -28.265
flat angles P-C4'-P energy: -20.733
tors. eta vs tors. theta energy: -46.467
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -536.418696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.418696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.923603 (E_RNA)
where:
Base-Base interactions energy: -386.101
where: short stacking energy: -150.692
Base-Backbone interact. energy: -0.001
local terms energy: -150.821148
where:
bonds (distance) C4'-P energy: -29.063
bonds (distance) P-C4' energy: -21.022
flat angles C4'-P-C4' energy: -30.934
flat angles P-C4'-P energy: -24.934
tors. eta vs tors. theta energy: -44.868
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: 4
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -532.630640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.630640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.964327 (E_RNA)
where:
Base-Base interactions energy: -381.682
where: short stacking energy: -147.084
Base-Backbone interact. energy: -0.001
local terms energy: -151.281266
where:
bonds (distance) C4'-P energy: -26.655
bonds (distance) P-C4' energy: -23.546
flat angles C4'-P-C4' energy: -29.951
flat angles P-C4'-P energy: -24.315
tors. eta vs tors. theta energy: -46.815
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: 3
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -517.142655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.142655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.872329 (E_RNA)
where:
Base-Base interactions energy: -374.061
where: short stacking energy: -142.259
Base-Backbone interact. energy: 0.122
local terms energy: -145.859837
where:
bonds (distance) C4'-P energy: -26.623
bonds (distance) P-C4' energy: -24.348
flat angles C4'-P-C4' energy: -29.807
flat angles P-C4'-P energy: -19.476
tors. eta vs tors. theta energy: -45.606
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -506.213479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.213479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.651150 (E_RNA)
where:
Base-Base interactions energy: -377.064
where: short stacking energy: -141.621
Base-Backbone interact. energy: -0.006
local terms energy: -129.581701
where:
bonds (distance) C4'-P energy: -21.518
bonds (distance) P-C4' energy: -15.660
flat angles C4'-P-C4' energy: -29.311
flat angles P-C4'-P energy: -17.875
tors. eta vs tors. theta energy: -45.219
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -465.665342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.665342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.827486 (E_RNA)
where:
Base-Base interactions energy: -340.356
where: short stacking energy: -120.614
Base-Backbone interact. energy: -0.117
local terms energy: -125.355236
where:
bonds (distance) C4'-P energy: -16.543
bonds (distance) P-C4' energy: -24.291
flat angles C4'-P-C4' energy: -25.052
flat angles P-C4'-P energy: -19.423
tors. eta vs tors. theta energy: -40.047
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: 7
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -570.356578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.356578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.896081 (E_RNA)
where:
Base-Base interactions energy: -404.697
where: short stacking energy: -162.033
Base-Backbone interact. energy: -0.019
local terms energy: -166.180148
where:
bonds (distance) C4'-P energy: -30.858
bonds (distance) P-C4' energy: -27.273
flat angles C4'-P-C4' energy: -34.602
flat angles P-C4'-P energy: -23.406
tors. eta vs tors. theta energy: -50.041
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: 2, replica: 6
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -566.814281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.814281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.005792 (E_RNA)
where:
Base-Base interactions energy: -407.303
where: short stacking energy: -168.228
Base-Backbone interact. energy: -0.005
local terms energy: -159.698042
where:
bonds (distance) C4'-P energy: -27.440
bonds (distance) P-C4' energy: -28.870
flat angles C4'-P-C4' energy: -35.021
flat angles P-C4'-P energy: -20.122
tors. eta vs tors. theta energy: -48.244
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: 10
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -574.576902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.576902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.839631 (E_RNA)
where:
Base-Base interactions energy: -411.491
where: short stacking energy: -168.217
Base-Backbone interact. energy: -0.002
local terms energy: -164.543780
where:
bonds (distance) C4'-P energy: -25.882
bonds (distance) P-C4' energy: -30.200
flat angles C4'-P-C4' energy: -32.192
flat angles P-C4'-P energy: -25.002
tors. eta vs tors. theta energy: -51.268
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -544.923923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.923923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.930390 (E_RNA)
where:
Base-Base interactions energy: -393.940
where: short stacking energy: -154.849
Base-Backbone interact. energy: -0.243
local terms energy: -153.189364
where:
bonds (distance) C4'-P energy: -20.022
bonds (distance) P-C4' energy: -27.451
flat angles C4'-P-C4' energy: -33.501
flat angles P-C4'-P energy: -26.739
tors. eta vs tors. theta energy: -45.477
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.443 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -541.660996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.660996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.379875 (E_RNA)
where:
Base-Base interactions energy: -391.023
where: short stacking energy: -161.457
Base-Backbone interact. energy: -0.026
local terms energy: -151.330460
where:
bonds (distance) C4'-P energy: -18.202
bonds (distance) P-C4' energy: -28.005
flat angles C4'-P-C4' energy: -34.308
flat angles P-C4'-P energy: -22.663
tors. eta vs tors. theta energy: -48.153
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: 6, replica: 4
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -529.411830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.411830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.762617 (E_RNA)
where:
Base-Base interactions energy: -376.234
where: short stacking energy: -147.855
Base-Backbone interact. energy: -0.128
local terms energy: -153.400668
where:
bonds (distance) C4'-P energy: -26.341
bonds (distance) P-C4' energy: -24.735
flat angles C4'-P-C4' energy: -33.465
flat angles P-C4'-P energy: -21.923
tors. eta vs tors. theta energy: -46.936
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: 9
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -528.887292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.887292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.231404 (E_RNA)
where:
Base-Base interactions energy: -389.985
where: short stacking energy: -152.161
Base-Backbone interact. energy: -0.007
local terms energy: -139.239446
where:
bonds (distance) C4'-P energy: -22.914
bonds (distance) P-C4' energy: -19.388
flat angles C4'-P-C4' energy: -29.582
flat angles P-C4'-P energy: -19.777
tors. eta vs tors. theta energy: -47.577
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -525.678817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.678817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.022932 (E_RNA)
where:
Base-Base interactions energy: -388.917
where: short stacking energy: -146.565
Base-Backbone interact. energy: -0.069
local terms energy: -137.037333
where:
bonds (distance) C4'-P energy: -23.933
bonds (distance) P-C4' energy: -24.381
flat angles C4'-P-C4' energy: -27.455
flat angles P-C4'-P energy: -19.090
tors. eta vs tors. theta energy: -42.179
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: 3
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -503.313577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.313577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.906741 (E_RNA)
where:
Base-Base interactions energy: -371.792
where: short stacking energy: -149.597
Base-Backbone interact. energy: -0.487
local terms energy: -131.628341
where:
bonds (distance) C4'-P energy: -23.493
bonds (distance) P-C4' energy: -18.977
flat angles C4'-P-C4' energy: -24.569
flat angles P-C4'-P energy: -19.555
tors. eta vs tors. theta energy: -45.035
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: 10, replica: 2
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -439.087049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.087049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.419550 (E_RNA)
where:
Base-Base interactions energy: -321.210
where: short stacking energy: -125.667
Base-Backbone interact. energy: 0.186
local terms energy: -121.395206
where:
bonds (distance) C4'-P energy: -21.865
bonds (distance) P-C4' energy: -14.043
flat angles C4'-P-C4' energy: -29.594
flat angles P-C4'-P energy: -21.715
tors. eta vs tors. theta energy: -34.179
Dist. restrs. and SS energy: 3.333 (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: 420
Temperature: 0.900000
Total energy: -581.553800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.553800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.756323 (E_RNA)
where:
Base-Base interactions energy: -413.266
where: short stacking energy: -169.505
Base-Backbone interact. energy: -0.044
local terms energy: -169.116533
where:
bonds (distance) C4'-P energy: -26.898
bonds (distance) P-C4' energy: -31.036
flat angles C4'-P-C4' energy: -34.201
flat angles P-C4'-P energy: -25.633
tors. eta vs tors. theta energy: -51.349
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -562.547837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.547837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.666028 (E_RNA)
where:
Base-Base interactions energy: -404.563
where: short stacking energy: -161.254
Base-Backbone interact. energy: -0.001
local terms energy: -158.101271
where:
bonds (distance) C4'-P energy: -27.112
bonds (distance) P-C4' energy: -26.767
flat angles C4'-P-C4' energy: -31.004
flat angles P-C4'-P energy: -22.730
tors. eta vs tors. theta energy: -50.487
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: 3, replica: 5
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -552.207911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.207911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.471690 (E_RNA)
where:
Base-Base interactions energy: -400.142
where: short stacking energy: -157.791
Base-Backbone interact. energy: -0.054
local terms energy: -152.274904
where:
bonds (distance) C4'-P energy: -23.885
bonds (distance) P-C4' energy: -27.578
flat angles C4'-P-C4' energy: -28.969
flat angles P-C4'-P energy: -24.521
tors. eta vs tors. theta energy: -47.321
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: 4, replica: 10
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -553.934410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.934410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.295600 (E_RNA)
where:
Base-Base interactions energy: -401.270
where: short stacking energy: -161.249
Base-Backbone interact. energy: -0.010
local terms energy: -153.014947
where:
bonds (distance) C4'-P energy: -21.983
bonds (distance) P-C4' energy: -28.808
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -20.395
tors. eta vs tors. theta energy: -49.536
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: 4
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -539.057993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.057993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.577875 (E_RNA)
where:
Base-Base interactions energy: -386.988
where: short stacking energy: -152.205
Base-Backbone interact. energy: -0.023
local terms energy: -152.567672
where:
bonds (distance) C4'-P energy: -26.503
bonds (distance) P-C4' energy: -26.039
flat angles C4'-P-C4' energy: -30.689
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -47.367
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: 1
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -534.891012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.891012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.163627 (E_RNA)
where:
Base-Base interactions energy: -396.135
where: short stacking energy: -156.955
Base-Backbone interact. energy: -0.042
local terms energy: -138.985978
where:
bonds (distance) C4'-P energy: -13.373
bonds (distance) P-C4' energy: -27.895
flat angles C4'-P-C4' energy: -26.394
flat angles P-C4'-P energy: -24.917
tors. eta vs tors. theta energy: -46.407
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: 8
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -546.489188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.489188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.988926 (E_RNA)
where:
Base-Base interactions energy: -389.771
where: short stacking energy: -149.706
Base-Backbone interact. energy: -0.001
local terms energy: -157.216217
where:
bonds (distance) C4'-P energy: -30.160
bonds (distance) P-C4' energy: -34.038
flat angles C4'-P-C4' energy: -29.147
flat angles P-C4'-P energy: -18.688
tors. eta vs tors. theta energy: -45.183
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: 9
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -523.066215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.066215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.565390 (E_RNA)
where:
Base-Base interactions energy: -389.878
where: short stacking energy: -153.459
Base-Backbone interact. energy: -0.005
local terms energy: -133.682627
where:
bonds (distance) C4'-P energy: -28.283
bonds (distance) P-C4' energy: -18.712
flat angles C4'-P-C4' energy: -25.217
flat angles P-C4'-P energy: -15.322
tors. eta vs tors. theta energy: -46.149
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -503.895545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.895545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.754441 (E_RNA)
where:
Base-Base interactions energy: -370.611
where: short stacking energy: -145.051
Base-Backbone interact. energy: -0.138
local terms energy: -134.005285
where:
bonds (distance) C4'-P energy: -23.726
bonds (distance) P-C4' energy: -21.966
flat angles C4'-P-C4' energy: -22.734
flat angles P-C4'-P energy: -19.758
tors. eta vs tors. theta energy: -45.822
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -482.196204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.196204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.880262 (E_RNA)
where:
Base-Base interactions energy: -349.833
where: short stacking energy: -131.756
Base-Backbone interact. energy: 1.959
local terms energy: -136.408252
where:
bonds (distance) C4'-P energy: -26.466
bonds (distance) P-C4' energy: -22.800
flat angles C4'-P-C4' energy: -27.413
flat angles P-C4'-P energy: -17.206
tors. eta vs tors. theta energy: -42.523
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -562.274830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.274830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.478878 (E_RNA)
where:
Base-Base interactions energy: -400.603
where: short stacking energy: -159.765
Base-Backbone interact. energy: -0.291
local terms energy: -161.585645
where:
bonds (distance) C4'-P energy: -24.925
bonds (distance) P-C4' energy: -28.873
flat angles C4'-P-C4' energy: -35.100
flat angles P-C4'-P energy: -23.843
tors. eta vs tors. theta energy: -48.844
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: 5
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -559.900819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.900819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.794303 (E_RNA)
where:
Base-Base interactions energy: -402.292
where: short stacking energy: -156.959
Base-Backbone interact. energy: -0.009
local terms energy: -158.493078
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -26.706
flat angles C4'-P-C4' energy: -30.509
flat angles P-C4'-P energy: -25.773
tors. eta vs tors. theta energy: -49.017
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -557.150862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.150862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.340839 (E_RNA)
where:
Base-Base interactions energy: -395.346
where: short stacking energy: -163.206
Base-Backbone interact. energy: -0.002
local terms energy: -161.992297
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -30.763
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -25.347
tors. eta vs tors. theta energy: -47.540
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: 4
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -555.203566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.203566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.579833 (E_RNA)
where:
Base-Base interactions energy: -397.746
where: short stacking energy: -159.716
Base-Backbone interact. energy: -0.157
local terms energy: -157.891259
where:
bonds (distance) C4'-P energy: -29.485
bonds (distance) P-C4' energy: -26.947
flat angles C4'-P-C4' energy: -29.597
flat angles P-C4'-P energy: -20.379
tors. eta vs tors. theta energy: -51.483
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -538.412660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.412660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.717070 (E_RNA)
where:
Base-Base interactions energy: -390.350
where: short stacking energy: -157.082
Base-Backbone interact. energy: -0.005
local terms energy: -150.431702
where:
bonds (distance) C4'-P energy: -26.876
bonds (distance) P-C4' energy: -30.150
flat angles C4'-P-C4' energy: -26.016
flat angles P-C4'-P energy: -17.834
tors. eta vs tors. theta energy: -49.556
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -534.096234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.096234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.350079 (E_RNA)
where:
Base-Base interactions energy: -386.808
where: short stacking energy: -149.956
Base-Backbone interact. energy: -0.001
local terms energy: -147.541469
where:
bonds (distance) C4'-P energy: -23.271
bonds (distance) P-C4' energy: -27.496
flat angles C4'-P-C4' energy: -27.447
flat angles P-C4'-P energy: -21.800
tors. eta vs tors. theta energy: -47.528
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: 1
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -538.982670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.982670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.063567 (E_RNA)
where:
Base-Base interactions energy: -385.042
where: short stacking energy: -156.296
Base-Backbone interact. energy: -0.014
local terms energy: -154.007955
where:
bonds (distance) C4'-P energy: -25.822
bonds (distance) P-C4' energy: -21.680
flat angles C4'-P-C4' energy: -32.627
flat angles P-C4'-P energy: -24.649
tors. eta vs tors. theta energy: -49.230
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: 8, replica: 3
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -494.840981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.840981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.235610 (E_RNA)
where:
Base-Base interactions energy: -354.950
where: short stacking energy: -136.608
Base-Backbone interact. energy: -0.094
local terms energy: -140.739732
where:
bonds (distance) C4'-P energy: -24.677
bonds (distance) P-C4' energy: -27.448
flat angles C4'-P-C4' energy: -24.133
flat angles P-C4'-P energy: -24.224
tors. eta vs tors. theta energy: -40.258
Dist. restrs. and SS energy: 0.395 (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: 9
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -503.462933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.462933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.305170 (E_RNA)
where:
Base-Base interactions energy: -370.567
where: short stacking energy: -147.027
Base-Backbone interact. energy: 0.952
local terms energy: -134.689864
where:
bonds (distance) C4'-P energy: -23.382
bonds (distance) P-C4' energy: -18.222
flat angles C4'-P-C4' energy: -29.205
flat angles P-C4'-P energy: -18.159
tors. eta vs tors. theta energy: -45.721
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -476.380215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.380215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.017621 (E_RNA)
where:
Base-Base interactions energy: -355.061
where: short stacking energy: -128.659
Base-Backbone interact. energy: -0.098
local terms energy: -124.007169
where:
bonds (distance) C4'-P energy: -26.312
bonds (distance) P-C4' energy: -24.433
flat angles C4'-P-C4' energy: -16.726
flat angles P-C4'-P energy: -16.934
tors. eta vs tors. theta energy: -39.602
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -567.190393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.190393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.714498 (E_RNA)
where:
Base-Base interactions energy: -405.407
where: short stacking energy: -164.235
Base-Backbone interact. energy: -0.001
local terms energy: -162.306644
where:
bonds (distance) C4'-P energy: -25.970
bonds (distance) P-C4' energy: -30.326
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -24.850
tors. eta vs tors. theta energy: -48.547
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -551.034484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.034484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.659462 (E_RNA)
where:
Base-Base interactions energy: -394.024
where: short stacking energy: -149.754
Base-Backbone interact. energy: 0.294
local terms energy: -159.452066
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -32.900
flat angles C4'-P-C4' energy: -31.546
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -44.434
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -563.670397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.670397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.760290 (E_RNA)
where:
Base-Base interactions energy: -395.335
where: short stacking energy: -160.237
Base-Backbone interact. energy: -0.002
local terms energy: -168.423858
where:
bonds (distance) C4'-P energy: -29.265
bonds (distance) P-C4' energy: -32.190
flat angles C4'-P-C4' energy: -35.203
flat angles P-C4'-P energy: -22.351
tors. eta vs tors. theta energy: -49.415
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: 4
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -539.850291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.850291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.337019 (E_RNA)
where:
Base-Base interactions energy: -390.837
where: short stacking energy: -157.273
Base-Backbone interact. energy: 0.030
local terms energy: -149.530431
where:
bonds (distance) C4'-P energy: -20.738
bonds (distance) P-C4' energy: -28.824
flat angles C4'-P-C4' energy: -29.902
flat angles P-C4'-P energy: -23.370
tors. eta vs tors. theta energy: -46.697
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: 5, replica: 10
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -550.662469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.662469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.765480 (E_RNA)
where:
Base-Base interactions energy: -392.540
where: short stacking energy: -159.811
Base-Backbone interact. energy: -0.446
local terms energy: -158.779097
where:
bonds (distance) C4'-P energy: -28.023
bonds (distance) P-C4' energy: -28.175
flat angles C4'-P-C4' energy: -33.497
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -48.511
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -540.382365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.382365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.565982 (E_RNA)
where:
Base-Base interactions energy: -390.926
where: short stacking energy: -154.889
Base-Backbone interact. energy: -0.060
local terms energy: -149.579894
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -29.005
flat angles C4'-P-C4' energy: -27.263
flat angles P-C4'-P energy: -23.729
tors. eta vs tors. theta energy: -44.733
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: 1
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -533.940072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.940072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.294995 (E_RNA)
where:
Base-Base interactions energy: -388.466
where: short stacking energy: -153.626
Base-Backbone interact. energy: -0.007
local terms energy: -145.821833
where:
bonds (distance) C4'-P energy: -23.821
bonds (distance) P-C4' energy: -26.034
flat angles C4'-P-C4' energy: -28.560
flat angles P-C4'-P energy: -21.738
tors. eta vs tors. theta energy: -45.669
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: 422
Temperature: 1.250000
Total energy: -501.266687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.266687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.855203 (E_RNA)
where:
Base-Base interactions energy: -372.472
where: short stacking energy: -148.890
Base-Backbone interact. energy: -0.214
local terms energy: -129.169300
where:
bonds (distance) C4'-P energy: -26.199
bonds (distance) P-C4' energy: -19.725
flat angles C4'-P-C4' energy: -22.844
flat angles P-C4'-P energy: -16.051
tors. eta vs tors. theta energy: -44.351
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -494.371986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.371986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.652158 (E_RNA)
where:
Base-Base interactions energy: -367.678
where: short stacking energy: -141.869
Base-Backbone interact. energy: -0.112
local terms energy: -126.966947
where:
bonds (distance) C4'-P energy: -16.419
bonds (distance) P-C4' energy: -27.970
flat angles C4'-P-C4' energy: -24.058
flat angles P-C4'-P energy: -15.219
tors. eta vs tors. theta energy: -43.301
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -475.788613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.788613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.578135 (E_RNA)
where:
Base-Base interactions energy: -355.419
where: short stacking energy: -138.626
Base-Backbone interact. energy: -0.896
local terms energy: -123.471941
where:
bonds (distance) C4'-P energy: -19.360
bonds (distance) P-C4' energy: -16.602
flat angles C4'-P-C4' energy: -31.296
flat angles P-C4'-P energy: -16.342
tors. eta vs tors. theta energy: -39.871
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.209 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -568.525913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.525913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.760035 (E_RNA)
where:
Base-Base interactions energy: -402.074
where: short stacking energy: -166.346
Base-Backbone interact. energy: -0.005
local terms energy: -166.681740
where:
bonds (distance) C4'-P energy: -28.771
bonds (distance) P-C4' energy: -30.049
flat angles C4'-P-C4' energy: -30.249
flat angles P-C4'-P energy: -26.476
tors. eta vs tors. theta energy: -51.136
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: 2, replica: 6
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -571.446553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.446553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.839371 (E_RNA)
where:
Base-Base interactions energy: -401.791
where: short stacking energy: -158.093
Base-Backbone interact. energy: -0.006
local terms energy: -170.041613
where:
bonds (distance) C4'-P energy: -30.036
bonds (distance) P-C4' energy: -31.687
flat angles C4'-P-C4' energy: -32.472
flat angles P-C4'-P energy: -25.427
tors. eta vs tors. theta energy: -50.420
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: 3, replica: 5
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -544.666329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.666329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.154053 (E_RNA)
where:
Base-Base interactions energy: -394.626
where: short stacking energy: -154.227
Base-Backbone interact. energy: -0.570
local terms energy: -149.957851
where:
bonds (distance) C4'-P energy: -27.888
bonds (distance) P-C4' energy: -22.886
flat angles C4'-P-C4' energy: -28.935
flat angles P-C4'-P energy: -26.669
tors. eta vs tors. theta energy: -43.580
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -554.680137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.680137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.056293 (E_RNA)
where:
Base-Base interactions energy: -401.837
where: short stacking energy: -158.225
Base-Backbone interact. energy: -0.004
local terms energy: -153.307309
where:
bonds (distance) C4'-P energy: -27.653
bonds (distance) P-C4' energy: -24.814
flat angles C4'-P-C4' energy: -32.702
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -47.714
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -545.722195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.722195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.118323 (E_RNA)
where:
Base-Base interactions energy: -391.436
where: short stacking energy: -156.071
Base-Backbone interact. energy: -0.745
local terms energy: -155.012542
where:
bonds (distance) C4'-P energy: -26.908
bonds (distance) P-C4' energy: -30.686
flat angles C4'-P-C4' energy: -29.398
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -45.581
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -540.343486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.343486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.457983 (E_RNA)
where:
Base-Base interactions energy: -392.024
where: short stacking energy: -159.088
Base-Backbone interact. energy: -0.246
local terms energy: -148.187695
where:
bonds (distance) C4'-P energy: -21.006
bonds (distance) P-C4' energy: -30.612
flat angles C4'-P-C4' energy: -29.917
flat angles P-C4'-P energy: -21.787
tors. eta vs tors. theta energy: -44.865
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: 7, replica: 8
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -538.721798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.721798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.313145 (E_RNA)
where:
Base-Base interactions energy: -390.463
where: short stacking energy: -153.087
Base-Backbone interact. energy: -0.042
local terms energy: -148.807785
where:
bonds (distance) C4'-P energy: -23.249
bonds (distance) P-C4' energy: -25.138
flat angles C4'-P-C4' energy: -31.772
flat angles P-C4'-P energy: -21.098
tors. eta vs tors. theta energy: -47.551
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -501.025192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.025192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.464509 (E_RNA)
where:
Base-Base interactions energy: -366.823
where: short stacking energy: -141.038
Base-Backbone interact. energy: -0.713
local terms energy: -133.927997
where:
bonds (distance) C4'-P energy: -22.772
bonds (distance) P-C4' energy: -24.771
flat angles C4'-P-C4' energy: -26.861
flat angles P-C4'-P energy: -18.621
tors. eta vs tors. theta energy: -40.903
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -490.440448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.440448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.900522 (E_RNA)
where:
Base-Base interactions energy: -360.453
where: short stacking energy: -138.705
Base-Backbone interact. energy: -1.400
local terms energy: -129.048094
where:
bonds (distance) C4'-P energy: -13.807
bonds (distance) P-C4' energy: -27.833
flat angles C4'-P-C4' energy: -28.915
flat angles P-C4'-P energy: -16.381
tors. eta vs tors. theta energy: -42.112
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: 423
Temperature: 1.350000
Total energy: -484.971771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.971771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.040207 (E_RNA)
where:
Base-Base interactions energy: -354.883
where: short stacking energy: -139.696
Base-Backbone interact. energy: -0.120
local terms energy: -131.683012
where:
bonds (distance) C4'-P energy: -13.348
bonds (distance) P-C4' energy: -28.849
flat angles C4'-P-C4' energy: -27.757
flat angles P-C4'-P energy: -17.991
tors. eta vs tors. theta energy: -43.738
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -575.024915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.024915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.212325 (E_RNA)
where:
Base-Base interactions energy: -405.976
where: short stacking energy: -162.876
Base-Backbone interact. energy: -0.156
local terms energy: -169.079824
where:
bonds (distance) C4'-P energy: -31.060
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -33.441
flat angles P-C4'-P energy: -27.469
tors. eta vs tors. theta energy: -49.674
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -555.813362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.813362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.977862 (E_RNA)
where:
Base-Base interactions energy: -403.976
where: short stacking energy: -159.111
Base-Backbone interact. energy: -0.035
local terms energy: -151.966911
where:
bonds (distance) C4'-P energy: -23.420
bonds (distance) P-C4' energy: -30.723
flat angles C4'-P-C4' energy: -28.418
flat angles P-C4'-P energy: -21.191
tors. eta vs tors. theta energy: -48.215
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -549.931841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.931841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.273232 (E_RNA)
where:
Base-Base interactions energy: -409.477
where: short stacking energy: -163.901
Base-Backbone interact. energy: -0.169
local terms energy: -140.627880
where:
bonds (distance) C4'-P energy: -18.931
bonds (distance) P-C4' energy: -26.966
flat angles C4'-P-C4' energy: -27.042
flat angles P-C4'-P energy: -19.938
tors. eta vs tors. theta energy: -47.751
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: 424
Temperature: 1.050000
Total energy: -557.986982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.986982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.570698 (E_RNA)
where:
Base-Base interactions energy: -401.592
where: short stacking energy: -160.107
Base-Backbone interact. energy: -0.003
local terms energy: -156.974995
where:
bonds (distance) C4'-P energy: -27.592
bonds (distance) P-C4' energy: -28.227
flat angles C4'-P-C4' energy: -31.898
flat angles P-C4'-P energy: -21.513
tors. eta vs tors. theta energy: -47.746
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -530.250939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.250939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.717504 (E_RNA)
where:
Base-Base interactions energy: -383.988
where: short stacking energy: -155.355
Base-Backbone interact. energy: -0.029
local terms energy: -146.701054
where:
bonds (distance) C4'-P energy: -18.761
bonds (distance) P-C4' energy: -28.499
flat angles C4'-P-C4' energy: -30.523
flat angles P-C4'-P energy: -21.226
tors. eta vs tors. theta energy: -47.691
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -551.028221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.028221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.442437 (E_RNA)
where:
Base-Base interactions energy: -394.239
where: short stacking energy: -159.428
Base-Backbone interact. energy: -0.052
local terms energy: -157.235254
where:
bonds (distance) C4'-P energy: -26.998
bonds (distance) P-C4' energy: -27.983
flat angles C4'-P-C4' energy: -29.560
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -48.866
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -531.728659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.728659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.973856 (E_RNA)
where:
Base-Base interactions energy: -387.172
where: short stacking energy: -151.131
Base-Backbone interact. energy: -0.059
local terms energy: -145.742306
where:
bonds (distance) C4'-P energy: -28.205
bonds (distance) P-C4' energy: -21.306
flat angles C4'-P-C4' energy: -28.281
flat angles P-C4'-P energy: -19.355
tors. eta vs tors. theta energy: -48.596
Dist. restrs. and SS energy: 1.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -489.805554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.805554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.257923 (E_RNA)
where:
Base-Base interactions energy: -368.597
where: short stacking energy: -146.044
Base-Backbone interact. energy: -0.102
local terms energy: -121.558555
where:
bonds (distance) C4'-P energy: -19.760
bonds (distance) P-C4' energy: -18.170
flat angles C4'-P-C4' energy: -25.482
flat angles P-C4'-P energy: -17.600
tors. eta vs tors. theta energy: -40.547
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: 9
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -499.454185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.454185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.812862 (E_RNA)
where:
Base-Base interactions energy: -352.015
where: short stacking energy: -129.180
Base-Backbone interact. energy: -0.733
local terms energy: -147.064641
where:
bonds (distance) C4'-P energy: -23.170
bonds (distance) P-C4' energy: -26.377
flat angles C4'-P-C4' energy: -33.525
flat angles P-C4'-P energy: -21.156
tors. eta vs tors. theta energy: -42.837
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: 10, replica: 2
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -488.770867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.770867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.609816 (E_RNA)
where:
Base-Base interactions energy: -361.714
where: short stacking energy: -138.272
Base-Backbone interact. energy: -0.004
local terms energy: -128.390058
where:
bonds (distance) C4'-P energy: -14.672
bonds (distance) P-C4' energy: -22.445
flat angles C4'-P-C4' energy: -24.031
flat angles P-C4'-P energy: -19.991
tors. eta vs tors. theta energy: -47.250
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -587.310984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.310984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.415812 (E_RNA)
where:
Base-Base interactions energy: -412.651
where: short stacking energy: -166.739
Base-Backbone interact. energy: -0.002
local terms energy: -174.763667
where:
bonds (distance) C4'-P energy: -29.979
bonds (distance) P-C4' energy: -32.176
flat angles C4'-P-C4' energy: -33.061
flat angles P-C4'-P energy: -28.122
tors. eta vs tors. theta energy: -51.426
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: 425
Temperature: 0.950000
Total energy: -562.701654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.701654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.137902 (E_RNA)
where:
Base-Base interactions energy: -407.266
where: short stacking energy: -163.649
Base-Backbone interact. energy: -0.232
local terms energy: -155.640424
where:
bonds (distance) C4'-P energy: -26.472
bonds (distance) P-C4' energy: -27.672
flat angles C4'-P-C4' energy: -30.879
flat angles P-C4'-P energy: -22.720
tors. eta vs tors. theta energy: -47.898
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -550.074017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.074017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.446558 (E_RNA)
where:
Base-Base interactions energy: -393.436
where: short stacking energy: -156.213
Base-Backbone interact. energy: -0.000
local terms energy: -157.010318
where:
bonds (distance) C4'-P energy: -26.812
bonds (distance) P-C4' energy: -26.421
flat angles C4'-P-C4' energy: -29.745
flat angles P-C4'-P energy: -25.102
tors. eta vs tors. theta energy: -48.931
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: 4
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -549.391006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.391006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.875687 (E_RNA)
where:
Base-Base interactions energy: -389.470
where: short stacking energy: -150.650
Base-Backbone interact. energy: -0.001
local terms energy: -160.404626
where:
bonds (distance) C4'-P energy: -30.138
bonds (distance) P-C4' energy: -29.198
flat angles C4'-P-C4' energy: -32.222
flat angles P-C4'-P energy: -22.400
tors. eta vs tors. theta energy: -46.447
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -541.176017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.176017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.956382 (E_RNA)
where:
Base-Base interactions energy: -397.848
where: short stacking energy: -155.675
Base-Backbone interact. energy: -0.025
local terms energy: -144.227340
where:
bonds (distance) C4'-P energy: -28.454
bonds (distance) P-C4' energy: -17.650
flat angles C4'-P-C4' energy: -34.302
flat angles P-C4'-P energy: -14.900
tors. eta vs tors. theta energy: -48.921
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -535.071697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.071697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.447459 (E_RNA)
where:
Base-Base interactions energy: -389.460
where: short stacking energy: -153.876
Base-Backbone interact. energy: -0.100
local terms energy: -145.887559
where:
bonds (distance) C4'-P energy: -22.489
bonds (distance) P-C4' energy: -26.077
flat angles C4'-P-C4' energy: -31.454
flat angles P-C4'-P energy: -23.364
tors. eta vs tors. theta energy: -42.504
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -535.870538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.870538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.452907 (E_RNA)
where:
Base-Base interactions energy: -378.665
where: short stacking energy: -153.665
Base-Backbone interact. energy: -0.001
local terms energy: -158.775117
where:
bonds (distance) C4'-P energy: -27.340
bonds (distance) P-C4' energy: -26.117
flat angles C4'-P-C4' energy: -31.472
flat angles P-C4'-P energy: -26.041
tors. eta vs tors. theta energy: -47.805
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -518.009554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.009554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.121550 (E_RNA)
where:
Base-Base interactions energy: -382.180
where: short stacking energy: -150.643
Base-Backbone interact. energy: -0.002
local terms energy: -135.939595
where:
bonds (distance) C4'-P energy: -15.544
bonds (distance) P-C4' energy: -24.116
flat angles C4'-P-C4' energy: -29.698
flat angles P-C4'-P energy: -20.220
tors. eta vs tors. theta energy: -46.361
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: 3
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -492.413006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.413006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.201997 (E_RNA)
where:
Base-Base interactions energy: -372.931
where: short stacking energy: -142.538
Base-Backbone interact. energy: -0.008
local terms energy: -120.263484
where:
bonds (distance) C4'-P energy: -16.412
bonds (distance) P-C4' energy: -10.597
flat angles C4'-P-C4' energy: -31.417
flat angles P-C4'-P energy: -20.476
tors. eta vs tors. theta energy: -41.361
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -504.573824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.573824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.130381 (E_RNA)
where:
Base-Base interactions energy: -369.533
where: short stacking energy: -143.089
Base-Backbone interact. energy: -0.699
local terms energy: -136.743310
where:
bonds (distance) C4'-P energy: -26.528
bonds (distance) P-C4' energy: -24.243
flat angles C4'-P-C4' energy: -25.953
flat angles P-C4'-P energy: -15.126
tors. eta vs tors. theta energy: -44.893
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -562.275611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.275611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.474421 (E_RNA)
where:
Base-Base interactions energy: -407.444
where: short stacking energy: -165.269
Base-Backbone interact. energy: 0.170
local terms energy: -155.200864
where:
bonds (distance) C4'-P energy: -19.836
bonds (distance) P-C4' energy: -30.094
flat angles C4'-P-C4' energy: -34.721
flat angles P-C4'-P energy: -22.881
tors. eta vs tors. theta energy: -47.668
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: 6
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -571.091064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.091064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.454309 (E_RNA)
where:
Base-Base interactions energy: -400.801
where: short stacking energy: -159.247
Base-Backbone interact. energy: -0.238
local terms energy: -170.414615
where:
bonds (distance) C4'-P energy: -30.597
bonds (distance) P-C4' energy: -30.060
flat angles C4'-P-C4' energy: -36.068
flat angles P-C4'-P energy: -25.981
tors. eta vs tors. theta energy: -47.708
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -548.847927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.847927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.300783 (E_RNA)
where:
Base-Base interactions energy: -397.318
where: short stacking energy: -157.597
Base-Backbone interact. energy: -0.002
local terms energy: -151.981427
where:
bonds (distance) C4'-P energy: -23.869
bonds (distance) P-C4' energy: -25.709
flat angles C4'-P-C4' energy: -31.771
flat angles P-C4'-P energy: -22.524
tors. eta vs tors. theta energy: -48.109
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: 4, replica: 4
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -550.749654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.749654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.990785 (E_RNA)
where:
Base-Base interactions energy: -393.148
where: short stacking energy: -150.196
Base-Backbone interact. energy: -0.246
local terms energy: -157.734103
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -24.293
flat angles C4'-P-C4' energy: -35.146
flat angles P-C4'-P energy: -26.788
tors. eta vs tors. theta energy: -44.527
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -534.320301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.320301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.579422 (E_RNA)
where:
Base-Base interactions energy: -383.482
where: short stacking energy: -150.177
Base-Backbone interact. energy: -0.011
local terms energy: -154.439087
where:
bonds (distance) C4'-P energy: -28.102
bonds (distance) P-C4' energy: -26.533
flat angles C4'-P-C4' energy: -32.196
flat angles P-C4'-P energy: -21.634
tors. eta vs tors. theta energy: -45.975
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.352 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -537.225898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.225898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.541942 (E_RNA)
where:
Base-Base interactions energy: -384.072
where: short stacking energy: -151.478
Base-Backbone interact. energy: -0.044
local terms energy: -153.425473
where:
bonds (distance) C4'-P energy: -25.682
bonds (distance) P-C4' energy: -30.590
flat angles C4'-P-C4' energy: -28.463
flat angles P-C4'-P energy: -24.795
tors. eta vs tors. theta energy: -43.895
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -532.398052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.398052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.853807 (E_RNA)
where:
Base-Base interactions energy: -382.904
where: short stacking energy: -151.230
Base-Backbone interact. energy: -0.001
local terms energy: -150.844024
where:
bonds (distance) C4'-P energy: -22.140
bonds (distance) P-C4' energy: -29.798
flat angles C4'-P-C4' energy: -31.552
flat angles P-C4'-P energy: -21.562
tors. eta vs tors. theta energy: -45.793
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -530.262242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.262242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.904169 (E_RNA)
where:
Base-Base interactions energy: -379.508
where: short stacking energy: -148.996
Base-Backbone interact. energy: 0.082
local terms energy: -151.478095
where:
bonds (distance) C4'-P energy: -25.516
bonds (distance) P-C4' energy: -26.898
flat angles C4'-P-C4' energy: -33.014
flat angles P-C4'-P energy: -21.983
tors. eta vs tors. theta energy: -44.067
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -508.420357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.420357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.281193 (E_RNA)
where:
Base-Base interactions energy: -360.630
where: short stacking energy: -133.385
Base-Backbone interact. energy: -0.403
local terms energy: -148.605548
where:
bonds (distance) C4'-P energy: -29.865
bonds (distance) P-C4' energy: -23.173
flat angles C4'-P-C4' energy: -33.608
flat angles P-C4'-P energy: -19.899
tors. eta vs tors. theta energy: -42.060
Dist. restrs. and SS energy: 0.861 (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: 3
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -489.129972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.129972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.585181 (E_RNA)
where:
Base-Base interactions energy: -360.175
where: short stacking energy: -131.895
Base-Backbone interact. energy: -0.971
local terms energy: -128.438917
where:
bonds (distance) C4'-P energy: -15.549
bonds (distance) P-C4' energy: -23.003
flat angles C4'-P-C4' energy: -28.692
flat angles P-C4'-P energy: -19.548
tors. eta vs tors. theta energy: -41.647
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: 1, replica: 5
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -570.864537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.864537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.021227 (E_RNA)
where:
Base-Base interactions energy: -414.535
where: short stacking energy: -168.237
Base-Backbone interact. energy: -0.001
local terms energy: -156.687218
where:
bonds (distance) C4'-P energy: -30.393
bonds (distance) P-C4' energy: -21.680
flat angles C4'-P-C4' energy: -34.933
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -46.503
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -564.731300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.731300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.039421 (E_RNA)
where:
Base-Base interactions energy: -403.094
where: short stacking energy: -160.600
Base-Backbone interact. energy: -0.004
local terms energy: -161.940847
where:
bonds (distance) C4'-P energy: -34.116
bonds (distance) P-C4' energy: -24.564
flat angles C4'-P-C4' energy: -30.642
flat angles P-C4'-P energy: -22.891
tors. eta vs tors. theta energy: -49.728
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: 427
Temperature: 1.000000
Total energy: -559.201126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.201126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.305226 (E_RNA)
where:
Base-Base interactions energy: -406.115
where: short stacking energy: -163.570
Base-Backbone interact. energy: -0.049
local terms energy: -153.141155
where:
bonds (distance) C4'-P energy: -25.594
bonds (distance) P-C4' energy: -28.135
flat angles C4'-P-C4' energy: -29.613
flat angles P-C4'-P energy: -20.962
tors. eta vs tors. theta energy: -48.837
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: 4, replica: 4
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -554.599695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.599695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.860746 (E_RNA)
where:
Base-Base interactions energy: -397.370
where: short stacking energy: -156.461
Base-Backbone interact. energy: -0.069
local terms energy: -157.421035
where:
bonds (distance) C4'-P energy: -28.975
bonds (distance) P-C4' energy: -27.054
flat angles C4'-P-C4' energy: -27.927
flat angles P-C4'-P energy: -21.983
tors. eta vs tors. theta energy: -51.482
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: 10
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -545.289316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.289316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.615459 (E_RNA)
where:
Base-Base interactions energy: -393.795
where: short stacking energy: -158.056
Base-Backbone interact. energy: -0.173
local terms energy: -151.647103
where:
bonds (distance) C4'-P energy: -21.829
bonds (distance) P-C4' energy: -30.062
flat angles C4'-P-C4' energy: -31.464
flat angles P-C4'-P energy: -20.191
tors. eta vs tors. theta energy: -48.100
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -539.921779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.921779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.099698 (E_RNA)
where:
Base-Base interactions energy: -385.205
where: short stacking energy: -154.018
Base-Backbone interact. energy: -0.015
local terms energy: -155.168013
where:
bonds (distance) C4'-P energy: -28.947
bonds (distance) P-C4' energy: -31.281
flat angles C4'-P-C4' energy: -27.980
flat angles P-C4'-P energy: -20.672
tors. eta vs tors. theta energy: -46.288
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -534.068266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.068266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.571042 (E_RNA)
where:
Base-Base interactions energy: -394.993
where: short stacking energy: -151.276
Base-Backbone interact. energy: -0.001
local terms energy: -139.576912
where:
bonds (distance) C4'-P energy: -24.701
bonds (distance) P-C4' energy: -14.567
flat angles C4'-P-C4' energy: -31.228
flat angles P-C4'-P energy: -19.583
tors. eta vs tors. theta energy: -49.498
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -520.634447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.634447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.046727 (E_RNA)
where:
Base-Base interactions energy: -380.428
where: short stacking energy: -150.972
Base-Backbone interact. energy: -0.141
local terms energy: -140.478266
where:
bonds (distance) C4'-P energy: -24.913
bonds (distance) P-C4' energy: -28.231
flat angles C4'-P-C4' energy: -22.828
flat angles P-C4'-P energy: -20.070
tors. eta vs tors. theta energy: -44.437
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: 9, replica: 2
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -505.414005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.414005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.295064 (E_RNA)
where:
Base-Base interactions energy: -366.602
where: short stacking energy: -140.801
Base-Backbone interact. energy: -0.317
local terms energy: -139.558410
where:
bonds (distance) C4'-P energy: -26.039
bonds (distance) P-C4' energy: -24.634
flat angles C4'-P-C4' energy: -28.150
flat angles P-C4'-P energy: -17.526
tors. eta vs tors. theta energy: -43.210
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -464.844908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.844908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.600963 (E_RNA)
where:
Base-Base interactions energy: -347.108
where: short stacking energy: -121.625
Base-Backbone interact. energy: 2.114
local terms energy: -120.607196
where:
bonds (distance) C4'-P energy: -17.748
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -12.649
flat angles P-C4'-P energy: -24.548
tors. eta vs tors. theta energy: -36.389
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -569.239544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.239544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.592706 (E_RNA)
where:
Base-Base interactions energy: -412.878
where: short stacking energy: -161.708
Base-Backbone interact. energy: -0.198
local terms energy: -156.516406
where:
bonds (distance) C4'-P energy: -27.162
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -30.069
flat angles P-C4'-P energy: -19.233
tors. eta vs tors. theta energy: -50.992
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -575.553724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.553724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.612775 (E_RNA)
where:
Base-Base interactions energy: -414.520
where: short stacking energy: -164.461
Base-Backbone interact. energy: -0.080
local terms energy: -161.012786
where:
bonds (distance) C4'-P energy: -28.110
bonds (distance) P-C4' energy: -25.367
flat angles C4'-P-C4' energy: -32.422
flat angles P-C4'-P energy: -23.281
tors. eta vs tors. theta energy: -51.832
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: 3, replica: 4
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -556.956320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.956320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.943360 (E_RNA)
where:
Base-Base interactions energy: -403.131
where: short stacking energy: -163.550
Base-Backbone interact. energy: -0.006
local terms energy: -154.806283
where:
bonds (distance) C4'-P energy: -27.301
bonds (distance) P-C4' energy: -26.804
flat angles C4'-P-C4' energy: -28.285
flat angles P-C4'-P energy: -23.507
tors. eta vs tors. theta energy: -48.910
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -557.111862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.111862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.557206 (E_RNA)
where:
Base-Base interactions energy: -402.494
where: short stacking energy: -166.272
Base-Backbone interact. energy: -0.055
local terms energy: -155.007464
where:
bonds (distance) C4'-P energy: -26.931
bonds (distance) P-C4' energy: -24.945
flat angles C4'-P-C4' energy: -27.286
flat angles P-C4'-P energy: -25.429
tors. eta vs tors. theta energy: -50.418
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: 428
Temperature: 1.100000
Total energy: -539.670291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.670291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.034008 (E_RNA)
where:
Base-Base interactions energy: -400.216
where: short stacking energy: -154.405
Base-Backbone interact. energy: -0.004
local terms energy: -141.903532
where:
bonds (distance) C4'-P energy: -22.543
bonds (distance) P-C4' energy: -22.494
flat angles C4'-P-C4' energy: -29.419
flat angles P-C4'-P energy: -20.447
tors. eta vs tors. theta energy: -47.000
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -539.254345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.254345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.653864 (E_RNA)
where:
Base-Base interactions energy: -390.073
where: short stacking energy: -155.332
Base-Backbone interact. energy: -0.126
local terms energy: -151.886542
where:
bonds (distance) C4'-P energy: -21.440
bonds (distance) P-C4' energy: -29.491
flat angles C4'-P-C4' energy: -28.823
flat angles P-C4'-P energy: -22.586
tors. eta vs tors. theta energy: -49.547
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -522.790769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.790769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.137264 (E_RNA)
where:
Base-Base interactions energy: -385.948
where: short stacking energy: -142.148
Base-Backbone interact. energy: -0.168
local terms energy: -138.352970
where:
bonds (distance) C4'-P energy: -15.347
bonds (distance) P-C4' energy: -29.394
flat angles C4'-P-C4' energy: -32.132
flat angles P-C4'-P energy: -16.790
tors. eta vs tors. theta energy: -44.690
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -523.229283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.229283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.616090 (E_RNA)
where:
Base-Base interactions energy: -375.869
where: short stacking energy: -152.284
Base-Backbone interact. energy: -0.158
local terms energy: -147.589027
where:
bonds (distance) C4'-P energy: -25.241
bonds (distance) P-C4' energy: -18.071
flat angles C4'-P-C4' energy: -30.143
flat angles P-C4'-P energy: -24.018
tors. eta vs tors. theta energy: -50.116
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: 2
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -504.109527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.109527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.482738 (E_RNA)
where:
Base-Base interactions energy: -378.451
where: short stacking energy: -144.808
Base-Backbone interact. energy: -0.009
local terms energy: -126.023526
where:
bonds (distance) C4'-P energy: -22.603
bonds (distance) P-C4' energy: -12.401
flat angles C4'-P-C4' energy: -26.542
flat angles P-C4'-P energy: -20.485
tors. eta vs tors. theta energy: -43.992
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: 3
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -504.661997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.661997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.269576 (E_RNA)
where:
Base-Base interactions energy: -361.816
where: short stacking energy: -146.799
Base-Backbone interact. energy: -0.009
local terms energy: -145.069753
where:
bonds (distance) C4'-P energy: -28.292
bonds (distance) P-C4' energy: -24.492
flat angles C4'-P-C4' energy: -32.761
flat angles P-C4'-P energy: -16.030
tors. eta vs tors. theta energy: -43.496
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -587.985333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.985333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.157559 (E_RNA)
where:
Base-Base interactions energy: -416.872
where: short stacking energy: -161.866
Base-Backbone interact. energy: -0.006
local terms energy: -171.279490
where:
bonds (distance) C4'-P energy: -32.294
bonds (distance) P-C4' energy: -32.149
flat angles C4'-P-C4' energy: -35.916
flat angles P-C4'-P energy: -21.328
tors. eta vs tors. theta energy: -49.593
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: 5
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -565.541719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.541719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.690191 (E_RNA)
where:
Base-Base interactions energy: -402.366
where: short stacking energy: -161.401
Base-Backbone interact. energy: -0.110
local terms energy: -164.396171
where:
bonds (distance) C4'-P energy: -27.242
bonds (distance) P-C4' energy: -32.646
flat angles C4'-P-C4' energy: -28.450
flat angles P-C4'-P energy: -25.087
tors. eta vs tors. theta energy: -50.971
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -553.469830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.469830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.990810 (E_RNA)
where:
Base-Base interactions energy: -400.053
where: short stacking energy: -159.296
Base-Backbone interact. energy: -0.003
local terms energy: -156.176886
where:
bonds (distance) C4'-P energy: -25.765
bonds (distance) P-C4' energy: -29.229
flat angles C4'-P-C4' energy: -32.771
flat angles P-C4'-P energy: -19.912
tors. eta vs tors. theta energy: -48.500
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -562.628262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.628262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.092839 (E_RNA)
where:
Base-Base interactions energy: -405.933
where: short stacking energy: -161.356
Base-Backbone interact. energy: -0.042
local terms energy: -157.118224
where:
bonds (distance) C4'-P energy: -26.654
bonds (distance) P-C4' energy: -27.128
flat angles C4'-P-C4' energy: -31.347
flat angles P-C4'-P energy: -25.108
tors. eta vs tors. theta energy: -46.881
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -537.568330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.568330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.887303 (E_RNA)
where:
Base-Base interactions energy: -386.479
where: short stacking energy: -152.525
Base-Backbone interact. energy: -0.007
local terms energy: -151.401616
where:
bonds (distance) C4'-P energy: -21.480
bonds (distance) P-C4' energy: -31.403
flat angles C4'-P-C4' energy: -29.694
flat angles P-C4'-P energy: -20.314
tors. eta vs tors. theta energy: -48.511
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -531.932359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.932359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.222658 (E_RNA)
where:
Base-Base interactions energy: -381.504
where: short stacking energy: -152.238
Base-Backbone interact. energy: -0.002
local terms energy: -150.993203
where:
bonds (distance) C4'-P energy: -24.918
bonds (distance) P-C4' energy: -28.134
flat angles C4'-P-C4' energy: -26.837
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -48.158
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -517.881818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.881818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.977409 (E_RNA)
where:
Base-Base interactions energy: -364.257
where: short stacking energy: -140.368
Base-Backbone interact. energy: -0.183
local terms energy: -153.680317
where:
bonds (distance) C4'-P energy: -26.395
bonds (distance) P-C4' energy: -27.047
flat angles C4'-P-C4' energy: -31.614
flat angles P-C4'-P energy: -22.029
tors. eta vs tors. theta energy: -46.595
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -522.372696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.372696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.245335 (E_RNA)
where:
Base-Base interactions energy: -378.152
where: short stacking energy: -147.657
Base-Backbone interact. energy: -0.558
local terms energy: -144.535286
where:
bonds (distance) C4'-P energy: -26.621
bonds (distance) P-C4' energy: -23.434
flat angles C4'-P-C4' energy: -32.093
flat angles P-C4'-P energy: -22.962
tors. eta vs tors. theta energy: -39.425
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -511.803216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.803216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.136973 (E_RNA)
where:
Base-Base interactions energy: -380.385
where: short stacking energy: -138.160
Base-Backbone interact. energy: -0.050
local terms energy: -131.701762
where:
bonds (distance) C4'-P energy: -10.271
bonds (distance) P-C4' energy: -28.231
flat angles C4'-P-C4' energy: -27.301
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -44.082
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: 3
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -495.185127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.185127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.388236 (E_RNA)
where:
Base-Base interactions energy: -370.302
where: short stacking energy: -146.334
Base-Backbone interact. energy: -0.097
local terms energy: -124.989005
where:
bonds (distance) C4'-P energy: -20.045
bonds (distance) P-C4' energy: -21.897
flat angles C4'-P-C4' energy: -24.843
flat angles P-C4'-P energy: -15.557
tors. eta vs tors. theta energy: -42.647
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: 1, replica: 6
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -565.479200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.479200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.923954 (E_RNA)
where:
Base-Base interactions energy: -395.215
where: short stacking energy: -161.225
Base-Backbone interact. energy: -0.002
local terms energy: -170.706970
where:
bonds (distance) C4'-P energy: -29.982
bonds (distance) P-C4' energy: -34.100
flat angles C4'-P-C4' energy: -32.856
flat angles P-C4'-P energy: -23.816
tors. eta vs tors. theta energy: -49.953
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -563.409856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.409856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.531360 (E_RNA)
where:
Base-Base interactions energy: -405.318
where: short stacking energy: -164.446
Base-Backbone interact. energy: -0.026
local terms energy: -158.277359
where:
bonds (distance) C4'-P energy: -21.342
bonds (distance) P-C4' energy: -27.298
flat angles C4'-P-C4' energy: -35.383
flat angles P-C4'-P energy: -25.867
tors. eta vs tors. theta energy: -48.388
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -551.253338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.253338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.560079 (E_RNA)
where:
Base-Base interactions energy: -394.836
where: short stacking energy: -154.657
Base-Backbone interact. energy: -0.165
local terms energy: -156.558668
where:
bonds (distance) C4'-P energy: -26.441
bonds (distance) P-C4' energy: -30.234
flat angles C4'-P-C4' energy: -30.431
flat angles P-C4'-P energy: -22.896
tors. eta vs tors. theta energy: -46.556
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: 4
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -552.115457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.115457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.330570 (E_RNA)
where:
Base-Base interactions energy: -405.486
where: short stacking energy: -162.735
Base-Backbone interact. energy: -0.231
local terms energy: -149.424593
where:
bonds (distance) C4'-P energy: -19.605
bonds (distance) P-C4' energy: -26.797
flat angles C4'-P-C4' energy: -30.831
flat angles P-C4'-P energy: -22.267
tors. eta vs tors. theta energy: -49.924
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.811 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -537.676484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.676484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.103005 (E_RNA)
where:
Base-Base interactions energy: -390.330
where: short stacking energy: -151.860
Base-Backbone interact. energy: -0.075
local terms energy: -148.116897
where:
bonds (distance) C4'-P energy: -10.483
bonds (distance) P-C4' energy: -30.950
flat angles C4'-P-C4' energy: -33.447
flat angles P-C4'-P energy: -21.963
tors. eta vs tors. theta energy: -51.274
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -534.885016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.885016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.200624 (E_RNA)
where:
Base-Base interactions energy: -378.508
where: short stacking energy: -152.027
Base-Backbone interact. energy: -0.160
local terms energy: -156.848978
where:
bonds (distance) C4'-P energy: -26.343
bonds (distance) P-C4' energy: -30.528
flat angles C4'-P-C4' energy: -29.782
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -47.240
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -525.798659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.798659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.076743 (E_RNA)
where:
Base-Base interactions energy: -386.126
where: short stacking energy: -158.590
Base-Backbone interact. energy: -0.302
local terms energy: -140.879870
where:
bonds (distance) C4'-P energy: -22.221
bonds (distance) P-C4' energy: -19.832
flat angles C4'-P-C4' energy: -31.811
flat angles P-C4'-P energy: -18.253
tors. eta vs tors. theta energy: -48.764
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -513.893128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.893128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.387168 (E_RNA)
where:
Base-Base interactions energy: -376.172
where: short stacking energy: -151.123
Base-Backbone interact. energy: -0.049
local terms energy: -138.166143
where:
bonds (distance) C4'-P energy: -18.861
bonds (distance) P-C4' energy: -24.422
flat angles C4'-P-C4' energy: -29.716
flat angles P-C4'-P energy: -19.466
tors. eta vs tors. theta energy: -45.702
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: 9, replica: 3
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -498.635034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.635034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.784548 (E_RNA)
where:
Base-Base interactions energy: -376.669
where: short stacking energy: -146.068
Base-Backbone interact. energy: -0.162
local terms energy: -122.953915
where:
bonds (distance) C4'-P energy: -20.295
bonds (distance) P-C4' energy: -14.319
flat angles C4'-P-C4' energy: -28.810
flat angles P-C4'-P energy: -14.423
tors. eta vs tors. theta energy: -45.107
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: 10, replica: 8
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -511.636512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.636512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.952399 (E_RNA)
where:
Base-Base interactions energy: -373.451
where: short stacking energy: -144.482
Base-Backbone interact. energy: 2.890
local terms energy: -141.391402
where:
bonds (distance) C4'-P energy: -22.716
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -29.841
flat angles P-C4'-P energy: -21.801
tors. eta vs tors. theta energy: -40.702
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: 1, replica: 6
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -567.207199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.207199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.432174 (E_RNA)
where:
Base-Base interactions energy: -403.711
where: short stacking energy: -160.767
Base-Backbone interact. energy: -0.255
local terms energy: -163.465972
where:
bonds (distance) C4'-P energy: -25.542
bonds (distance) P-C4' energy: -26.435
flat angles C4'-P-C4' energy: -36.055
flat angles P-C4'-P energy: -26.395
tors. eta vs tors. theta energy: -49.038
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: 431
Temperature: 0.950000
Total energy: -570.129586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.129586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.330056 (E_RNA)
where:
Base-Base interactions energy: -400.744
where: short stacking energy: -158.617
Base-Backbone interact. energy: -0.001
local terms energy: -169.585157
where:
bonds (distance) C4'-P energy: -28.424
bonds (distance) P-C4' energy: -30.818
flat angles C4'-P-C4' energy: -32.263
flat angles P-C4'-P energy: -26.690
tors. eta vs tors. theta energy: -51.391
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: 5
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -560.697213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.697213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.951702 (E_RNA)
where:
Base-Base interactions energy: -405.071
where: short stacking energy: -160.390
Base-Backbone interact. energy: 0.123
local terms energy: -156.445772
where:
bonds (distance) C4'-P energy: -22.720
bonds (distance) P-C4' energy: -24.338
flat angles C4'-P-C4' energy: -30.452
flat angles P-C4'-P energy: -29.086
tors. eta vs tors. theta energy: -49.850
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -544.548377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.548377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.948771 (E_RNA)
where:
Base-Base interactions energy: -392.021
where: short stacking energy: -159.544
Base-Backbone interact. energy: -0.040
local terms energy: -152.887444
where:
bonds (distance) C4'-P energy: -27.411
bonds (distance) P-C4' energy: -25.934
flat angles C4'-P-C4' energy: -30.364
flat angles P-C4'-P energy: -21.514
tors. eta vs tors. theta energy: -47.664
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -541.124189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.124189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.736649 (E_RNA)
where:
Base-Base interactions energy: -382.713
where: short stacking energy: -153.846
Base-Backbone interact. energy: -0.054
local terms energy: -158.969789
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -30.370
flat angles C4'-P-C4' energy: -31.599
flat angles P-C4'-P energy: -20.219
tors. eta vs tors. theta energy: -49.807
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -538.548106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.548106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.989952 (E_RNA)
where:
Base-Base interactions energy: -386.096
where: short stacking energy: -152.352
Base-Backbone interact. energy: -0.023
local terms energy: -152.871451
where:
bonds (distance) C4'-P energy: -28.746
bonds (distance) P-C4' energy: -24.440
flat angles C4'-P-C4' energy: -25.658
flat angles P-C4'-P energy: -26.270
tors. eta vs tors. theta energy: -47.757
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: 7, replica: 1
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -533.558479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.558479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.077047 (E_RNA)
where:
Base-Base interactions energy: -381.662
where: short stacking energy: -154.476
Base-Backbone interact. energy: -0.003
local terms energy: -152.445772
where:
bonds (distance) C4'-P energy: -29.711
bonds (distance) P-C4' energy: -26.250
flat angles C4'-P-C4' energy: -27.403
flat angles P-C4'-P energy: -20.403
tors. eta vs tors. theta energy: -48.679
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -525.344695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.344695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.536002 (E_RNA)
where:
Base-Base interactions energy: -379.801
where: short stacking energy: -148.315
Base-Backbone interact. energy: -0.635
local terms energy: -145.099615
where:
bonds (distance) C4'-P energy: -24.281
bonds (distance) P-C4' energy: -22.212
flat angles C4'-P-C4' energy: -29.397
flat angles P-C4'-P energy: -23.237
tors. eta vs tors. theta energy: -45.973
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: 3
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -480.946867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.946867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.142705 (E_RNA)
where:
Base-Base interactions energy: -357.071
where: short stacking energy: -137.293
Base-Backbone interact. energy: -0.015
local terms energy: -125.056329
where:
bonds (distance) C4'-P energy: -22.856
bonds (distance) P-C4' energy: -23.111
flat angles C4'-P-C4' energy: -22.497
flat angles P-C4'-P energy: -12.644
tors. eta vs tors. theta energy: -43.949
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -503.312177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.312177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.204887 (E_RNA)
where:
Base-Base interactions energy: -365.801
where: short stacking energy: -132.239
Base-Backbone interact. energy: -0.083
local terms energy: -138.320805
where:
bonds (distance) C4'-P energy: -20.474
bonds (distance) P-C4' energy: -23.236
flat angles C4'-P-C4' energy: -28.746
flat angles P-C4'-P energy: -20.625
tors. eta vs tors. theta energy: -45.240
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -569.487206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.487206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.957424 (E_RNA)
where:
Base-Base interactions energy: -399.357
where: short stacking energy: -162.742
Base-Backbone interact. energy: -0.001
local terms energy: -170.600038
where:
bonds (distance) C4'-P energy: -27.268
bonds (distance) P-C4' energy: -33.638
flat angles C4'-P-C4' energy: -35.406
flat angles P-C4'-P energy: -26.179
tors. eta vs tors. theta energy: -48.109
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -582.081348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.081348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.209333 (E_RNA)
where:
Base-Base interactions energy: -420.462
where: short stacking energy: -170.007
Base-Backbone interact. energy: -0.005
local terms energy: -161.742617
where:
bonds (distance) C4'-P energy: -25.257
bonds (distance) P-C4' energy: -31.303
flat angles C4'-P-C4' energy: -31.518
flat angles P-C4'-P energy: -25.174
tors. eta vs tors. theta energy: -48.490
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: 10
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -548.569024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.569024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.129538 (E_RNA)
where:
Base-Base interactions energy: -404.720
where: short stacking energy: -159.157
Base-Backbone interact. energy: -0.002
local terms energy: -149.617544
where:
bonds (distance) C4'-P energy: -23.297
bonds (distance) P-C4' energy: -29.282
flat angles C4'-P-C4' energy: -27.757
flat angles P-C4'-P energy: -21.508
tors. eta vs tors. theta energy: -47.772
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.210 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -561.433098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.433098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.678168 (E_RNA)
where:
Base-Base interactions energy: -401.665
where: short stacking energy: -164.834
Base-Backbone interact. energy: -0.332
local terms energy: -159.739224
where:
bonds (distance) C4'-P energy: -21.924
bonds (distance) P-C4' energy: -30.855
flat angles C4'-P-C4' energy: -34.627
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -49.979
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -548.933607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.933607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.119537 (E_RNA)
where:
Base-Base interactions energy: -396.591
where: short stacking energy: -149.521
Base-Backbone interact. energy: -0.001
local terms energy: -152.527168
where:
bonds (distance) C4'-P energy: -26.414
bonds (distance) P-C4' energy: -27.748
flat angles C4'-P-C4' energy: -29.393
flat angles P-C4'-P energy: -21.406
tors. eta vs tors. theta energy: -47.566
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: 6, replica: 4
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -543.833387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.833387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.250423 (E_RNA)
where:
Base-Base interactions energy: -398.763
where: short stacking energy: -158.313
Base-Backbone interact. energy: -0.047
local terms energy: -145.440606
where:
bonds (distance) C4'-P energy: -23.072
bonds (distance) P-C4' energy: -24.036
flat angles C4'-P-C4' energy: -33.102
flat angles P-C4'-P energy: -15.746
tors. eta vs tors. theta energy: -49.484
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: 9
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -533.322890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.322890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.908642 (E_RNA)
where:
Base-Base interactions energy: -379.370
where: short stacking energy: -155.213
Base-Backbone interact. energy: -0.195
local terms energy: -154.343785
where:
bonds (distance) C4'-P energy: -22.263
bonds (distance) P-C4' energy: -33.265
flat angles C4'-P-C4' energy: -27.749
flat angles P-C4'-P energy: -23.116
tors. eta vs tors. theta energy: -47.951
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -541.932197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.932197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.381572 (E_RNA)
where:
Base-Base interactions energy: -387.552
where: short stacking energy: -150.977
Base-Backbone interact. energy: -0.575
local terms energy: -154.255108
where:
bonds (distance) C4'-P energy: -30.008
bonds (distance) P-C4' energy: -30.299
flat angles C4'-P-C4' energy: -29.539
flat angles P-C4'-P energy: -17.193
tors. eta vs tors. theta energy: -47.216
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: 432
Temperature: 1.300000
Total energy: -499.195792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.195792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.289528 (E_RNA)
where:
Base-Base interactions energy: -360.325
where: short stacking energy: -139.101
Base-Backbone interact. energy: -0.058
local terms energy: -139.906414
where:
bonds (distance) C4'-P energy: -18.511
bonds (distance) P-C4' energy: -27.827
flat angles C4'-P-C4' energy: -33.549
flat angles P-C4'-P energy: -18.641
tors. eta vs tors. theta energy: -41.378
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -460.563786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.563786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.517945 (E_RNA)
where:
Base-Base interactions energy: -344.346
where: short stacking energy: -134.934
Base-Backbone interact. energy: -0.277
local terms energy: -116.895255
where:
bonds (distance) C4'-P energy: -13.818
bonds (distance) P-C4' energy: -23.698
flat angles C4'-P-C4' energy: -23.122
flat angles P-C4'-P energy: -11.256
tors. eta vs tors. theta energy: -45.001
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -576.248949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.248949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.354513 (E_RNA)
where:
Base-Base interactions energy: -413.423
where: short stacking energy: -165.481
Base-Backbone interact. energy: -0.002
local terms energy: -162.929508
where:
bonds (distance) C4'-P energy: -23.739
bonds (distance) P-C4' energy: -30.055
flat angles C4'-P-C4' energy: -33.032
flat angles P-C4'-P energy: -24.674
tors. eta vs tors. theta energy: -51.430
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: 2, replica: 7
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -568.308721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.308721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.747056 (E_RNA)
where:
Base-Base interactions energy: -409.442
where: short stacking energy: -167.211
Base-Backbone interact. energy: -0.164
local terms energy: -159.140970
where:
bonds (distance) C4'-P energy: -30.640
bonds (distance) P-C4' energy: -27.663
flat angles C4'-P-C4' energy: -31.778
flat angles P-C4'-P energy: -20.106
tors. eta vs tors. theta energy: -48.953
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -556.523952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.523952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.789043 (E_RNA)
where:
Base-Base interactions energy: -396.463
where: short stacking energy: -153.737
Base-Backbone interact. energy: -0.147
local terms energy: -160.667343
where:
bonds (distance) C4'-P energy: -26.259
bonds (distance) P-C4' energy: -30.266
flat angles C4'-P-C4' energy: -33.476
flat angles P-C4'-P energy: -21.838
tors. eta vs tors. theta energy: -48.829
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -546.076214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.076214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.671233 (E_RNA)
where:
Base-Base interactions energy: -392.848
where: short stacking energy: -161.262
Base-Backbone interact. energy: -0.076
local terms energy: -153.746864
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -28.927
flat angles C4'-P-C4' energy: -28.160
flat angles P-C4'-P energy: -23.696
tors. eta vs tors. theta energy: -47.827
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -536.679620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.679620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.816111 (E_RNA)
where:
Base-Base interactions energy: -383.991
where: short stacking energy: -141.874
Base-Backbone interact. energy: -0.096
local terms energy: -152.728850
where:
bonds (distance) C4'-P energy: -30.273
bonds (distance) P-C4' energy: -34.604
flat angles C4'-P-C4' energy: -23.625
flat angles P-C4'-P energy: -23.169
tors. eta vs tors. theta energy: -41.058
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: 6, replica: 4
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -540.514883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.514883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.586088 (E_RNA)
where:
Base-Base interactions energy: -395.532
where: short stacking energy: -160.820
Base-Backbone interact. energy: -0.005
local terms energy: -147.439176
where:
bonds (distance) C4'-P energy: -25.811
bonds (distance) P-C4' energy: -24.436
flat angles C4'-P-C4' energy: -31.056
flat angles P-C4'-P energy: -15.754
tors. eta vs tors. theta energy: -50.382
Dist. restrs. and SS energy: 0.071 (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: 9
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -529.583623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.583623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.758061 (E_RNA)
where:
Base-Base interactions energy: -388.559
where: short stacking energy: -148.623
Base-Backbone interact. energy: -0.008
local terms energy: -141.190603
where:
bonds (distance) C4'-P energy: -23.981
bonds (distance) P-C4' energy: -23.525
flat angles C4'-P-C4' energy: -30.247
flat angles P-C4'-P energy: -17.801
tors. eta vs tors. theta energy: -45.637
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: 8
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -518.746470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.746470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.485104 (E_RNA)
where:
Base-Base interactions energy: -377.159
where: short stacking energy: -151.963
Base-Backbone interact. energy: -0.002
local terms energy: -142.323897
where:
bonds (distance) C4'-P energy: -13.732
bonds (distance) P-C4' energy: -30.812
flat angles C4'-P-C4' energy: -33.079
flat angles P-C4'-P energy: -19.582
tors. eta vs tors. theta energy: -45.120
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: 9, replica: 1
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -511.429267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.429267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.896331 (E_RNA)
where:
Base-Base interactions energy: -374.361
where: short stacking energy: -148.203
Base-Backbone interact. energy: -0.301
local terms energy: -137.712111
where:
bonds (distance) C4'-P energy: -20.418
bonds (distance) P-C4' energy: -24.551
flat angles C4'-P-C4' energy: -26.496
flat angles P-C4'-P energy: -23.493
tors. eta vs tors. theta energy: -42.755
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -453.214916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.214916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.888739 (E_RNA)
where:
Base-Base interactions energy: -335.493
where: short stacking energy: -120.523
Base-Backbone interact. energy: -0.243
local terms energy: -118.153062
where:
bonds (distance) C4'-P energy: -15.518
bonds (distance) P-C4' energy: -24.675
flat angles C4'-P-C4' energy: -24.076
flat angles P-C4'-P energy: -14.957
tors. eta vs tors. theta energy: -38.927
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -573.413555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.413555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.481344 (E_RNA)
where:
Base-Base interactions energy: -405.234
where: short stacking energy: -167.342
Base-Backbone interact. energy: -0.006
local terms energy: -168.241219
where:
bonds (distance) C4'-P energy: -25.216
bonds (distance) P-C4' energy: -27.419
flat angles C4'-P-C4' energy: -36.923
flat angles P-C4'-P energy: -27.683
tors. eta vs tors. theta energy: -51.000
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: 6
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -560.277141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.277141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.578510 (E_RNA)
where:
Base-Base interactions energy: -399.374
where: short stacking energy: -160.660
Base-Backbone interact. energy: -0.023
local terms energy: -161.181972
where:
bonds (distance) C4'-P energy: -23.934
bonds (distance) P-C4' energy: -29.685
flat angles C4'-P-C4' energy: -32.470
flat angles P-C4'-P energy: -25.318
tors. eta vs tors. theta energy: -49.775
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -556.789789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.789789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.854316 (E_RNA)
where:
Base-Base interactions energy: -399.796
where: short stacking energy: -157.420
Base-Backbone interact. energy: -0.009
local terms energy: -157.049919
where:
bonds (distance) C4'-P energy: -26.360
bonds (distance) P-C4' energy: -26.683
flat angles C4'-P-C4' energy: -31.753
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -50.389
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: 10
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -549.696007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.696007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.863437 (E_RNA)
where:
Base-Base interactions energy: -397.641
where: short stacking energy: -163.083
Base-Backbone interact. energy: -0.021
local terms energy: -152.993703
where:
bonds (distance) C4'-P energy: -27.492
bonds (distance) P-C4' energy: -26.005
flat angles C4'-P-C4' energy: -29.981
flat angles P-C4'-P energy: -18.823
tors. eta vs tors. theta energy: -50.693
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -544.980999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.980999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.153115 (E_RNA)
where:
Base-Base interactions energy: -386.090
where: short stacking energy: -151.030
Base-Backbone interact. energy: -0.042
local terms energy: -161.021369
where:
bonds (distance) C4'-P energy: -27.916
bonds (distance) P-C4' energy: -31.863
flat angles C4'-P-C4' energy: -33.405
flat angles P-C4'-P energy: -20.502
tors. eta vs tors. theta energy: -47.335
Dist. restrs. and SS energy: 2.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -532.156499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.156499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.352222 (E_RNA)
where:
Base-Base interactions energy: -393.166
where: short stacking energy: -161.931
Base-Backbone interact. energy: -0.028
local terms energy: -140.157457
where:
bonds (distance) C4'-P energy: -18.405
bonds (distance) P-C4' energy: -28.872
flat angles C4'-P-C4' energy: -25.081
flat angles P-C4'-P energy: -19.534
tors. eta vs tors. theta energy: -48.265
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -539.798669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.798669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.351882 (E_RNA)
where:
Base-Base interactions energy: -392.074
where: short stacking energy: -156.741
Base-Backbone interact. energy: 1.108
local terms energy: -149.385823
where:
bonds (distance) C4'-P energy: -24.733
bonds (distance) P-C4' energy: -23.596
flat angles C4'-P-C4' energy: -32.734
flat angles P-C4'-P energy: -18.998
tors. eta vs tors. theta energy: -49.324
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: 8
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -515.686776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.686776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.116021 (E_RNA)
where:
Base-Base interactions energy: -378.183
where: short stacking energy: -147.050
Base-Backbone interact. energy: -0.003
local terms energy: -137.930316
where:
bonds (distance) C4'-P energy: -18.360
bonds (distance) P-C4' energy: -22.459
flat angles C4'-P-C4' energy: -27.806
flat angles P-C4'-P energy: -22.483
tors. eta vs tors. theta energy: -46.823
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: 9, replica: 1
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -512.939552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.939552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.558578 (E_RNA)
where:
Base-Base interactions energy: -371.950
where: short stacking energy: -145.053
Base-Backbone interact. energy: -0.249
local terms energy: -142.071447
where:
bonds (distance) C4'-P energy: -26.508
bonds (distance) P-C4' energy: -15.248
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -22.780
tors. eta vs tors. theta energy: -46.186
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -478.127661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.127661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.759561 (E_RNA)
where:
Base-Base interactions energy: -344.358
where: short stacking energy: -134.171
Base-Backbone interact. energy: 0.059
local terms energy: -134.461203
where:
bonds (distance) C4'-P energy: -21.654
bonds (distance) P-C4' energy: -28.765
flat angles C4'-P-C4' energy: -28.881
flat angles P-C4'-P energy: -16.437
tors. eta vs tors. theta energy: -38.724
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -580.865926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.865926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.097488 (E_RNA)
where:
Base-Base interactions energy: -420.796
where: short stacking energy: -166.079
Base-Backbone interact. energy: -0.001
local terms energy: -160.301083
where:
bonds (distance) C4'-P energy: -29.140
bonds (distance) P-C4' energy: -23.895
flat angles C4'-P-C4' energy: -34.429
flat angles P-C4'-P energy: -24.248
tors. eta vs tors. theta energy: -48.590
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: 6
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -568.881661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.881661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.932620 (E_RNA)
where:
Base-Base interactions energy: -415.786
where: short stacking energy: -164.767
Base-Backbone interact. energy: -0.123
local terms energy: -153.023104
where:
bonds (distance) C4'-P energy: -22.289
bonds (distance) P-C4' energy: -21.780
flat angles C4'-P-C4' energy: -31.726
flat angles P-C4'-P energy: -26.038
tors. eta vs tors. theta energy: -51.191
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: 5
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -557.352380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.352380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.480922 (E_RNA)
where:
Base-Base interactions energy: -398.142
where: short stacking energy: -156.541
Base-Backbone interact. energy: -0.000
local terms energy: -159.339060
where:
bonds (distance) C4'-P energy: -29.219
bonds (distance) P-C4' energy: -25.532
flat angles C4'-P-C4' energy: -34.189
flat angles P-C4'-P energy: -22.621
tors. eta vs tors. theta energy: -47.778
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: 4
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -551.375067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.375067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.720465 (E_RNA)
where:
Base-Base interactions energy: -402.458
where: short stacking energy: -161.583
Base-Backbone interact. energy: -0.091
local terms energy: -149.171504
where:
bonds (distance) C4'-P energy: -28.337
bonds (distance) P-C4' energy: -24.151
flat angles C4'-P-C4' energy: -30.693
flat angles P-C4'-P energy: -16.050
tors. eta vs tors. theta energy: -49.940
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: 10
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -538.923168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.923168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.027316 (E_RNA)
where:
Base-Base interactions energy: -389.427
where: short stacking energy: -160.584
Base-Backbone interact. energy: -0.131
local terms energy: -149.800778
where:
bonds (distance) C4'-P energy: -23.449
bonds (distance) P-C4' energy: -24.395
flat angles C4'-P-C4' energy: -32.731
flat angles P-C4'-P energy: -20.882
tors. eta vs tors. theta energy: -48.343
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -530.883214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.883214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.410514 (E_RNA)
where:
Base-Base interactions energy: -386.429
where: short stacking energy: -152.079
Base-Backbone interact. energy: 0.576
local terms energy: -145.557782
where:
bonds (distance) C4'-P energy: -28.964
bonds (distance) P-C4' energy: -21.819
flat angles C4'-P-C4' energy: -28.883
flat angles P-C4'-P energy: -18.473
tors. eta vs tors. theta energy: -47.419
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: 2
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -527.224239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.224239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.274280 (E_RNA)
where:
Base-Base interactions energy: -382.457
where: short stacking energy: -145.504
Base-Backbone interact. energy: -0.383
local terms energy: -144.434179
where:
bonds (distance) C4'-P energy: -23.303
bonds (distance) P-C4' energy: -26.762
flat angles C4'-P-C4' energy: -29.044
flat angles P-C4'-P energy: -25.444
tors. eta vs tors. theta energy: -39.881
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: 1
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -521.369316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.369316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.821018 (E_RNA)
where:
Base-Base interactions energy: -377.513
where: short stacking energy: -151.443
Base-Backbone interact. energy: -0.082
local terms energy: -144.225830
where:
bonds (distance) C4'-P energy: -23.270
bonds (distance) P-C4' energy: -26.748
flat angles C4'-P-C4' energy: -31.093
flat angles P-C4'-P energy: -17.318
tors. eta vs tors. theta energy: -45.797
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: 435
Temperature: 1.300000
Total energy: -510.809274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.809274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.193686 (E_RNA)
where:
Base-Base interactions energy: -374.763
where: short stacking energy: -132.990
Base-Backbone interact. energy: -0.019
local terms energy: -136.411711
where:
bonds (distance) C4'-P energy: -20.588
bonds (distance) P-C4' energy: -26.827
flat angles C4'-P-C4' energy: -26.269
flat angles P-C4'-P energy: -18.778
tors. eta vs tors. theta energy: -43.950
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: 3
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -475.012358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.012358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.898917 (E_RNA)
where:
Base-Base interactions energy: -347.057
where: short stacking energy: -131.678
Base-Backbone interact. energy: -0.246
local terms energy: -128.595509
where:
bonds (distance) C4'-P energy: -17.699
bonds (distance) P-C4' energy: -29.841
flat angles C4'-P-C4' energy: -22.059
flat angles P-C4'-P energy: -23.397
tors. eta vs tors. theta energy: -35.599
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -571.733020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.733020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.051385 (E_RNA)
where:
Base-Base interactions energy: -403.690
where: short stacking energy: -162.069
Base-Backbone interact. energy: -0.178
local terms energy: -168.182978
where:
bonds (distance) C4'-P energy: -29.005
bonds (distance) P-C4' energy: -30.184
flat angles C4'-P-C4' energy: -37.598
flat angles P-C4'-P energy: -23.275
tors. eta vs tors. theta energy: -48.120
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -581.097730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.097730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.366842 (E_RNA)
where:
Base-Base interactions energy: -418.207
where: short stacking energy: -166.751
Base-Backbone interact. energy: -0.002
local terms energy: -163.158206
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -30.277
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -24.545
tors. eta vs tors. theta energy: -49.964
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: 4
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -557.462371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.462371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.074092 (E_RNA)
where:
Base-Base interactions energy: -396.334
where: short stacking energy: -161.081
Base-Backbone interact. energy: -0.134
local terms energy: -161.945997
where:
bonds (distance) C4'-P energy: -26.548
bonds (distance) P-C4' energy: -30.125
flat angles C4'-P-C4' energy: -33.388
flat angles P-C4'-P energy: -25.729
tors. eta vs tors. theta energy: -46.155
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -550.328165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.328165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.638539 (E_RNA)
where:
Base-Base interactions energy: -398.917
where: short stacking energy: -159.810
Base-Backbone interact. energy: -0.019
local terms energy: -151.702842
where:
bonds (distance) C4'-P energy: -16.133
bonds (distance) P-C4' energy: -27.888
flat angles C4'-P-C4' energy: -31.501
flat angles P-C4'-P energy: -27.497
tors. eta vs tors. theta energy: -48.685
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -522.925804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.925804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.357797 (E_RNA)
where:
Base-Base interactions energy: -381.344
where: short stacking energy: -148.040
Base-Backbone interact. energy: -0.053
local terms energy: -141.960765
where:
bonds (distance) C4'-P energy: -14.747
bonds (distance) P-C4' energy: -24.355
flat angles C4'-P-C4' energy: -32.316
flat angles P-C4'-P energy: -23.064
tors. eta vs tors. theta energy: -47.479
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: 9
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -533.724358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.724358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.470552 (E_RNA)
where:
Base-Base interactions energy: -387.514
where: short stacking energy: -155.261
Base-Backbone interact. energy: -0.000
local terms energy: -146.956172
where:
bonds (distance) C4'-P energy: -19.499
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -27.944
flat angles P-C4'-P energy: -21.360
tors. eta vs tors. theta energy: -48.554
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -533.601934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.601934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.765900 (E_RNA)
where:
Base-Base interactions energy: -389.085
where: short stacking energy: -150.102
Base-Backbone interact. energy: -0.001
local terms energy: -145.320846
where:
bonds (distance) C4'-P energy: -25.332
bonds (distance) P-C4' energy: -27.433
flat angles C4'-P-C4' energy: -24.989
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -47.046
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -522.388622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.388622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.244824 (E_RNA)
where:
Base-Base interactions energy: -375.218
where: short stacking energy: -145.180
Base-Backbone interact. energy: -0.042
local terms energy: -147.984556
where:
bonds (distance) C4'-P energy: -22.911
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -34.368
flat angles P-C4'-P energy: -19.556
tors. eta vs tors. theta energy: -44.791
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -507.443577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.443577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.342580 (E_RNA)
where:
Base-Base interactions energy: -362.365
where: short stacking energy: -135.751
Base-Backbone interact. energy: 0.173
local terms energy: -146.150884
where:
bonds (distance) C4'-P energy: -25.361
bonds (distance) P-C4' energy: -30.788
flat angles C4'-P-C4' energy: -24.552
flat angles P-C4'-P energy: -22.204
tors. eta vs tors. theta energy: -43.246
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -456.361106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.361106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.115144 (E_RNA)
where:
Base-Base interactions energy: -337.820
where: short stacking energy: -132.955
Base-Backbone interact. energy: -0.161
local terms energy: -122.134307
where:
bonds (distance) C4'-P energy: -24.700
bonds (distance) P-C4' energy: -21.364
flat angles C4'-P-C4' energy: -28.487
flat angles P-C4'-P energy: -13.050
tors. eta vs tors. theta energy: -34.533
Dist. restrs. and SS energy: 3.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -577.071593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.071593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.287383 (E_RNA)
where:
Base-Base interactions energy: -415.459
where: short stacking energy: -168.509
Base-Backbone interact. energy: -0.130
local terms energy: -161.698556
where:
bonds (distance) C4'-P energy: -27.683
bonds (distance) P-C4' energy: -26.059
flat angles C4'-P-C4' energy: -32.546
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -52.499
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: 4
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -562.970190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.970190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.223975 (E_RNA)
where:
Base-Base interactions energy: -407.202
where: short stacking energy: -166.585
Base-Backbone interact. energy: -0.455
local terms energy: -155.566730
where:
bonds (distance) C4'-P energy: -24.710
bonds (distance) P-C4' energy: -33.107
flat angles C4'-P-C4' energy: -29.204
flat angles P-C4'-P energy: -19.589
tors. eta vs tors. theta energy: -48.956
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: 3, replica: 7
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -562.994603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.994603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.254642 (E_RNA)
where:
Base-Base interactions energy: -406.053
where: short stacking energy: -168.119
Base-Backbone interact. energy: -0.000
local terms energy: -157.201548
where:
bonds (distance) C4'-P energy: -25.291
bonds (distance) P-C4' energy: -24.513
flat angles C4'-P-C4' energy: -33.191
flat angles P-C4'-P energy: -23.524
tors. eta vs tors. theta energy: -50.683
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: 4, replica: 5
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -550.920130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.920130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.633816 (E_RNA)
where:
Base-Base interactions energy: -402.601
where: short stacking energy: -159.729
Base-Backbone interact. energy: -0.002
local terms energy: -149.249317
where:
bonds (distance) C4'-P energy: -25.188
bonds (distance) P-C4' energy: -26.928
flat angles C4'-P-C4' energy: -31.318
flat angles P-C4'-P energy: -20.023
tors. eta vs tors. theta energy: -45.792
Dist. restrs. and SS energy: 0.714 (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: 10
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -543.384650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.384650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.593173 (E_RNA)
where:
Base-Base interactions energy: -394.658
where: short stacking energy: -152.708
Base-Backbone interact. energy: 0.126
local terms energy: -151.595854
where:
bonds (distance) C4'-P energy: -18.352
bonds (distance) P-C4' energy: -31.962
flat angles C4'-P-C4' energy: -29.095
flat angles P-C4'-P energy: -25.146
tors. eta vs tors. theta energy: -47.041
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.535 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -542.881615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.881615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.273295 (E_RNA)
where:
Base-Base interactions energy: -391.346
where: short stacking energy: -150.305
Base-Backbone interact. energy: -0.014
local terms energy: -153.277450
where:
bonds (distance) C4'-P energy: -30.039
bonds (distance) P-C4' energy: -20.851
flat angles C4'-P-C4' energy: -29.796
flat angles P-C4'-P energy: -25.182
tors. eta vs tors. theta energy: -47.409
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -523.075072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.075072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.680998 (E_RNA)
where:
Base-Base interactions energy: -381.000
where: short stacking energy: -151.796
Base-Backbone interact. energy: -0.242
local terms energy: -142.780239
where:
bonds (distance) C4'-P energy: -21.295
bonds (distance) P-C4' energy: -27.463
flat angles C4'-P-C4' energy: -25.536
flat angles P-C4'-P energy: -18.696
tors. eta vs tors. theta energy: -49.790
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -519.080119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.080119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.542876 (E_RNA)
where:
Base-Base interactions energy: -368.243
where: short stacking energy: -139.249
Base-Backbone interact. energy: -0.013
local terms energy: -151.286814
where:
bonds (distance) C4'-P energy: -24.845
bonds (distance) P-C4' energy: -24.678
flat angles C4'-P-C4' energy: -32.829
flat angles P-C4'-P energy: -24.333
tors. eta vs tors. theta energy: -44.602
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -511.085267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.085267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.352127 (E_RNA)
where:
Base-Base interactions energy: -380.674
where: short stacking energy: -151.007
Base-Backbone interact. energy: -0.111
local terms energy: -130.566929
where:
bonds (distance) C4'-P energy: -17.874
bonds (distance) P-C4' energy: -22.590
flat angles C4'-P-C4' energy: -23.438
flat angles P-C4'-P energy: -17.816
tors. eta vs tors. theta energy: -48.848
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: 3
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -465.232684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.232684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.939087 (E_RNA)
where:
Base-Base interactions energy: -328.141
where: short stacking energy: -122.910
Base-Backbone interact. energy: -0.171
local terms energy: -138.626412
where:
bonds (distance) C4'-P energy: -21.616
bonds (distance) P-C4' energy: -29.510
flat angles C4'-P-C4' energy: -25.128
flat angles P-C4'-P energy: -22.341
tors. eta vs tors. theta energy: -40.031
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -579.980255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.980255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.083470 (E_RNA)
where:
Base-Base interactions energy: -407.826
where: short stacking energy: -167.518
Base-Backbone interact. energy: -0.015
local terms energy: -172.243074
where:
bonds (distance) C4'-P energy: -32.295
bonds (distance) P-C4' energy: -29.194
flat angles C4'-P-C4' energy: -33.526
flat angles P-C4'-P energy: -26.953
tors. eta vs tors. theta energy: -50.275
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: 4
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -569.618797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.618797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.913085 (E_RNA)
where:
Base-Base interactions energy: -406.320
where: short stacking energy: -166.301
Base-Backbone interact. energy: -0.024
local terms energy: -163.569753
where:
bonds (distance) C4'-P energy: -28.449
bonds (distance) P-C4' energy: -25.874
flat angles C4'-P-C4' energy: -32.746
flat angles P-C4'-P energy: -24.899
tors. eta vs tors. theta energy: -51.602
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -561.530420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.530420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.963421 (E_RNA)
where:
Base-Base interactions energy: -402.310
where: short stacking energy: -160.514
Base-Backbone interact. energy: -0.142
local terms energy: -159.512350
where:
bonds (distance) C4'-P energy: -27.562
bonds (distance) P-C4' energy: -25.897
flat angles C4'-P-C4' energy: -33.946
flat angles P-C4'-P energy: -20.560
tors. eta vs tors. theta energy: -51.547
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: 7
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -540.178628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.178628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.410825 (E_RNA)
where:
Base-Base interactions energy: -399.126
where: short stacking energy: -163.175
Base-Backbone interact. energy: -0.044
local terms energy: -141.241033
where:
bonds (distance) C4'-P energy: -23.899
bonds (distance) P-C4' energy: -23.686
flat angles C4'-P-C4' energy: -24.776
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -45.732
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -540.288807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.288807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.691964 (E_RNA)
where:
Base-Base interactions energy: -397.933
where: short stacking energy: -152.236
Base-Backbone interact. energy: -0.005
local terms energy: -142.753835
where:
bonds (distance) C4'-P energy: -17.019
bonds (distance) P-C4' energy: -23.581
flat angles C4'-P-C4' energy: -33.200
flat angles P-C4'-P energy: -22.459
tors. eta vs tors. theta energy: -46.495
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: 10
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -514.476950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.476950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.457284 (E_RNA)
where:
Base-Base interactions energy: -383.195
where: short stacking energy: -147.983
Base-Backbone interact. energy: -0.001
local terms energy: -133.254760
where:
bonds (distance) C4'-P energy: -20.924
bonds (distance) P-C4' energy: -18.031
flat angles C4'-P-C4' energy: -25.955
flat angles P-C4'-P energy: -21.817
tors. eta vs tors. theta energy: -46.528
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -528.857666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.857666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.226538 (E_RNA)
where:
Base-Base interactions energy: -383.211
where: short stacking energy: -144.670
Base-Backbone interact. energy: -0.008
local terms energy: -146.007602
where:
bonds (distance) C4'-P energy: -23.882
bonds (distance) P-C4' energy: -24.366
flat angles C4'-P-C4' energy: -31.237
flat angles P-C4'-P energy: -22.827
tors. eta vs tors. theta energy: -43.695
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -521.750560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.750560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.031775 (E_RNA)
where:
Base-Base interactions energy: -376.939
where: short stacking energy: -143.578
Base-Backbone interact. energy: -0.417
local terms energy: -145.029825
where:
bonds (distance) C4'-P energy: -29.304
bonds (distance) P-C4' energy: -25.036
flat angles C4'-P-C4' energy: -28.535
flat angles P-C4'-P energy: -15.731
tors. eta vs tors. theta energy: -46.424
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -466.993251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.993251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.406311 (E_RNA)
where:
Base-Base interactions energy: -329.823
where: short stacking energy: -122.913
Base-Backbone interact. energy: -0.011
local terms energy: -138.572205
where:
bonds (distance) C4'-P energy: -26.715
bonds (distance) P-C4' energy: -23.938
flat angles C4'-P-C4' energy: -23.725
flat angles P-C4'-P energy: -21.788
tors. eta vs tors. theta energy: -42.406
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -499.965636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.965636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.360214 (E_RNA)
where:
Base-Base interactions energy: -353.574
where: short stacking energy: -136.611
Base-Backbone interact. energy: -0.027
local terms energy: -146.759308
where:
bonds (distance) C4'-P energy: -28.106
bonds (distance) P-C4' energy: -24.435
flat angles C4'-P-C4' energy: -29.537
flat angles P-C4'-P energy: -19.244
tors. eta vs tors. theta energy: -45.437
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: 1, replica: 6
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -570.471267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.471267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.532681 (E_RNA)
where:
Base-Base interactions energy: -409.088
where: short stacking energy: -160.856
Base-Backbone interact. energy: -0.004
local terms energy: -161.440424
where:
bonds (distance) C4'-P energy: -31.193
bonds (distance) P-C4' energy: -25.892
flat angles C4'-P-C4' energy: -30.845
flat angles P-C4'-P energy: -24.449
tors. eta vs tors. theta energy: -49.062
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: 4
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -568.540008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.540008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.672711 (E_RNA)
where:
Base-Base interactions energy: -407.569
where: short stacking energy: -166.180
Base-Backbone interact. energy: -0.023
local terms energy: -161.080148
where:
bonds (distance) C4'-P energy: -26.645
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -32.569
flat angles P-C4'-P energy: -24.724
tors. eta vs tors. theta energy: -47.777
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: 3, replica: 5
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -556.456300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.456300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.679100 (E_RNA)
where:
Base-Base interactions energy: -397.582
where: short stacking energy: -153.379
Base-Backbone interact. energy: 0.349
local terms energy: -159.446768
where:
bonds (distance) C4'-P energy: -22.683
bonds (distance) P-C4' energy: -31.801
flat angles C4'-P-C4' energy: -34.530
flat angles P-C4'-P energy: -22.659
tors. eta vs tors. theta energy: -47.773
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: 9
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -552.747003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.747003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.688902 (E_RNA)
where:
Base-Base interactions energy: -398.248
where: short stacking energy: -161.462
Base-Backbone interact. energy: -0.044
local terms energy: -155.397151
where:
bonds (distance) C4'-P energy: -23.572
bonds (distance) P-C4' energy: -28.159
flat angles C4'-P-C4' energy: -34.829
flat angles P-C4'-P energy: -21.290
tors. eta vs tors. theta energy: -47.547
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -529.912284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.912284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.032290 (E_RNA)
where:
Base-Base interactions energy: -382.690
where: short stacking energy: -159.716
Base-Backbone interact. energy: -0.076
local terms energy: -147.267035
where:
bonds (distance) C4'-P energy: -20.612
bonds (distance) P-C4' energy: -28.988
flat angles C4'-P-C4' energy: -28.545
flat angles P-C4'-P energy: -22.331
tors. eta vs tors. theta energy: -46.791
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: 2
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -536.198392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.198392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.327666 (E_RNA)
where:
Base-Base interactions energy: -393.607
where: short stacking energy: -155.694
Base-Backbone interact. energy: -0.000
local terms energy: -142.989162
where:
bonds (distance) C4'-P energy: -24.156
bonds (distance) P-C4' energy: -20.716
flat angles C4'-P-C4' energy: -28.708
flat angles P-C4'-P energy: -23.454
tors. eta vs tors. theta energy: -45.955
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -524.728475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.728475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.222899 (E_RNA)
where:
Base-Base interactions energy: -383.250
where: short stacking energy: -153.586
Base-Backbone interact. energy: -0.019
local terms energy: -142.139163
where:
bonds (distance) C4'-P energy: -21.247
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -29.108
flat angles P-C4'-P energy: -19.515
tors. eta vs tors. theta energy: -45.393
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -507.443240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.443240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.973382 (E_RNA)
where:
Base-Base interactions energy: -377.552
where: short stacking energy: -141.720
Base-Backbone interact. energy: -0.003
local terms energy: -130.693719
where:
bonds (distance) C4'-P energy: -15.592
bonds (distance) P-C4' energy: -32.893
flat angles C4'-P-C4' energy: -21.861
flat angles P-C4'-P energy: -14.752
tors. eta vs tors. theta energy: -45.597
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -465.615192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.615192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.306556 (E_RNA)
where:
Base-Base interactions energy: -344.219
where: short stacking energy: -135.909
Base-Backbone interact. energy: -0.038
local terms energy: -123.049205
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -20.054
flat angles C4'-P-C4' energy: -24.734
flat angles P-C4'-P energy: -15.387
tors. eta vs tors. theta energy: -39.049
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: 8
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -500.110485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.110485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.404820 (E_RNA)
where:
Base-Base interactions energy: -367.954
where: short stacking energy: -137.777
Base-Backbone interact. energy: -0.110
local terms energy: -132.340902
where:
bonds (distance) C4'-P energy: -23.961
bonds (distance) P-C4' energy: -26.361
flat angles C4'-P-C4' energy: -27.358
flat angles P-C4'-P energy: -14.034
tors. eta vs tors. theta energy: -40.628
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -574.902141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.902141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.311110 (E_RNA)
where:
Base-Base interactions energy: -411.249
where: short stacking energy: -163.333
Base-Backbone interact. energy: -0.296
local terms energy: -163.766600
where:
bonds (distance) C4'-P energy: -29.500
bonds (distance) P-C4' energy: -27.551
flat angles C4'-P-C4' energy: -33.320
flat angles P-C4'-P energy: -23.673
tors. eta vs tors. theta energy: -49.723
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -569.967846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.967846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.324862 (E_RNA)
where:
Base-Base interactions energy: -409.704
where: short stacking energy: -165.763
Base-Backbone interact. energy: -0.008
local terms energy: -160.612357
where:
bonds (distance) C4'-P energy: -25.460
bonds (distance) P-C4' energy: -25.895
flat angles C4'-P-C4' energy: -32.681
flat angles P-C4'-P energy: -25.159
tors. eta vs tors. theta energy: -51.418
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -565.638161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.638161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.952104 (E_RNA)
where:
Base-Base interactions energy: -404.181
where: short stacking energy: -158.726
Base-Backbone interact. energy: -0.023
local terms energy: -161.747685
where:
bonds (distance) C4'-P energy: -22.546
bonds (distance) P-C4' energy: -29.782
flat angles C4'-P-C4' energy: -34.769
flat angles P-C4'-P energy: -25.198
tors. eta vs tors. theta energy: -49.454
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -559.317612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.317612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.606565 (E_RNA)
where:
Base-Base interactions energy: -394.404
where: short stacking energy: -161.395
Base-Backbone interact. energy: -0.001
local terms energy: -165.353137
where:
bonds (distance) C4'-P energy: -29.008
bonds (distance) P-C4' energy: -30.345
flat angles C4'-P-C4' energy: -33.347
flat angles P-C4'-P energy: -21.676
tors. eta vs tors. theta energy: -50.978
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -546.488378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.488378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.838156 (E_RNA)
where:
Base-Base interactions energy: -400.187
where: short stacking energy: -159.665
Base-Backbone interact. energy: 0.310
local terms energy: -146.960972
where:
bonds (distance) C4'-P energy: -21.948
bonds (distance) P-C4' energy: -24.363
flat angles C4'-P-C4' energy: -28.597
flat angles P-C4'-P energy: -25.792
tors. eta vs tors. theta energy: -46.260
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: 6, replica: 7
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -538.032144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.032144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.211050 (E_RNA)
where:
Base-Base interactions energy: -390.705
where: short stacking energy: -155.600
Base-Backbone interact. energy: -0.023
local terms energy: -147.482742
where:
bonds (distance) C4'-P energy: -23.188
bonds (distance) P-C4' energy: -24.176
flat angles C4'-P-C4' energy: -29.304
flat angles P-C4'-P energy: -23.007
tors. eta vs tors. theta energy: -47.808
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: 7, replica: 10
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -522.663367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.663367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.086428 (E_RNA)
where:
Base-Base interactions energy: -373.879
where: short stacking energy: -143.260
Base-Backbone interact. energy: -0.002
local terms energy: -150.507837
where:
bonds (distance) C4'-P energy: -29.629
bonds (distance) P-C4' energy: -29.718
flat angles C4'-P-C4' energy: -29.233
flat angles P-C4'-P energy: -15.460
tors. eta vs tors. theta energy: -46.468
Dist. restrs. and SS energy: 0.423 (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: 1
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -511.392916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.392916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.769859 (E_RNA)
where:
Base-Base interactions energy: -392.022
where: short stacking energy: -153.497
Base-Backbone interact. energy: -0.038
local terms energy: -121.539744
where:
bonds (distance) C4'-P energy: -21.942
bonds (distance) P-C4' energy: -9.150
flat angles C4'-P-C4' energy: -28.345
flat angles P-C4'-P energy: -15.788
tors. eta vs tors. theta energy: -46.316
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -522.490464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.490464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.908390 (E_RNA)
where:
Base-Base interactions energy: -379.568
where: short stacking energy: -152.583
Base-Backbone interact. energy: -0.055
local terms energy: -144.285257
where:
bonds (distance) C4'-P energy: -24.943
bonds (distance) P-C4' energy: -25.972
flat angles C4'-P-C4' energy: -25.470
flat angles P-C4'-P energy: -22.966
tors. eta vs tors. theta energy: -44.934
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: 3
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -455.430631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.430631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.970284 (E_RNA)
where:
Base-Base interactions energy: -331.797
where: short stacking energy: -121.589
Base-Backbone interact. energy: 1.061
local terms energy: -126.234677
where:
bonds (distance) C4'-P energy: -22.448
bonds (distance) P-C4' energy: -24.841
flat angles C4'-P-C4' energy: -28.622
flat angles P-C4'-P energy: -14.552
tors. eta vs tors. theta energy: -35.771
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: 1, replica: 6
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -576.397853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.397853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.552372 (E_RNA)
where:
Base-Base interactions energy: -414.117
where: short stacking energy: -163.828
Base-Backbone interact. energy: -0.123
local terms energy: -162.311708
where:
bonds (distance) C4'-P energy: -29.451
bonds (distance) P-C4' energy: -27.862
flat angles C4'-P-C4' energy: -31.818
flat angles P-C4'-P energy: -23.455
tors. eta vs tors. theta energy: -49.725
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -569.850179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.850179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.119749 (E_RNA)
where:
Base-Base interactions energy: -408.101
where: short stacking energy: -164.887
Base-Backbone interact. energy: 3.653
local terms energy: -165.672104
where:
bonds (distance) C4'-P energy: -30.450
bonds (distance) P-C4' energy: -25.711
flat angles C4'-P-C4' energy: -33.590
flat angles P-C4'-P energy: -25.682
tors. eta vs tors. theta energy: -50.239
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: 3, replica: 4
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -560.421637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.421637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.508514 (E_RNA)
where:
Base-Base interactions energy: -402.416
where: short stacking energy: -160.884
Base-Backbone interact. energy: -0.002
local terms energy: -158.684059
where:
bonds (distance) C4'-P energy: -27.910
bonds (distance) P-C4' energy: -24.347
flat angles C4'-P-C4' energy: -29.593
flat angles P-C4'-P energy: -24.800
tors. eta vs tors. theta energy: -52.035
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -544.730460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.730460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.782937 (E_RNA)
where:
Base-Base interactions energy: -396.786
where: short stacking energy: -161.371
Base-Backbone interact. energy: -0.017
local terms energy: -148.257205
where:
bonds (distance) C4'-P energy: -21.986
bonds (distance) P-C4' energy: -21.454
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -26.812
tors. eta vs tors. theta energy: -49.205
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -539.776127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.776127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.362225 (E_RNA)
where:
Base-Base interactions energy: -393.720
where: short stacking energy: -154.263
Base-Backbone interact. energy: -0.042
local terms energy: -147.190358
where:
bonds (distance) C4'-P energy: -25.645
bonds (distance) P-C4' energy: -16.127
flat angles C4'-P-C4' energy: -32.451
flat angles P-C4'-P energy: -25.102
tors. eta vs tors. theta energy: -47.865
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -538.754015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.754015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.049979 (E_RNA)
where:
Base-Base interactions energy: -390.044
where: short stacking energy: -158.140
Base-Backbone interact. energy: -0.759
local terms energy: -148.429867
where:
bonds (distance) C4'-P energy: -28.945
bonds (distance) P-C4' energy: -23.413
flat angles C4'-P-C4' energy: -30.692
flat angles P-C4'-P energy: -16.446
tors. eta vs tors. theta energy: -48.935
Dist. restrs. and SS energy: 0.296 (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: 7
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -512.815255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.815255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.859568 (E_RNA)
where:
Base-Base interactions energy: -385.670
where: short stacking energy: -151.477
Base-Backbone interact. energy: -0.808
local terms energy: -126.382110
where:
bonds (distance) C4'-P energy: -20.813
bonds (distance) P-C4' energy: -11.312
flat angles C4'-P-C4' energy: -27.000
flat angles P-C4'-P energy: -23.005
tors. eta vs tors. theta energy: -44.252
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: 8, replica: 8
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -513.372654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.372654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.607604 (E_RNA)
where:
Base-Base interactions energy: -380.355
where: short stacking energy: -144.645
Base-Backbone interact. energy: -0.281
local terms energy: -132.972413
where:
bonds (distance) C4'-P energy: -19.478
bonds (distance) P-C4' energy: -17.073
flat angles C4'-P-C4' energy: -31.691
flat angles P-C4'-P energy: -20.645
tors. eta vs tors. theta energy: -44.085
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: 1
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -534.073841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.073841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.628141 (E_RNA)
where:
Base-Base interactions energy: -393.284
where: short stacking energy: -160.584
Base-Backbone interact. energy: -0.007
local terms energy: -141.578405
where:
bonds (distance) C4'-P energy: -20.150
bonds (distance) P-C4' energy: -25.565
flat angles C4'-P-C4' energy: -31.173
flat angles P-C4'-P energy: -15.440
tors. eta vs tors. theta energy: -49.252
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -481.604640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.604640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.020146 (E_RNA)
where:
Base-Base interactions energy: -350.499
where: short stacking energy: -133.162
Base-Backbone interact. energy: -0.443
local terms energy: -131.077515
where:
bonds (distance) C4'-P energy: -21.444
bonds (distance) P-C4' energy: -29.247
flat angles C4'-P-C4' energy: -27.349
flat angles P-C4'-P energy: -12.930
tors. eta vs tors. theta energy: -40.107
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: 1, replica: 9
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -584.821609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.821609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.854484 (E_RNA)
where:
Base-Base interactions energy: -415.924
where: short stacking energy: -164.608
Base-Backbone interact. energy: -0.038
local terms energy: -168.892694
where:
bonds (distance) C4'-P energy: -29.585
bonds (distance) P-C4' energy: -34.276
flat angles C4'-P-C4' energy: -32.434
flat angles P-C4'-P energy: -24.513
tors. eta vs tors. theta energy: -48.084
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -564.790846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.790846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.083840 (E_RNA)
where:
Base-Base interactions energy: -395.159
where: short stacking energy: -161.164
Base-Backbone interact. energy: -0.001
local terms energy: -169.923331
where:
bonds (distance) C4'-P energy: -30.945
bonds (distance) P-C4' energy: -27.233
flat angles C4'-P-C4' energy: -33.466
flat angles P-C4'-P energy: -27.328
tors. eta vs tors. theta energy: -50.952
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -557.920258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.920258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.306476 (E_RNA)
where:
Base-Base interactions energy: -402.450
where: short stacking energy: -160.821
Base-Backbone interact. energy: -0.002
local terms energy: -155.854466
where:
bonds (distance) C4'-P energy: -19.715
bonds (distance) P-C4' energy: -30.337
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -25.537
tors. eta vs tors. theta energy: -50.163
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -548.697205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.697205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.830587 (E_RNA)
where:
Base-Base interactions energy: -397.734
where: short stacking energy: -155.193
Base-Backbone interact. energy: -0.023
local terms energy: -151.074176
where:
bonds (distance) C4'-P energy: -27.564
bonds (distance) P-C4' energy: -31.935
flat angles C4'-P-C4' energy: -28.728
flat angles P-C4'-P energy: -15.206
tors. eta vs tors. theta energy: -47.642
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: 5, replica: 10
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -560.321249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.321249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.509727 (E_RNA)
where:
Base-Base interactions energy: -396.668
where: short stacking energy: -156.161
Base-Backbone interact. energy: -0.044
local terms energy: -165.705460
where:
bonds (distance) C4'-P energy: -30.669
bonds (distance) P-C4' energy: -29.219
flat angles C4'-P-C4' energy: -33.857
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -48.555
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -527.516173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.516173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.841064 (E_RNA)
where:
Base-Base interactions energy: -390.459
where: short stacking energy: -152.159
Base-Backbone interact. energy: 0.475
local terms energy: -137.856518
where:
bonds (distance) C4'-P energy: -19.936
bonds (distance) P-C4' energy: -24.851
flat angles C4'-P-C4' energy: -22.870
flat angles P-C4'-P energy: -26.042
tors. eta vs tors. theta energy: -44.157
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -531.304890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.304890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.973915 (E_RNA)
where:
Base-Base interactions energy: -387.306
where: short stacking energy: -154.774
Base-Backbone interact. energy: -0.298
local terms energy: -144.370355
where:
bonds (distance) C4'-P energy: -28.809
bonds (distance) P-C4' energy: -27.864
flat angles C4'-P-C4' energy: -26.799
flat angles P-C4'-P energy: -15.792
tors. eta vs tors. theta energy: -45.107
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -506.143694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.143694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.552576 (E_RNA)
where:
Base-Base interactions energy: -380.372
where: short stacking energy: -149.624
Base-Backbone interact. energy: -0.015
local terms energy: -126.165407
where:
bonds (distance) C4'-P energy: -21.180
bonds (distance) P-C4' energy: -19.383
flat angles C4'-P-C4' energy: -25.712
flat angles P-C4'-P energy: -14.968
tors. eta vs tors. theta energy: -44.922
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -470.421709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.421709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.202308 (E_RNA)
where:
Base-Base interactions energy: -348.533
where: short stacking energy: -136.723
Base-Backbone interact. energy: 1.467
local terms energy: -125.136634
where:
bonds (distance) C4'-P energy: -14.635
bonds (distance) P-C4' energy: -17.280
flat angles C4'-P-C4' energy: -33.667
flat angles P-C4'-P energy: -16.349
tors. eta vs tors. theta energy: -43.206
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -509.016070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.016070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.741224 (E_RNA)
where:
Base-Base interactions energy: -379.402
where: short stacking energy: -150.084
Base-Backbone interact. energy: 1.707
local terms energy: -132.375040
where:
bonds (distance) C4'-P energy: -15.061
bonds (distance) P-C4' energy: -20.666
flat angles C4'-P-C4' energy: -31.760
flat angles P-C4'-P energy: -17.516
tors. eta vs tors. theta energy: -47.372
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -572.891618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.891618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.320254 (E_RNA)
where:
Base-Base interactions energy: -411.562
where: short stacking energy: -164.963
Base-Backbone interact. energy: -0.002
local terms energy: -161.756325
where:
bonds (distance) C4'-P energy: -30.530
bonds (distance) P-C4' energy: -24.152
flat angles C4'-P-C4' energy: -32.258
flat angles P-C4'-P energy: -25.502
tors. eta vs tors. theta energy: -49.315
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: 2, replica: 4
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -568.261314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.261314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.442370 (E_RNA)
where:
Base-Base interactions energy: -410.156
where: short stacking energy: -163.024
Base-Backbone interact. energy: -0.005
local terms energy: -158.281862
where:
bonds (distance) C4'-P energy: -28.650
bonds (distance) P-C4' energy: -27.872
flat angles C4'-P-C4' energy: -31.012
flat angles P-C4'-P energy: -21.076
tors. eta vs tors. theta energy: -49.672
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: 6
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -557.472305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.472305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.760991 (E_RNA)
where:
Base-Base interactions energy: -393.813
where: short stacking energy: -152.592
Base-Backbone interact. energy: -0.002
local terms energy: -163.945379
where:
bonds (distance) C4'-P energy: -30.644
bonds (distance) P-C4' energy: -24.512
flat angles C4'-P-C4' energy: -30.873
flat angles P-C4'-P energy: -29.862
tors. eta vs tors. theta energy: -48.055
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: 4, replica: 10
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -550.598149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.598149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.296106 (E_RNA)
where:
Base-Base interactions energy: -394.400
where: short stacking energy: -157.456
Base-Backbone interact. energy: -0.056
local terms energy: -158.235765
where:
bonds (distance) C4'-P energy: -24.160
bonds (distance) P-C4' energy: -30.878
flat angles C4'-P-C4' energy: -34.512
flat angles P-C4'-P energy: -21.166
tors. eta vs tors. theta energy: -47.519
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -538.802977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.802977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.190463 (E_RNA)
where:
Base-Base interactions energy: -381.346
where: short stacking energy: -153.414
Base-Backbone interact. energy: -0.033
local terms energy: -157.811589
where:
bonds (distance) C4'-P energy: -25.782
bonds (distance) P-C4' energy: -29.078
flat angles C4'-P-C4' energy: -34.533
flat angles P-C4'-P energy: -21.416
tors. eta vs tors. theta energy: -47.002
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -534.306514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.306514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.483672 (E_RNA)
where:
Base-Base interactions energy: -377.235
where: short stacking energy: -142.437
Base-Backbone interact. energy: -0.026
local terms energy: -157.222945
where:
bonds (distance) C4'-P energy: -29.395
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -31.818
flat angles P-C4'-P energy: -24.109
tors. eta vs tors. theta energy: -43.545
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: 7, replica: 5
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -515.328915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.328915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.080923 (E_RNA)
where:
Base-Base interactions energy: -364.032
where: short stacking energy: -145.393
Base-Backbone interact. energy: -0.039
local terms energy: -152.010156
where:
bonds (distance) C4'-P energy: -25.534
bonds (distance) P-C4' energy: -32.563
flat angles C4'-P-C4' energy: -30.081
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -42.978
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: 7
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -530.396734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.396734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.583278 (E_RNA)
where:
Base-Base interactions energy: -383.616
where: short stacking energy: -148.761
Base-Backbone interact. energy: -0.001
local terms energy: -146.966763
where:
bonds (distance) C4'-P energy: -26.269
bonds (distance) P-C4' energy: -28.724
flat angles C4'-P-C4' energy: -28.575
flat angles P-C4'-P energy: -19.788
tors. eta vs tors. theta energy: -43.611
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: 9, replica: 3
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -467.502734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.502734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.721986 (E_RNA)
where:
Base-Base interactions energy: -341.577
where: short stacking energy: -122.827
Base-Backbone interact. energy: -0.470
local terms energy: -126.675306
where:
bonds (distance) C4'-P energy: -27.102
bonds (distance) P-C4' energy: -23.829
flat angles C4'-P-C4' energy: -23.058
flat angles P-C4'-P energy: -20.806
tors. eta vs tors. theta energy: -31.879
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -497.452429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.452429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.893937 (E_RNA)
where:
Base-Base interactions energy: -367.102
where: short stacking energy: -147.308
Base-Backbone interact. energy: -0.149
local terms energy: -133.215050
where:
bonds (distance) C4'-P energy: -20.465
bonds (distance) P-C4' energy: -23.285
flat angles C4'-P-C4' energy: -27.708
flat angles P-C4'-P energy: -16.141
tors. eta vs tors. theta energy: -45.615
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.572 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -571.120706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.120706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.532157 (E_RNA)
where:
Base-Base interactions energy: -401.738
where: short stacking energy: -160.287
Base-Backbone interact. energy: -0.000
local terms energy: -169.794165
where:
bonds (distance) C4'-P energy: -28.612
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -25.615
tors. eta vs tors. theta energy: -51.342
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: 9
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -566.257694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.257694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.411830 (E_RNA)
where:
Base-Base interactions energy: -405.688
where: short stacking energy: -164.014
Base-Backbone interact. energy: -0.001
local terms energy: -160.722576
where:
bonds (distance) C4'-P energy: -32.089
bonds (distance) P-C4' energy: -20.419
flat angles C4'-P-C4' energy: -33.072
flat angles P-C4'-P energy: -26.262
tors. eta vs tors. theta energy: -48.881
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: 10
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -560.526341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.526341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.892906 (E_RNA)
where:
Base-Base interactions energy: -400.868
where: short stacking energy: -154.429
Base-Backbone interact. energy: -0.246
local terms energy: -159.778981
where:
bonds (distance) C4'-P energy: -29.494
bonds (distance) P-C4' energy: -27.026
flat angles C4'-P-C4' energy: -33.248
flat angles P-C4'-P energy: -23.532
tors. eta vs tors. theta energy: -46.479
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: 6
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -556.075409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.075409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.879877 (E_RNA)
where:
Base-Base interactions energy: -401.503
where: short stacking energy: -163.347
Base-Backbone interact. energy: -0.212
local terms energy: -155.164202
where:
bonds (distance) C4'-P energy: -19.579
bonds (distance) P-C4' energy: -26.145
flat angles C4'-P-C4' energy: -34.954
flat angles P-C4'-P energy: -25.520
tors. eta vs tors. theta energy: -48.966
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -540.249451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.249451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.450425 (E_RNA)
where:
Base-Base interactions energy: -389.729
where: short stacking energy: -160.441
Base-Backbone interact. energy: -0.428
local terms energy: -150.461370
where:
bonds (distance) C4'-P energy: -24.959
bonds (distance) P-C4' energy: -23.501
flat angles C4'-P-C4' energy: -32.434
flat angles P-C4'-P energy: -21.538
tors. eta vs tors. theta energy: -48.030
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -550.247325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.247325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.362409 (E_RNA)
where:
Base-Base interactions energy: -399.872
where: short stacking energy: -155.729
Base-Backbone interact. energy: -0.132
local terms energy: -150.358421
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -25.289
flat angles C4'-P-C4' energy: -27.775
flat angles P-C4'-P energy: -23.240
tors. eta vs tors. theta energy: -46.532
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: 7, replica: 7
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -521.567645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.567645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.930506 (E_RNA)
where:
Base-Base interactions energy: -379.220
where: short stacking energy: -142.069
Base-Backbone interact. energy: -0.002
local terms energy: -142.708531
where:
bonds (distance) C4'-P energy: -19.932
bonds (distance) P-C4' energy: -24.796
flat angles C4'-P-C4' energy: -31.364
flat angles P-C4'-P energy: -20.992
tors. eta vs tors. theta energy: -45.625
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: 5
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -518.493749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.493749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.778037 (E_RNA)
where:
Base-Base interactions energy: -375.350
where: short stacking energy: -143.548
Base-Backbone interact. energy: -0.007
local terms energy: -143.421188
where:
bonds (distance) C4'-P energy: -23.403
bonds (distance) P-C4' energy: -26.348
flat angles C4'-P-C4' energy: -28.611
flat angles P-C4'-P energy: -22.910
tors. eta vs tors. theta energy: -42.149
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: 1
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -497.303757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.303757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.076171 (E_RNA)
where:
Base-Base interactions energy: -364.183
where: short stacking energy: -133.086
Base-Backbone interact. energy: -0.003
local terms energy: -134.221581
where:
bonds (distance) C4'-P energy: -22.129
bonds (distance) P-C4' energy: -22.931
flat angles C4'-P-C4' energy: -29.491
flat angles P-C4'-P energy: -17.440
tors. eta vs tors. theta energy: -42.231
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -460.542260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.542260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.378855 (E_RNA)
where:
Base-Base interactions energy: -326.186
where: short stacking energy: -128.700
Base-Backbone interact. energy: -0.581
local terms energy: -137.612178
where:
bonds (distance) C4'-P energy: -25.201
bonds (distance) P-C4' energy: -30.294
flat angles C4'-P-C4' energy: -26.134
flat angles P-C4'-P energy: -16.185
tors. eta vs tors. theta energy: -39.798
Dist. restrs. and SS energy: 3.837 (S_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: 445
Temperature: 0.900000
Total energy: -576.305634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.305634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.365788 (E_RNA)
where:
Base-Base interactions energy: -414.964
where: short stacking energy: -162.615
Base-Backbone interact. energy: -0.006
local terms energy: -161.396549
where:
bonds (distance) C4'-P energy: -26.112
bonds (distance) P-C4' energy: -31.589
flat angles C4'-P-C4' energy: -32.048
flat angles P-C4'-P energy: -22.250
tors. eta vs tors. theta energy: -49.399
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: 2, replica: 10
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -555.792644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.792644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.904763 (E_RNA)
where:
Base-Base interactions energy: -398.937
where: short stacking energy: -158.671
Base-Backbone interact. energy: -0.181
local terms energy: -156.787386
where:
bonds (distance) C4'-P energy: -28.793
bonds (distance) P-C4' energy: -26.202
flat angles C4'-P-C4' energy: -30.249
flat angles P-C4'-P energy: -25.218
tors. eta vs tors. theta energy: -46.326
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -552.266252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.266252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.393947 (E_RNA)
where:
Base-Base interactions energy: -396.710
where: short stacking energy: -156.328
Base-Backbone interact. energy: 0.139
local terms energy: -155.823041
where:
bonds (distance) C4'-P energy: -23.172
bonds (distance) P-C4' energy: -27.907
flat angles C4'-P-C4' energy: -32.789
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -48.286
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: 4, replica: 6
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -553.510985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.510985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.818938 (E_RNA)
where:
Base-Base interactions energy: -398.478
where: short stacking energy: -161.252
Base-Backbone interact. energy: -0.004
local terms energy: -155.337191
where:
bonds (distance) C4'-P energy: -26.036
bonds (distance) P-C4' energy: -24.294
flat angles C4'-P-C4' energy: -33.454
flat angles P-C4'-P energy: -20.828
tors. eta vs tors. theta energy: -50.725
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -542.617281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.617281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.676136 (E_RNA)
where:
Base-Base interactions energy: -395.111
where: short stacking energy: -149.282
Base-Backbone interact. energy: -0.049
local terms energy: -147.515877
where:
bonds (distance) C4'-P energy: -24.052
bonds (distance) P-C4' energy: -22.820
flat angles C4'-P-C4' energy: -30.045
flat angles P-C4'-P energy: -22.021
tors. eta vs tors. theta energy: -48.578
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: 6, replica: 8
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -529.803960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.803960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.420530 (E_RNA)
where:
Base-Base interactions energy: -386.968
where: short stacking energy: -160.328
Base-Backbone interact. energy: -0.000
local terms energy: -143.452467
where:
bonds (distance) C4'-P energy: -26.104
bonds (distance) P-C4' energy: -26.134
flat angles C4'-P-C4' energy: -31.027
flat angles P-C4'-P energy: -15.905
tors. eta vs tors. theta energy: -44.283
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -522.360056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.360056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.010987 (E_RNA)
where:
Base-Base interactions energy: -378.756
where: short stacking energy: -153.079
Base-Backbone interact. energy: -0.051
local terms energy: -144.203802
where:
bonds (distance) C4'-P energy: -21.105
bonds (distance) P-C4' energy: -28.152
flat angles C4'-P-C4' energy: -26.478
flat angles P-C4'-P energy: -24.343
tors. eta vs tors. theta energy: -44.125
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: 1
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -515.142508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.142508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.649743 (E_RNA)
where:
Base-Base interactions energy: -373.920
where: short stacking energy: -152.931
Base-Backbone interact. energy: -0.000
local terms energy: -143.635908
where:
bonds (distance) C4'-P energy: -17.133
bonds (distance) P-C4' energy: -23.249
flat angles C4'-P-C4' energy: -33.830
flat angles P-C4'-P energy: -19.023
tors. eta vs tors. theta energy: -50.401
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -498.696870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.696870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.545935 (E_RNA)
where:
Base-Base interactions energy: -366.986
where: short stacking energy: -143.335
Base-Backbone interact. energy: 0.109
local terms energy: -134.566954
where:
bonds (distance) C4'-P energy: -13.182
bonds (distance) P-C4' energy: -21.759
flat angles C4'-P-C4' energy: -26.410
flat angles P-C4'-P energy: -28.262
tors. eta vs tors. theta energy: -44.954
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -464.782550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.782550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.515713 (E_RNA)
where:
Base-Base interactions energy: -341.626
where: short stacking energy: -133.216
Base-Backbone interact. energy: -0.778
local terms energy: -124.111482
where:
bonds (distance) C4'-P energy: -19.503
bonds (distance) P-C4' energy: -18.567
flat angles C4'-P-C4' energy: -26.246
flat angles P-C4'-P energy: -25.059
tors. eta vs tors. theta energy: -34.735
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -569.727680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.727680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.919246 (E_RNA)
where:
Base-Base interactions energy: -409.511
where: short stacking energy: -160.895
Base-Backbone interact. energy: -0.037
local terms energy: -160.371853
where:
bonds (distance) C4'-P energy: -25.694
bonds (distance) P-C4' energy: -26.591
flat angles C4'-P-C4' energy: -33.713
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -51.196
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: 2, replica: 10
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -564.206190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.206190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.408787 (E_RNA)
where:
Base-Base interactions energy: -409.050
where: short stacking energy: -162.569
Base-Backbone interact. energy: -0.002
local terms energy: -155.357354
where:
bonds (distance) C4'-P energy: -27.523
bonds (distance) P-C4' energy: -27.652
flat angles C4'-P-C4' energy: -32.583
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -46.068
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: 6
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -558.040412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.040412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.590950 (E_RNA)
where:
Base-Base interactions energy: -406.619
where: short stacking energy: -159.197
Base-Backbone interact. energy: -0.000
local terms energy: -151.971759
where:
bonds (distance) C4'-P energy: -24.206
bonds (distance) P-C4' energy: -29.313
flat angles C4'-P-C4' energy: -29.863
flat angles P-C4'-P energy: -20.381
tors. eta vs tors. theta energy: -48.208
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -550.866467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.866467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.006605 (E_RNA)
where:
Base-Base interactions energy: -393.988
where: short stacking energy: -155.451
Base-Backbone interact. energy: -0.282
local terms energy: -156.897183
where:
bonds (distance) C4'-P energy: -28.976
bonds (distance) P-C4' energy: -26.051
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -23.798
tors. eta vs tors. theta energy: -47.948
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -550.089455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.089455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.542169 (E_RNA)
where:
Base-Base interactions energy: -398.238
where: short stacking energy: -164.224
Base-Backbone interact. energy: -0.058
local terms energy: -154.069976
where:
bonds (distance) C4'-P energy: -24.696
bonds (distance) P-C4' energy: -30.114
flat angles C4'-P-C4' energy: -30.250
flat angles P-C4'-P energy: -23.156
tors. eta vs tors. theta energy: -45.853
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -540.758258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.758258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.083857 (E_RNA)
where:
Base-Base interactions energy: -397.192
where: short stacking energy: -155.780
Base-Backbone interact. energy: -0.005
local terms energy: -143.886696
where:
bonds (distance) C4'-P energy: -21.188
bonds (distance) P-C4' energy: -29.493
flat angles C4'-P-C4' energy: -27.366
flat angles P-C4'-P energy: -18.305
tors. eta vs tors. theta energy: -47.535
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: 7, replica: 7
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -520.016642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.016642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.621971 (E_RNA)
where:
Base-Base interactions energy: -387.098
where: short stacking energy: -156.042
Base-Backbone interact. energy: -0.003
local terms energy: -133.521085
where:
bonds (distance) C4'-P energy: -16.785
bonds (distance) P-C4' energy: -23.222
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -15.895
tors. eta vs tors. theta energy: -49.251
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -531.921007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.921007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.188086 (E_RNA)
where:
Base-Base interactions energy: -391.632
where: short stacking energy: -158.508
Base-Backbone interact. energy: -0.024
local terms energy: -140.913272
where:
bonds (distance) C4'-P energy: -23.596
bonds (distance) P-C4' energy: -26.855
flat angles C4'-P-C4' energy: -28.495
flat angles P-C4'-P energy: -15.537
tors. eta vs tors. theta energy: -46.431
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -505.464419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.464419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.982859 (E_RNA)
where:
Base-Base interactions energy: -375.455
where: short stacking energy: -147.396
Base-Backbone interact. energy: -0.095
local terms energy: -131.634432
where:
bonds (distance) C4'-P energy: -14.043
bonds (distance) P-C4' energy: -27.051
flat angles C4'-P-C4' energy: -30.841
flat angles P-C4'-P energy: -18.799
tors. eta vs tors. theta energy: -40.901
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -426.280871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.280871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.871698 (E_RNA)
where:
Base-Base interactions energy: -320.049
where: short stacking energy: -115.308
Base-Backbone interact. energy: -0.163
local terms energy: -106.659429
where:
bonds (distance) C4'-P energy: -13.398
bonds (distance) P-C4' energy: -18.076
flat angles C4'-P-C4' energy: -23.209
flat angles P-C4'-P energy: -17.183
tors. eta vs tors. theta energy: -34.794
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -576.823718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.823718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.913253 (E_RNA)
where:
Base-Base interactions energy: -408.843
where: short stacking energy: -162.491
Base-Backbone interact. energy: -0.000
local terms energy: -169.164240
where:
bonds (distance) C4'-P energy: -28.603
bonds (distance) P-C4' energy: -29.196
flat angles C4'-P-C4' energy: -37.182
flat angles P-C4'-P energy: -24.213
tors. eta vs tors. theta energy: -49.971
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -569.795673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.795673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.901681 (E_RNA)
where:
Base-Base interactions energy: -401.470
where: short stacking energy: -162.798
Base-Backbone interact. energy: -0.011
local terms energy: -168.420171
where:
bonds (distance) C4'-P energy: -32.361
bonds (distance) P-C4' energy: -31.612
flat angles C4'-P-C4' energy: -30.642
flat angles P-C4'-P energy: -25.283
tors. eta vs tors. theta energy: -48.522
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: 10
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -540.726749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.726749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.188263 (E_RNA)
where:
Base-Base interactions energy: -391.764
where: short stacking energy: -146.763
Base-Backbone interact. energy: -0.124
local terms energy: -149.421015
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -28.555
flat angles C4'-P-C4' energy: -31.036
flat angles P-C4'-P energy: -19.340
tors. eta vs tors. theta energy: -42.789
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -563.644319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.644319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.911881 (E_RNA)
where:
Base-Base interactions energy: -402.790
where: short stacking energy: -158.856
Base-Backbone interact. energy: -0.003
local terms energy: -161.119047
where:
bonds (distance) C4'-P energy: -32.717
bonds (distance) P-C4' energy: -27.093
flat angles C4'-P-C4' energy: -32.376
flat angles P-C4'-P energy: -20.915
tors. eta vs tors. theta energy: -48.018
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -545.080627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.080627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.593622 (E_RNA)
where:
Base-Base interactions energy: -386.730
where: short stacking energy: -149.739
Base-Backbone interact. energy: -0.762
local terms energy: -158.101693
where:
bonds (distance) C4'-P energy: -25.208
bonds (distance) P-C4' energy: -28.809
flat angles C4'-P-C4' energy: -33.345
flat angles P-C4'-P energy: -23.016
tors. eta vs tors. theta energy: -47.724
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -528.711493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.711493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.861414 (E_RNA)
where:
Base-Base interactions energy: -389.639
where: short stacking energy: -155.468
Base-Backbone interact. energy: -0.026
local terms energy: -139.197162
where:
bonds (distance) C4'-P energy: -23.489
bonds (distance) P-C4' energy: -24.276
flat angles C4'-P-C4' energy: -24.283
flat angles P-C4'-P energy: -21.734
tors. eta vs tors. theta energy: -45.415
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: 2
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -527.163593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.163593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.766797 (E_RNA)
where:
Base-Base interactions energy: -382.223
where: short stacking energy: -149.735
Base-Backbone interact. energy: -0.041
local terms energy: -147.048658
where:
bonds (distance) C4'-P energy: -27.744
bonds (distance) P-C4' energy: -23.406
flat angles C4'-P-C4' energy: -29.033
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -44.764
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -513.962763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.962763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.566723 (E_RNA)
where:
Base-Base interactions energy: -377.990
where: short stacking energy: -143.634
Base-Backbone interact. energy: -0.018
local terms energy: -138.919529
where:
bonds (distance) C4'-P energy: -23.452
bonds (distance) P-C4' energy: -19.984
flat angles C4'-P-C4' energy: -30.870
flat angles P-C4'-P energy: -25.016
tors. eta vs tors. theta energy: -39.598
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -513.667859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.667859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.341285 (E_RNA)
where:
Base-Base interactions energy: -377.219
where: short stacking energy: -148.668
Base-Backbone interact. energy: 0.690
local terms energy: -137.923612
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -22.789
flat angles C4'-P-C4' energy: -28.308
flat angles P-C4'-P energy: -16.483
tors. eta vs tors. theta energy: -44.253
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -456.840526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.840526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.035169 (E_RNA)
where:
Base-Base interactions energy: -332.038
where: short stacking energy: -130.807
Base-Backbone interact. energy: 0.712
local terms energy: -127.709387
where:
bonds (distance) C4'-P energy: -18.212
bonds (distance) P-C4' energy: -28.755
flat angles C4'-P-C4' energy: -30.773
flat angles P-C4'-P energy: -13.004
tors. eta vs tors. theta energy: -36.964
Dist. restrs. and SS energy: 2.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -579.497919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.497919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.764855 (E_RNA)
where:
Base-Base interactions energy: -409.326
where: short stacking energy: -168.745
Base-Backbone interact. energy: -0.000
local terms energy: -170.564808
where:
bonds (distance) C4'-P energy: -26.972
bonds (distance) P-C4' energy: -31.699
flat angles C4'-P-C4' energy: -33.407
flat angles P-C4'-P energy: -27.570
tors. eta vs tors. theta energy: -50.917
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -576.278692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.278692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.956596 (E_RNA)
where:
Base-Base interactions energy: -407.532
where: short stacking energy: -167.704
Base-Backbone interact. energy: -0.178
local terms energy: -169.246131
where:
bonds (distance) C4'-P energy: -29.436
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -35.042
flat angles P-C4'-P energy: -25.417
tors. eta vs tors. theta energy: -50.345
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: 3, replica: 9
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -558.540280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.540280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.051538 (E_RNA)
where:
Base-Base interactions energy: -406.423
where: short stacking energy: -161.141
Base-Backbone interact. energy: -0.031
local terms energy: -152.597676
where:
bonds (distance) C4'-P energy: -26.178
bonds (distance) P-C4' energy: -25.768
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -48.593
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: 10
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -542.580591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.580591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.878165 (E_RNA)
where:
Base-Base interactions energy: -385.998
where: short stacking energy: -151.938
Base-Backbone interact. energy: -0.020
local terms energy: -156.989060
where:
bonds (distance) C4'-P energy: -26.914
bonds (distance) P-C4' energy: -27.203
flat angles C4'-P-C4' energy: -32.768
flat angles P-C4'-P energy: -21.085
tors. eta vs tors. theta energy: -49.019
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -540.056544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.056544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.397949 (E_RNA)
where:
Base-Base interactions energy: -374.366
where: short stacking energy: -149.355
Base-Backbone interact. energy: -0.176
local terms energy: -165.855609
where:
bonds (distance) C4'-P energy: -32.140
bonds (distance) P-C4' energy: -29.291
flat angles C4'-P-C4' energy: -31.420
flat angles P-C4'-P energy: -25.508
tors. eta vs tors. theta energy: -47.498
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: 448
Temperature: 1.150000
Total energy: -534.557693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.557693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.008402 (E_RNA)
where:
Base-Base interactions energy: -400.578
where: short stacking energy: -166.721
Base-Backbone interact. energy: -0.434
local terms energy: -133.995968
where:
bonds (distance) C4'-P energy: -26.461
bonds (distance) P-C4' energy: -15.388
flat angles C4'-P-C4' energy: -31.530
flat angles P-C4'-P energy: -14.679
tors. eta vs tors. theta energy: -45.938
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: 5
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -541.379779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.379779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.736023 (E_RNA)
where:
Base-Base interactions energy: -391.372
where: short stacking energy: -159.601
Base-Backbone interact. energy: 0.218
local terms energy: -150.899006
where:
bonds (distance) C4'-P energy: -22.149
bonds (distance) P-C4' energy: -25.092
flat angles C4'-P-C4' energy: -27.804
flat angles P-C4'-P energy: -25.273
tors. eta vs tors. theta energy: -50.581
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -524.649118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.649118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.017680 (E_RNA)
where:
Base-Base interactions energy: -375.277
where: short stacking energy: -143.478
Base-Backbone interact. energy: -0.636
local terms energy: -149.105119
where:
bonds (distance) C4'-P energy: -24.029
bonds (distance) P-C4' energy: -27.675
flat angles C4'-P-C4' energy: -29.443
flat angles P-C4'-P energy: -22.525
tors. eta vs tors. theta energy: -45.433
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: 448
Temperature: 1.300000
Total energy: -511.393772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.393772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.712735 (E_RNA)
where:
Base-Base interactions energy: -387.248
where: short stacking energy: -143.777
Base-Backbone interact. energy: -0.004
local terms energy: -124.461185
where:
bonds (distance) C4'-P energy: -18.478
bonds (distance) P-C4' energy: -23.020
flat angles C4'-P-C4' energy: -13.613
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -47.925
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: 10, replica: 3
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -455.892892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.892892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.837615 (E_RNA)
where:
Base-Base interactions energy: -335.209
where: short stacking energy: -133.039
Base-Backbone interact. energy: 1.618
local terms energy: -127.246637
where:
bonds (distance) C4'-P energy: -24.394
bonds (distance) P-C4' energy: -24.589
flat angles C4'-P-C4' energy: -25.543
flat angles P-C4'-P energy: -16.767
tors. eta vs tors. theta energy: -35.955
Dist. restrs. and SS energy: 4.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -569.338410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.338410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.413760 (E_RNA)
where:
Base-Base interactions energy: -406.816
where: short stacking energy: -157.987
Base-Backbone interact. energy: -0.006
local terms energy: -162.669341
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -31.506
flat angles C4'-P-C4' energy: -32.373
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -50.537
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -562.087651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.087651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.168102 (E_RNA)
where:
Base-Base interactions energy: -407.037
where: short stacking energy: -160.182
Base-Backbone interact. energy: -0.001
local terms energy: -155.130548
where:
bonds (distance) C4'-P energy: -21.279
bonds (distance) P-C4' energy: -29.377
flat angles C4'-P-C4' energy: -31.300
flat angles P-C4'-P energy: -25.724
tors. eta vs tors. theta energy: -47.451
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: 9
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -555.922901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.922901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.261705 (E_RNA)
where:
Base-Base interactions energy: -397.498
where: short stacking energy: -158.151
Base-Backbone interact. energy: -0.004
local terms energy: -158.759459
where:
bonds (distance) C4'-P energy: -28.996
bonds (distance) P-C4' energy: -27.993
flat angles C4'-P-C4' energy: -31.486
flat angles P-C4'-P energy: -23.297
tors. eta vs tors. theta energy: -46.987
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -561.987989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.987989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.381231 (E_RNA)
where:
Base-Base interactions energy: -402.516
where: short stacking energy: -159.734
Base-Backbone interact. energy: -0.010
local terms energy: -164.535058
where:
bonds (distance) C4'-P energy: -30.684
bonds (distance) P-C4' energy: -29.191
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -27.155
tors. eta vs tors. theta energy: -46.519
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.681 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -546.289415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.289415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.599310 (E_RNA)
where:
Base-Base interactions energy: -391.171
where: short stacking energy: -155.576
Base-Backbone interact. energy: -0.266
local terms energy: -155.162654
where:
bonds (distance) C4'-P energy: -31.082
bonds (distance) P-C4' energy: -25.691
flat angles C4'-P-C4' energy: -25.981
flat angles P-C4'-P energy: -23.675
tors. eta vs tors. theta energy: -48.734
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: 5
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -528.155027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.155027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.664290 (E_RNA)
where:
Base-Base interactions energy: -385.737
where: short stacking energy: -155.761
Base-Backbone interact. energy: -0.251
local terms energy: -144.249773
where:
bonds (distance) C4'-P energy: -21.530
bonds (distance) P-C4' energy: -27.772
flat angles C4'-P-C4' energy: -31.238
flat angles P-C4'-P energy: -18.247
tors. eta vs tors. theta energy: -45.462
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -537.545255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.545255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.669867 (E_RNA)
where:
Base-Base interactions energy: -391.318
where: short stacking energy: -154.393
Base-Backbone interact. energy: -0.007
local terms energy: -146.344783
where:
bonds (distance) C4'-P energy: -27.820
bonds (distance) P-C4' energy: -24.912
flat angles C4'-P-C4' energy: -30.131
flat angles P-C4'-P energy: -16.434
tors. eta vs tors. theta energy: -47.047
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: 2
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -518.662175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.662175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.654635 (E_RNA)
where:
Base-Base interactions energy: -371.250
where: short stacking energy: -144.194
Base-Backbone interact. energy: -0.006
local terms energy: -148.398655
where:
bonds (distance) C4'-P energy: -23.337
bonds (distance) P-C4' energy: -31.036
flat angles C4'-P-C4' energy: -27.105
flat angles P-C4'-P energy: -22.425
tors. eta vs tors. theta energy: -44.497
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -502.291278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.291278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.507187 (E_RNA)
where:
Base-Base interactions energy: -363.440
where: short stacking energy: -139.406
Base-Backbone interact. energy: -0.043
local terms energy: -139.023793
where:
bonds (distance) C4'-P energy: -22.152
bonds (distance) P-C4' energy: -21.865
flat angles C4'-P-C4' energy: -28.250
flat angles P-C4'-P energy: -22.148
tors. eta vs tors. theta energy: -44.608
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: 3
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -454.747227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.747227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.775859 (E_RNA)
where:
Base-Base interactions energy: -337.782
where: short stacking energy: -123.426
Base-Backbone interact. energy: -0.570
local terms energy: -118.424065
where:
bonds (distance) C4'-P energy: -18.487
bonds (distance) P-C4' energy: -25.380
flat angles C4'-P-C4' energy: -28.425
flat angles P-C4'-P energy: -11.022
tors. eta vs tors. theta energy: -35.109
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -576.808137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.808137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.957183 (E_RNA)
where:
Base-Base interactions energy: -406.892
where: short stacking energy: -158.855
Base-Backbone interact. energy: -0.482
local terms energy: -169.582838
where:
bonds (distance) C4'-P energy: -29.355
bonds (distance) P-C4' energy: -29.797
flat angles C4'-P-C4' energy: -34.063
flat angles P-C4'-P energy: -25.473
tors. eta vs tors. theta energy: -50.895
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: 4
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -561.358497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.358497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.568219 (E_RNA)
where:
Base-Base interactions energy: -404.564
where: short stacking energy: -163.218
Base-Backbone interact. energy: -0.004
local terms energy: -157.153915
where:
bonds (distance) C4'-P energy: -25.630
bonds (distance) P-C4' energy: -29.105
flat angles C4'-P-C4' energy: -32.585
flat angles P-C4'-P energy: -20.575
tors. eta vs tors. theta energy: -49.258
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -560.467530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.467530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.601372 (E_RNA)
where:
Base-Base interactions energy: -403.557
where: short stacking energy: -164.528
Base-Backbone interact. energy: -0.002
local terms energy: -157.041725
where:
bonds (distance) C4'-P energy: -26.880
bonds (distance) P-C4' energy: -28.471
flat angles C4'-P-C4' energy: -30.082
flat angles P-C4'-P energy: -23.070
tors. eta vs tors. theta energy: -48.539
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -553.339669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.339669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.766112 (E_RNA)
where:
Base-Base interactions energy: -403.327
where: short stacking energy: -158.583
Base-Backbone interact. energy: -0.008
local terms energy: -150.430608
where:
bonds (distance) C4'-P energy: -21.031
bonds (distance) P-C4' energy: -27.322
flat angles C4'-P-C4' energy: -32.291
flat angles P-C4'-P energy: -24.114
tors. eta vs tors. theta energy: -45.673
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -540.369183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.369183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.758679 (E_RNA)
where:
Base-Base interactions energy: -389.935
where: short stacking energy: -150.905
Base-Backbone interact. energy: -0.078
local terms energy: -150.745456
where:
bonds (distance) C4'-P energy: -27.579
bonds (distance) P-C4' energy: -27.254
flat angles C4'-P-C4' energy: -36.103
flat angles P-C4'-P energy: -16.841
tors. eta vs tors. theta energy: -42.968
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -529.685760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.685760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.216946 (E_RNA)
where:
Base-Base interactions energy: -390.419
where: short stacking energy: -156.709
Base-Backbone interact. energy: -0.004
local terms energy: -139.793458
where:
bonds (distance) C4'-P energy: -19.441
bonds (distance) P-C4' energy: -27.586
flat angles C4'-P-C4' energy: -26.814
flat angles P-C4'-P energy: -22.904
tors. eta vs tors. theta energy: -43.048
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: 7, replica: 2
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -524.085308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.085308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.235028 (E_RNA)
where:
Base-Base interactions energy: -386.592
where: short stacking energy: -153.780
Base-Backbone interact. energy: -0.025
local terms energy: -137.617896
where:
bonds (distance) C4'-P energy: -25.597
bonds (distance) P-C4' energy: -18.095
flat angles C4'-P-C4' energy: -30.896
flat angles P-C4'-P energy: -15.678
tors. eta vs tors. theta energy: -47.353
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: 8, replica: 8
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -523.785181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.785181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.277693 (E_RNA)
where:
Base-Base interactions energy: -383.872
where: short stacking energy: -151.193
Base-Backbone interact. energy: -0.239
local terms energy: -141.639554
where:
bonds (distance) C4'-P energy: -27.489
bonds (distance) P-C4' energy: -26.140
flat angles C4'-P-C4' energy: -27.702
flat angles P-C4'-P energy: -14.632
tors. eta vs tors. theta energy: -45.677
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -501.040818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.040818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.552008 (E_RNA)
where:
Base-Base interactions energy: -373.757
where: short stacking energy: -139.886
Base-Backbone interact. energy: -0.014
local terms energy: -127.781347
where:
bonds (distance) C4'-P energy: -15.496
bonds (distance) P-C4' energy: -20.239
flat angles C4'-P-C4' energy: -27.369
flat angles P-C4'-P energy: -19.334
tors. eta vs tors. theta energy: -45.343
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: 10, replica: 3
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -445.783116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.783116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.751323 (E_RNA)
where:
Base-Base interactions energy: -325.107
where: short stacking energy: -121.084
Base-Backbone interact. energy: -0.528
local terms energy: -121.116104
where:
bonds (distance) C4'-P energy: -24.767
bonds (distance) P-C4' energy: -18.692
flat angles C4'-P-C4' energy: -26.432
flat angles P-C4'-P energy: -17.617
tors. eta vs tors. theta energy: -33.608
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -567.127853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.127853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.373612 (E_RNA)
where:
Base-Base interactions energy: -404.955
where: short stacking energy: -160.095
Base-Backbone interact. energy: -0.003
local terms energy: -162.415231
where:
bonds (distance) C4'-P energy: -23.476
bonds (distance) P-C4' energy: -29.931
flat angles C4'-P-C4' energy: -33.840
flat angles P-C4'-P energy: -24.995
tors. eta vs tors. theta energy: -50.173
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -562.864159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.864159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.201925 (E_RNA)
where:
Base-Base interactions energy: -402.934
where: short stacking energy: -157.747
Base-Backbone interact. energy: 0.576
local terms energy: -160.843435
where:
bonds (distance) C4'-P energy: -26.376
bonds (distance) P-C4' energy: -30.808
flat angles C4'-P-C4' energy: -31.641
flat angles P-C4'-P energy: -22.918
tors. eta vs tors. theta energy: -49.100
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: 451
Temperature: 1.000000
Total energy: -557.721760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.721760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.910049 (E_RNA)
where:
Base-Base interactions energy: -400.267
where: short stacking energy: -156.323
Base-Backbone interact. energy: -0.004
local terms energy: -157.639196
where:
bonds (distance) C4'-P energy: -31.042
bonds (distance) P-C4' energy: -26.737
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -21.064
tors. eta vs tors. theta energy: -47.357
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: 5
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -559.742537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.742537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.978015 (E_RNA)
where:
Base-Base interactions energy: -396.932
where: short stacking energy: -159.640
Base-Backbone interact. energy: -0.001
local terms energy: -164.682384
where:
bonds (distance) C4'-P energy: -27.428
bonds (distance) P-C4' energy: -31.412
flat angles C4'-P-C4' energy: -31.246
flat angles P-C4'-P energy: -24.299
tors. eta vs tors. theta energy: -50.298
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -543.495414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.495414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.940588 (E_RNA)
where:
Base-Base interactions energy: -392.688
where: short stacking energy: -160.270
Base-Backbone interact. energy: -0.000
local terms energy: -151.252627
where:
bonds (distance) C4'-P energy: -20.768
bonds (distance) P-C4' energy: -26.144
flat angles C4'-P-C4' energy: -31.029
flat angles P-C4'-P energy: -26.348
tors. eta vs tors. theta energy: -46.964
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: 6, replica: 7
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -537.053460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.053460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.677000 (E_RNA)
where:
Base-Base interactions energy: -384.851
where: short stacking energy: -153.437
Base-Backbone interact. energy: -0.017
local terms energy: -152.809234
where:
bonds (distance) C4'-P energy: -28.130
bonds (distance) P-C4' energy: -26.792
flat angles C4'-P-C4' energy: -33.735
flat angles P-C4'-P energy: -19.899
tors. eta vs tors. theta energy: -44.253
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: 7, replica: 2
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -525.371121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.371121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.162069 (E_RNA)
where:
Base-Base interactions energy: -385.236
where: short stacking energy: -153.716
Base-Backbone interact. energy: -0.152
local terms energy: -140.773830
where:
bonds (distance) C4'-P energy: -23.938
bonds (distance) P-C4' energy: -21.465
flat angles C4'-P-C4' energy: -26.713
flat angles P-C4'-P energy: -21.375
tors. eta vs tors. theta energy: -47.284
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -515.566886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.566886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.278662 (E_RNA)
where:
Base-Base interactions energy: -376.776
where: short stacking energy: -147.713
Base-Backbone interact. energy: 1.426
local terms energy: -143.652049
where:
bonds (distance) C4'-P energy: -27.233
bonds (distance) P-C4' energy: -25.995
flat angles C4'-P-C4' energy: -31.315
flat angles P-C4'-P energy: -16.824
tors. eta vs tors. theta energy: -42.285
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.724 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -501.484629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.484629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.793209 (E_RNA)
where:
Base-Base interactions energy: -363.065
where: short stacking energy: -141.835
Base-Backbone interact. energy: -0.040
local terms energy: -138.688676
where:
bonds (distance) C4'-P energy: -23.370
bonds (distance) P-C4' energy: -31.621
flat angles C4'-P-C4' energy: -25.257
flat angles P-C4'-P energy: -17.521
tors. eta vs tors. theta energy: -40.919
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: 10, replica: 3
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -475.734786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.734786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.771162 (E_RNA)
where:
Base-Base interactions energy: -344.900
where: short stacking energy: -130.911
Base-Backbone interact. energy: -0.409
local terms energy: -131.461368
where:
bonds (distance) C4'-P energy: -24.457
bonds (distance) P-C4' energy: -23.412
flat angles C4'-P-C4' energy: -31.504
flat angles P-C4'-P energy: -15.864
tors. eta vs tors. theta energy: -36.225
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -565.387559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.387559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.449760 (E_RNA)
where:
Base-Base interactions energy: -400.135
where: short stacking energy: -156.414
Base-Backbone interact. energy: -0.225
local terms energy: -165.347035
where:
bonds (distance) C4'-P energy: -29.483
bonds (distance) P-C4' energy: -28.235
flat angles C4'-P-C4' energy: -32.856
flat angles P-C4'-P energy: -27.786
tors. eta vs tors. theta energy: -46.987
Dist. restrs. and SS energy: 0.062 (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: 6
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -567.096186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.096186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.530883 (E_RNA)
where:
Base-Base interactions energy: -408.153
where: short stacking energy: -161.193
Base-Backbone interact. energy: -0.021
local terms energy: -159.356885
where:
bonds (distance) C4'-P energy: -27.113
bonds (distance) P-C4' energy: -27.692
flat angles C4'-P-C4' energy: -32.166
flat angles P-C4'-P energy: -24.456
tors. eta vs tors. theta energy: -47.930
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -554.119919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.119919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.556008 (E_RNA)
where:
Base-Base interactions energy: -389.810
where: short stacking energy: -150.503
Base-Backbone interact. energy: -0.001
local terms energy: -164.744654
where:
bonds (distance) C4'-P energy: -31.592
bonds (distance) P-C4' energy: -26.996
flat angles C4'-P-C4' energy: -34.339
flat angles P-C4'-P energy: -23.866
tors. eta vs tors. theta energy: -47.952
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: 9
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -559.029856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.029856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.283293 (E_RNA)
where:
Base-Base interactions energy: -402.867
where: short stacking energy: -161.489
Base-Backbone interact. energy: -0.001
local terms energy: -156.415172
where:
bonds (distance) C4'-P energy: -26.538
bonds (distance) P-C4' energy: -27.805
flat angles C4'-P-C4' energy: -28.879
flat angles P-C4'-P energy: -23.914
tors. eta vs tors. theta energy: -49.278
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: 5, replica: 7
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -540.683053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.683053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.840479 (E_RNA)
where:
Base-Base interactions energy: -390.354
where: short stacking energy: -152.652
Base-Backbone interact. energy: 0.286
local terms energy: -150.772787
where:
bonds (distance) C4'-P energy: -25.774
bonds (distance) P-C4' energy: -26.996
flat angles C4'-P-C4' energy: -34.096
flat angles P-C4'-P energy: -17.236
tors. eta vs tors. theta energy: -46.670
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: 6, replica: 10
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -543.003411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.003411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.432136 (E_RNA)
where:
Base-Base interactions energy: -389.704
where: short stacking energy: -155.475
Base-Backbone interact. energy: 0.444
local terms energy: -154.696464
where:
bonds (distance) C4'-P energy: -29.949
bonds (distance) P-C4' energy: -23.994
flat angles C4'-P-C4' energy: -32.719
flat angles P-C4'-P energy: -19.493
tors. eta vs tors. theta energy: -48.541
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -530.739522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.739522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.190774 (E_RNA)
where:
Base-Base interactions energy: -376.954
where: short stacking energy: -144.241
Base-Backbone interact. energy: -0.001
local terms energy: -154.235651
where:
bonds (distance) C4'-P energy: -30.768
bonds (distance) P-C4' energy: -26.783
flat angles C4'-P-C4' energy: -27.141
flat angles P-C4'-P energy: -24.017
tors. eta vs tors. theta energy: -45.527
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: 8, replica: 2
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -523.289429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.289429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.884940 (E_RNA)
where:
Base-Base interactions energy: -378.180
where: short stacking energy: -146.032
Base-Backbone interact. energy: -0.224
local terms energy: -145.480289
where:
bonds (distance) C4'-P energy: -21.982
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -31.643
flat angles P-C4'-P energy: -19.920
tors. eta vs tors. theta energy: -45.345
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -441.941141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.941141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.246316 (E_RNA)
where:
Base-Base interactions energy: -324.015
where: short stacking energy: -113.107
Base-Backbone interact. energy: 0.615
local terms energy: -120.846384
where:
bonds (distance) C4'-P energy: -26.757
bonds (distance) P-C4' energy: -25.993
flat angles C4'-P-C4' energy: -21.770
flat angles P-C4'-P energy: -13.408
tors. eta vs tors. theta energy: -32.918
Dist. restrs. and SS energy: 2.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -511.444197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.444197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.901591 (E_RNA)
where:
Base-Base interactions energy: -375.549
where: short stacking energy: -149.795
Base-Backbone interact. energy: -0.002
local terms energy: -136.350416
where:
bonds (distance) C4'-P energy: -22.149
bonds (distance) P-C4' energy: -10.590
flat angles C4'-P-C4' energy: -30.715
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -49.105
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: 1, replica: 4
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -575.728710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.728710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.828105 (E_RNA)
where:
Base-Base interactions energy: -406.980
where: short stacking energy: -165.033
Base-Backbone interact. energy: -0.123
local terms energy: -169.766360
where:
bonds (distance) C4'-P energy: -28.376
bonds (distance) P-C4' energy: -34.229
flat angles C4'-P-C4' energy: -34.193
flat angles P-C4'-P energy: -24.295
tors. eta vs tors. theta energy: -48.673
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -572.144626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.144626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.343547 (E_RNA)
where:
Base-Base interactions energy: -404.006
where: short stacking energy: -164.178
Base-Backbone interact. energy: -0.009
local terms energy: -168.810860
where:
bonds (distance) C4'-P energy: -31.473
bonds (distance) P-C4' energy: -26.920
flat angles C4'-P-C4' energy: -34.634
flat angles P-C4'-P energy: -25.760
tors. eta vs tors. theta energy: -50.024
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -564.644227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.644227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.742241 (E_RNA)
where:
Base-Base interactions energy: -393.473
where: short stacking energy: -158.171
Base-Backbone interact. energy: -0.079
local terms energy: -171.189941
where:
bonds (distance) C4'-P energy: -28.855
bonds (distance) P-C4' energy: -35.621
flat angles C4'-P-C4' energy: -31.713
flat angles P-C4'-P energy: -27.166
tors. eta vs tors. theta energy: -47.834
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: 9
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -557.851457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.851457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.215315 (E_RNA)
where:
Base-Base interactions energy: -399.936
where: short stacking energy: -155.802
Base-Backbone interact. energy: -0.042
local terms energy: -158.237398
where:
bonds (distance) C4'-P energy: -28.975
bonds (distance) P-C4' energy: -22.605
flat angles C4'-P-C4' energy: -33.517
flat angles P-C4'-P energy: -25.415
tors. eta vs tors. theta energy: -47.726
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: 7
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -534.857544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.857544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.205581 (E_RNA)
where:
Base-Base interactions energy: -385.517
where: short stacking energy: -149.636
Base-Backbone interact. energy: -0.051
local terms energy: -149.637394
where:
bonds (distance) C4'-P energy: -19.768
bonds (distance) P-C4' energy: -25.284
flat angles C4'-P-C4' energy: -32.417
flat angles P-C4'-P energy: -22.299
tors. eta vs tors. theta energy: -49.870
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -521.249704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.249704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.995557 (E_RNA)
where:
Base-Base interactions energy: -376.333
where: short stacking energy: -142.437
Base-Backbone interact. energy: -0.004
local terms energy: -148.335615
where:
bonds (distance) C4'-P energy: -22.599
bonds (distance) P-C4' energy: -22.935
flat angles C4'-P-C4' energy: -32.940
flat angles P-C4'-P energy: -23.813
tors. eta vs tors. theta energy: -46.048
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.677 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -544.589280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.589280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.784164 (E_RNA)
where:
Base-Base interactions energy: -385.052
where: short stacking energy: -153.981
Base-Backbone interact. energy: -0.281
local terms energy: -159.451958
where:
bonds (distance) C4'-P energy: -29.116
bonds (distance) P-C4' energy: -26.045
flat angles C4'-P-C4' energy: -34.761
flat angles P-C4'-P energy: -22.382
tors. eta vs tors. theta energy: -47.147
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: 3
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -463.093391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.093391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.212519 (E_RNA)
where:
Base-Base interactions energy: -348.260
where: short stacking energy: -126.429
Base-Backbone interact. energy: 1.537
local terms energy: -121.489461
where:
bonds (distance) C4'-P energy: -20.348
bonds (distance) P-C4' energy: -20.095
flat angles C4'-P-C4' energy: -27.508
flat angles P-C4'-P energy: -19.112
tors. eta vs tors. theta energy: -34.427
Dist. restrs. and SS energy: 5.119 (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: 2
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -509.648246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.648246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.402901 (E_RNA)
where:
Base-Base interactions energy: -370.994
where: short stacking energy: -146.098
Base-Backbone interact. energy: -0.190
local terms energy: -139.219507
where:
bonds (distance) C4'-P energy: -14.118
bonds (distance) P-C4' energy: -30.358
flat angles C4'-P-C4' energy: -27.866
flat angles P-C4'-P energy: -19.519
tors. eta vs tors. theta energy: -47.358
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: 10, replica: 8
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -504.923691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.923691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.398296 (E_RNA)
where:
Base-Base interactions energy: -364.459
where: short stacking energy: -139.797
Base-Backbone interact. energy: -0.044
local terms energy: -140.895293
where:
bonds (distance) C4'-P energy: -22.584
bonds (distance) P-C4' energy: -26.691
flat angles C4'-P-C4' energy: -25.021
flat angles P-C4'-P energy: -18.559
tors. eta vs tors. theta energy: -48.040
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: 1, replica: 4
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -575.760756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.760756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.959084 (E_RNA)
where:
Base-Base interactions energy: -412.616
where: short stacking energy: -163.923
Base-Backbone interact. energy: -0.001
local terms energy: -163.342195
where:
bonds (distance) C4'-P energy: -27.545
bonds (distance) P-C4' energy: -28.268
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -25.094
tors. eta vs tors. theta energy: -49.023
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: 454
Temperature: 0.950000
Total energy: -572.285275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.285275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.847806 (E_RNA)
where:
Base-Base interactions energy: -406.744
where: short stacking energy: -162.442
Base-Backbone interact. energy: -0.239
local terms energy: -165.865224
where:
bonds (distance) C4'-P energy: -28.515
bonds (distance) P-C4' energy: -25.727
flat angles C4'-P-C4' energy: -33.812
flat angles P-C4'-P energy: -26.401
tors. eta vs tors. theta energy: -51.410
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -568.714664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.714664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.281773 (E_RNA)
where:
Base-Base interactions energy: -402.630
where: short stacking energy: -162.340
Base-Backbone interact. energy: -0.001
local terms energy: -166.651162
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -26.151
flat angles C4'-P-C4' energy: -35.358
flat angles P-C4'-P energy: -26.189
tors. eta vs tors. theta energy: -51.050
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -548.582284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.582284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.787197 (E_RNA)
where:
Base-Base interactions energy: -395.288
where: short stacking energy: -153.519
Base-Backbone interact. energy: -0.009
local terms energy: -153.490946
where:
bonds (distance) C4'-P energy: -25.199
bonds (distance) P-C4' energy: -29.316
flat angles C4'-P-C4' energy: -29.938
flat angles P-C4'-P energy: -20.474
tors. eta vs tors. theta energy: -48.564
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: 5, replica: 1
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -552.428827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.428827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.898562 (E_RNA)
where:
Base-Base interactions energy: -403.799
where: short stacking energy: -163.238
Base-Backbone interact. energy: -0.045
local terms energy: -149.054597
where:
bonds (distance) C4'-P energy: -20.173
bonds (distance) P-C4' energy: -29.138
flat angles C4'-P-C4' energy: -32.819
flat angles P-C4'-P energy: -17.155
tors. eta vs tors. theta energy: -49.770
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -542.708901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.708901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.156629 (E_RNA)
where:
Base-Base interactions energy: -400.548
where: short stacking energy: -158.957
Base-Backbone interact. energy: -0.045
local terms energy: -142.563776
where:
bonds (distance) C4'-P energy: -17.503
bonds (distance) P-C4' energy: -24.591
flat angles C4'-P-C4' energy: -31.872
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -47.629
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -529.913193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.913193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.290193 (E_RNA)
where:
Base-Base interactions energy: -380.949
where: short stacking energy: -149.733
Base-Backbone interact. energy: -0.014
local terms energy: -149.327042
where:
bonds (distance) C4'-P energy: -20.498
bonds (distance) P-C4' energy: -27.012
flat angles C4'-P-C4' energy: -34.259
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -46.965
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -447.942609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.942609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.858689 (E_RNA)
where:
Base-Base interactions energy: -328.824
where: short stacking energy: -118.013
Base-Backbone interact. energy: 0.256
local terms energy: -124.290796
where:
bonds (distance) C4'-P energy: -14.378
bonds (distance) P-C4' energy: -24.451
flat angles C4'-P-C4' energy: -32.436
flat angles P-C4'-P energy: -18.460
tors. eta vs tors. theta energy: -34.567
Dist. restrs. and SS energy: 4.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -511.105779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.105779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.415682 (E_RNA)
where:
Base-Base interactions energy: -368.124
where: short stacking energy: -147.999
Base-Backbone interact. energy: -0.908
local terms energy: -143.383068
where:
bonds (distance) C4'-P energy: -22.074
bonds (distance) P-C4' energy: -26.036
flat angles C4'-P-C4' energy: -28.981
flat angles P-C4'-P energy: -19.548
tors. eta vs tors. theta energy: -46.744
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -514.645787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.645787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.761316 (E_RNA)
where:
Base-Base interactions energy: -375.868
where: short stacking energy: -146.695
Base-Backbone interact. energy: -0.045
local terms energy: -138.848006
where:
bonds (distance) C4'-P energy: -16.423
bonds (distance) P-C4' energy: -22.931
flat angles C4'-P-C4' energy: -32.143
flat angles P-C4'-P energy: -19.151
tors. eta vs tors. theta energy: -48.199
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: 1, replica: 4
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -565.700674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.700674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.882602 (E_RNA)
where:
Base-Base interactions energy: -400.314
where: short stacking energy: -159.896
Base-Backbone interact. energy: -0.157
local terms energy: -165.411723
where:
bonds (distance) C4'-P energy: -30.220
bonds (distance) P-C4' energy: -26.327
flat angles C4'-P-C4' energy: -34.638
flat angles P-C4'-P energy: -24.187
tors. eta vs tors. theta energy: -50.040
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -568.011150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.011150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.110078 (E_RNA)
where:
Base-Base interactions energy: -411.080
where: short stacking energy: -165.660
Base-Backbone interact. energy: -0.283
local terms energy: -156.747879
where:
bonds (distance) C4'-P energy: -27.674
bonds (distance) P-C4' energy: -25.509
flat angles C4'-P-C4' energy: -32.073
flat angles P-C4'-P energy: -23.959
tors. eta vs tors. theta energy: -47.533
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: 5
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -559.853433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.853433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.123069 (E_RNA)
where:
Base-Base interactions energy: -399.016
where: short stacking energy: -155.716
Base-Backbone interact. energy: -0.741
local terms energy: -160.365740
where:
bonds (distance) C4'-P energy: -25.126
bonds (distance) P-C4' energy: -27.341
flat angles C4'-P-C4' energy: -31.433
flat angles P-C4'-P energy: -26.743
tors. eta vs tors. theta energy: -49.723
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: 1
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -551.583021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.583021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.227396 (E_RNA)
where:
Base-Base interactions energy: -399.061
where: short stacking energy: -160.070
Base-Backbone interact. energy: -0.001
local terms energy: -154.278052
where:
bonds (distance) C4'-P energy: -24.904
bonds (distance) P-C4' energy: -26.762
flat angles C4'-P-C4' energy: -33.609
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -46.905
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -534.833416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.833416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.115409 (E_RNA)
where:
Base-Base interactions energy: -389.073
where: short stacking energy: -150.576
Base-Backbone interact. energy: -0.709
local terms energy: -145.551030
where:
bonds (distance) C4'-P energy: -26.628
bonds (distance) P-C4' energy: -20.621
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -22.884
tors. eta vs tors. theta energy: -45.292
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -531.853566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.853566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.516247 (E_RNA)
where:
Base-Base interactions energy: -385.098
where: short stacking energy: -150.005
Base-Backbone interact. energy: -0.589
local terms energy: -146.829615
where:
bonds (distance) C4'-P energy: -24.664
bonds (distance) P-C4' energy: -21.216
flat angles C4'-P-C4' energy: -32.751
flat angles P-C4'-P energy: -22.658
tors. eta vs tors. theta energy: -45.540
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -525.020927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.020927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.731776 (E_RNA)
where:
Base-Base interactions energy: -378.268
where: short stacking energy: -148.283
Base-Backbone interact. energy: -0.068
local terms energy: -147.394884
where:
bonds (distance) C4'-P energy: -30.126
bonds (distance) P-C4' energy: -19.845
flat angles C4'-P-C4' energy: -32.534
flat angles P-C4'-P energy: -22.359
tors. eta vs tors. theta energy: -42.532
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -508.865191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.865191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.256795 (E_RNA)
where:
Base-Base interactions energy: -379.549
where: short stacking energy: -149.731
Base-Backbone interact. energy: -0.577
local terms energy: -129.130346
where:
bonds (distance) C4'-P energy: -19.209
bonds (distance) P-C4' energy: -18.325
flat angles C4'-P-C4' energy: -26.186
flat angles P-C4'-P energy: -18.042
tors. eta vs tors. theta energy: -47.369
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -471.407438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.407438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.275500 (E_RNA)
where:
Base-Base interactions energy: -339.670
where: short stacking energy: -120.850
Base-Backbone interact. energy: -0.546
local terms energy: -132.060128
where:
bonds (distance) C4'-P energy: -30.015
bonds (distance) P-C4' energy: -24.942
flat angles C4'-P-C4' energy: -24.962
flat angles P-C4'-P energy: -16.162
tors. eta vs tors. theta energy: -35.978
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: 2
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -501.805675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.805675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.933838 (E_RNA)
where:
Base-Base interactions energy: -367.796
where: short stacking energy: -143.899
Base-Backbone interact. energy: -0.007
local terms energy: -135.276371
where:
bonds (distance) C4'-P energy: -23.139
bonds (distance) P-C4' energy: -19.828
flat angles C4'-P-C4' energy: -29.007
flat angles P-C4'-P energy: -15.995
tors. eta vs tors. theta energy: -47.308
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -572.740916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.740916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.986669 (E_RNA)
where:
Base-Base interactions energy: -405.708
where: short stacking energy: -155.890
Base-Backbone interact. energy: -0.005
local terms energy: -167.273866
where:
bonds (distance) C4'-P energy: -32.280
bonds (distance) P-C4' energy: -27.116
flat angles C4'-P-C4' energy: -32.488
flat angles P-C4'-P energy: -24.520
tors. eta vs tors. theta energy: -50.870
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -566.096044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.096044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.357726 (E_RNA)
where:
Base-Base interactions energy: -406.183
where: short stacking energy: -163.098
Base-Backbone interact. energy: -0.317
local terms energy: -159.857575
where:
bonds (distance) C4'-P energy: -29.005
bonds (distance) P-C4' energy: -23.781
flat angles C4'-P-C4' energy: -33.369
flat angles P-C4'-P energy: -25.114
tors. eta vs tors. theta energy: -48.589
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: 3, replica: 1
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -568.396065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.396065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.958490 (E_RNA)
where:
Base-Base interactions energy: -397.963
where: short stacking energy: -161.840
Base-Backbone interact. energy: -0.211
local terms energy: -171.672869
where:
bonds (distance) C4'-P energy: -29.709
bonds (distance) P-C4' energy: -31.455
flat angles C4'-P-C4' energy: -35.706
flat angles P-C4'-P energy: -22.567
tors. eta vs tors. theta energy: -52.236
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -554.186487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.186487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.440875 (E_RNA)
where:
Base-Base interactions energy: -396.289
where: short stacking energy: -152.288
Base-Backbone interact. energy: -0.318
local terms energy: -157.933890
where:
bonds (distance) C4'-P energy: -27.513
bonds (distance) P-C4' energy: -27.226
flat angles C4'-P-C4' energy: -29.454
flat angles P-C4'-P energy: -26.493
tors. eta vs tors. theta energy: -47.248
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -538.649388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.649388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.996104 (E_RNA)
where:
Base-Base interactions energy: -382.277
where: short stacking energy: -155.729
Base-Backbone interact. energy: -0.032
local terms energy: -156.687193
where:
bonds (distance) C4'-P energy: -27.431
bonds (distance) P-C4' energy: -30.137
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -20.262
tors. eta vs tors. theta energy: -45.272
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -533.123961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.123961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.730186 (E_RNA)
where:
Base-Base interactions energy: -380.368
where: short stacking energy: -151.759
Base-Backbone interact. energy: -0.004
local terms energy: -153.928728
where:
bonds (distance) C4'-P energy: -24.707
bonds (distance) P-C4' energy: -28.609
flat angles C4'-P-C4' energy: -29.388
flat angles P-C4'-P energy: -22.950
tors. eta vs tors. theta energy: -48.274
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -525.973732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.973732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.904304 (E_RNA)
where:
Base-Base interactions energy: -387.464
where: short stacking energy: -151.641
Base-Backbone interact. energy: -0.283
local terms energy: -139.156814
where:
bonds (distance) C4'-P energy: -19.876
bonds (distance) P-C4' energy: -27.152
flat angles C4'-P-C4' energy: -28.860
flat angles P-C4'-P energy: -17.554
tors. eta vs tors. theta energy: -45.713
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -519.339949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.339949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.651980 (E_RNA)
where:
Base-Base interactions energy: -382.415
where: short stacking energy: -150.245
Base-Backbone interact. energy: -0.084
local terms energy: -137.152365
where:
bonds (distance) C4'-P energy: -17.253
bonds (distance) P-C4' energy: -27.774
flat angles C4'-P-C4' energy: -27.222
flat angles P-C4'-P energy: -21.244
tors. eta vs tors. theta energy: -43.659
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: 9, replica: 2
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -503.353524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.353524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.795400 (E_RNA)
where:
Base-Base interactions energy: -374.450
where: short stacking energy: -142.934
Base-Backbone interact. energy: 0.842
local terms energy: -131.344221
where:
bonds (distance) C4'-P energy: -14.591
bonds (distance) P-C4' energy: -21.606
flat angles C4'-P-C4' energy: -28.241
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -46.347
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -460.174463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.174463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.031178 (E_RNA)
where:
Base-Base interactions energy: -341.205
where: short stacking energy: -126.058
Base-Backbone interact. energy: -0.450
local terms energy: -119.375705
where:
bonds (distance) C4'-P energy: -27.170
bonds (distance) P-C4' energy: -21.954
flat angles C4'-P-C4' energy: -24.222
flat angles P-C4'-P energy: -10.675
tors. eta vs tors. theta energy: -35.355
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -574.514537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.514537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.591083 (E_RNA)
where:
Base-Base interactions energy: -405.804
where: short stacking energy: -158.721
Base-Backbone interact. energy: -0.043
local terms energy: -169.108298
where:
bonds (distance) C4'-P energy: -30.489
bonds (distance) P-C4' energy: -29.428
flat angles C4'-P-C4' energy: -34.686
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -49.812
Dist. restrs. and SS energy: 0.077 (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: 1
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -563.252089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.252089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.623390 (E_RNA)
where:
Base-Base interactions energy: -407.852
where: short stacking energy: -161.137
Base-Backbone interact. energy: -0.001
local terms energy: -156.416830
where:
bonds (distance) C4'-P energy: -28.412
bonds (distance) P-C4' energy: -22.552
flat angles C4'-P-C4' energy: -32.297
flat angles P-C4'-P energy: -24.962
tors. eta vs tors. theta energy: -48.193
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -569.472193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.472193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.714965 (E_RNA)
where:
Base-Base interactions energy: -404.723
where: short stacking energy: -161.043
Base-Backbone interact. energy: -0.137
local terms energy: -164.855061
where:
bonds (distance) C4'-P energy: -29.978
bonds (distance) P-C4' energy: -30.255
flat angles C4'-P-C4' energy: -28.349
flat angles P-C4'-P energy: -26.338
tors. eta vs tors. theta energy: -49.935
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: 4, replica: 10
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -547.874848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.874848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.060826 (E_RNA)
where:
Base-Base interactions energy: -391.406
where: short stacking energy: -155.702
Base-Backbone interact. energy: -0.671
local terms energy: -155.984320
where:
bonds (distance) C4'-P energy: -20.962
bonds (distance) P-C4' energy: -29.158
flat angles C4'-P-C4' energy: -35.176
flat angles P-C4'-P energy: -21.960
tors. eta vs tors. theta energy: -48.728
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: 457
Temperature: 1.100000
Total energy: -540.035615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.035615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.282489 (E_RNA)
where:
Base-Base interactions energy: -390.441
where: short stacking energy: -152.832
Base-Backbone interact. energy: 0.094
local terms energy: -149.936149
where:
bonds (distance) C4'-P energy: -26.953
bonds (distance) P-C4' energy: -29.223
flat angles C4'-P-C4' energy: -29.001
flat angles P-C4'-P energy: -17.555
tors. eta vs tors. theta energy: -47.205
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: 6, replica: 8
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -519.565908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.565908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.843866 (E_RNA)
where:
Base-Base interactions energy: -372.377
where: short stacking energy: -143.321
Base-Backbone interact. energy: -0.174
local terms energy: -148.055858
where:
bonds (distance) C4'-P energy: -26.678
bonds (distance) P-C4' energy: -25.332
flat angles C4'-P-C4' energy: -28.852
flat angles P-C4'-P energy: -21.520
tors. eta vs tors. theta energy: -45.674
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -526.903128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.903128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.180005 (E_RNA)
where:
Base-Base interactions energy: -382.566
where: short stacking energy: -149.475
Base-Backbone interact. energy: -0.001
local terms energy: -144.613198
where:
bonds (distance) C4'-P energy: -24.934
bonds (distance) P-C4' energy: -22.907
flat angles C4'-P-C4' energy: -29.199
flat angles P-C4'-P energy: -24.256
tors. eta vs tors. theta energy: -43.316
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -510.910048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.910048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.252496 (E_RNA)
where:
Base-Base interactions energy: -375.327
where: short stacking energy: -148.796
Base-Backbone interact. energy: -0.015
local terms energy: -136.133013
where:
bonds (distance) C4'-P energy: -18.849
bonds (distance) P-C4' energy: -24.930
flat angles C4'-P-C4' energy: -23.848
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -45.049
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -527.510788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.510788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.982428 (E_RNA)
where:
Base-Base interactions energy: -387.582
where: short stacking energy: -158.016
Base-Backbone interact. energy: -0.003
local terms energy: -140.397703
where:
bonds (distance) C4'-P energy: -18.539
bonds (distance) P-C4' energy: -25.150
flat angles C4'-P-C4' energy: -31.077
flat angles P-C4'-P energy: -20.111
tors. eta vs tors. theta energy: -45.520
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -484.392861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.392861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.778404 (E_RNA)
where:
Base-Base interactions energy: -347.891
where: short stacking energy: -130.808
Base-Backbone interact. energy: 0.642
local terms energy: -138.530050
where:
bonds (distance) C4'-P energy: -21.159
bonds (distance) P-C4' energy: -26.522
flat angles C4'-P-C4' energy: -32.220
flat angles P-C4'-P energy: -20.729
tors. eta vs tors. theta energy: -37.900
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -570.713360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.713360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.938873 (E_RNA)
where:
Base-Base interactions energy: -415.665
where: short stacking energy: -167.812
Base-Backbone interact. energy: -1.230
local terms energy: -154.563945
where:
bonds (distance) C4'-P energy: -29.098
bonds (distance) P-C4' energy: -17.441
flat angles C4'-P-C4' energy: -34.788
flat angles P-C4'-P energy: -21.041
tors. eta vs tors. theta energy: -52.196
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -563.211146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.211146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.335364 (E_RNA)
where:
Base-Base interactions energy: -401.068
where: short stacking energy: -162.717
Base-Backbone interact. energy: -0.036
local terms energy: -163.205347
where:
bonds (distance) C4'-P energy: -29.406
bonds (distance) P-C4' energy: -32.355
flat angles C4'-P-C4' energy: -32.307
flat angles P-C4'-P energy: -20.314
tors. eta vs tors. theta energy: -48.823
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -561.137603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.137603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.803628 (E_RNA)
where:
Base-Base interactions energy: -402.211
where: short stacking energy: -160.800
Base-Backbone interact. energy: -0.173
local terms energy: -159.419674
where:
bonds (distance) C4'-P energy: -26.956
bonds (distance) P-C4' energy: -30.030
flat angles C4'-P-C4' energy: -31.536
flat angles P-C4'-P energy: -20.492
tors. eta vs tors. theta energy: -50.405
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -556.640066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.640066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.928414 (E_RNA)
where:
Base-Base interactions energy: -395.835
where: short stacking energy: -158.248
Base-Backbone interact. energy: -0.001
local terms energy: -161.092836
where:
bonds (distance) C4'-P energy: -28.170
bonds (distance) P-C4' energy: -27.892
flat angles C4'-P-C4' energy: -33.322
flat angles P-C4'-P energy: -23.776
tors. eta vs tors. theta energy: -47.933
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: 8
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -538.689226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.689226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.911671 (E_RNA)
where:
Base-Base interactions energy: -397.321
where: short stacking energy: -156.616
Base-Backbone interact. energy: -0.033
local terms energy: -141.558435
where:
bonds (distance) C4'-P energy: -19.359
bonds (distance) P-C4' energy: -21.366
flat angles C4'-P-C4' energy: -30.810
flat angles P-C4'-P energy: -18.965
tors. eta vs tors. theta energy: -51.058
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -539.329543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.329543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.800176 (E_RNA)
where:
Base-Base interactions energy: -380.178
where: short stacking energy: -152.870
Base-Backbone interact. energy: -0.011
local terms energy: -159.626236
where:
bonds (distance) C4'-P energy: -26.628
bonds (distance) P-C4' energy: -28.353
flat angles C4'-P-C4' energy: -33.769
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -46.252
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -531.694372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.694372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.876899 (E_RNA)
where:
Base-Base interactions energy: -387.632
where: short stacking energy: -151.517
Base-Backbone interact. energy: -0.022
local terms energy: -144.222804
where:
bonds (distance) C4'-P energy: -23.733
bonds (distance) P-C4' energy: -27.647
flat angles C4'-P-C4' energy: -27.717
flat angles P-C4'-P energy: -18.311
tors. eta vs tors. theta energy: -46.815
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: 8, replica: 7
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -507.591216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.591216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.386229 (E_RNA)
where:
Base-Base interactions energy: -362.443
where: short stacking energy: -139.180
Base-Backbone interact. energy: 0.112
local terms energy: -146.314849
where:
bonds (distance) C4'-P energy: -23.490
bonds (distance) P-C4' energy: -27.828
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -20.160
tors. eta vs tors. theta energy: -45.277
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -511.072285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.072285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.545172 (E_RNA)
where:
Base-Base interactions energy: -372.926
where: short stacking energy: -149.784
Base-Backbone interact. energy: -0.037
local terms energy: -138.582085
where:
bonds (distance) C4'-P energy: -28.818
bonds (distance) P-C4' energy: -18.150
flat angles C4'-P-C4' energy: -26.815
flat angles P-C4'-P energy: -18.552
tors. eta vs tors. theta energy: -46.246
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: 3
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -433.566544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.566544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.937339 (E_RNA)
where:
Base-Base interactions energy: -311.567
where: short stacking energy: -113.903
Base-Backbone interact. energy: -0.250
local terms energy: -123.119836
where:
bonds (distance) C4'-P energy: -23.733
bonds (distance) P-C4' energy: -23.637
flat angles C4'-P-C4' energy: -26.930
flat angles P-C4'-P energy: -13.795
tors. eta vs tors. theta energy: -35.025
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -566.949658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.949658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.991827 (E_RNA)
where:
Base-Base interactions energy: -408.485
where: short stacking energy: -163.309
Base-Backbone interact. energy: -0.007
local terms energy: -158.500382
where:
bonds (distance) C4'-P energy: -29.208
bonds (distance) P-C4' energy: -26.450
flat angles C4'-P-C4' energy: -32.752
flat angles P-C4'-P energy: -23.024
tors. eta vs tors. theta energy: -47.066
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: 10
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -570.592438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.592438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.697328 (E_RNA)
where:
Base-Base interactions energy: -405.678
where: short stacking energy: -159.799
Base-Backbone interact. energy: -0.010
local terms energy: -165.009064
where:
bonds (distance) C4'-P energy: -28.064
bonds (distance) P-C4' energy: -28.713
flat angles C4'-P-C4' energy: -33.960
flat angles P-C4'-P energy: -25.096
tors. eta vs tors. theta energy: -49.176
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: 4
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -556.068027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.068027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.455655 (E_RNA)
where:
Base-Base interactions energy: -396.385
where: short stacking energy: -159.478
Base-Backbone interact. energy: -0.002
local terms energy: -160.069553
where:
bonds (distance) C4'-P energy: -29.751
bonds (distance) P-C4' energy: -30.528
flat angles C4'-P-C4' energy: -29.560
flat angles P-C4'-P energy: -21.941
tors. eta vs tors. theta energy: -48.290
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: 6
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -563.409618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.409618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.629300 (E_RNA)
where:
Base-Base interactions energy: -408.277
where: short stacking energy: -159.976
Base-Backbone interact. energy: -0.006
local terms energy: -155.346529
where:
bonds (distance) C4'-P energy: -18.850
bonds (distance) P-C4' energy: -29.633
flat angles C4'-P-C4' energy: -33.385
flat angles P-C4'-P energy: -26.109
tors. eta vs tors. theta energy: -47.369
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: 459
Temperature: 1.100000
Total energy: -547.459468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.459468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.139581 (E_RNA)
where:
Base-Base interactions energy: -396.191
where: short stacking energy: -155.450
Base-Backbone interact. energy: -0.240
local terms energy: -151.709164
where:
bonds (distance) C4'-P energy: -27.320
bonds (distance) P-C4' energy: -23.949
flat angles C4'-P-C4' energy: -29.573
flat angles P-C4'-P energy: -24.744
tors. eta vs tors. theta energy: -46.123
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: 5
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -538.616129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.616129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.979505 (E_RNA)
where:
Base-Base interactions energy: -387.004
where: short stacking energy: -154.004
Base-Backbone interact. energy: -0.011
local terms energy: -151.964409
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -25.157
flat angles C4'-P-C4' energy: -32.937
flat angles P-C4'-P energy: -20.450
tors. eta vs tors. theta energy: -48.649
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: 9
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -533.385413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.385413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.801817 (E_RNA)
where:
Base-Base interactions energy: -369.994
where: short stacking energy: -153.470
Base-Backbone interact. energy: -0.003
local terms energy: -163.805439
where:
bonds (distance) C4'-P energy: -29.604
bonds (distance) P-C4' energy: -28.567
flat angles C4'-P-C4' energy: -35.052
flat angles P-C4'-P energy: -21.737
tors. eta vs tors. theta energy: -48.845
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: 8, replica: 2
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -524.570691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.570691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.686767 (E_RNA)
where:
Base-Base interactions energy: -385.378
where: short stacking energy: -153.754
Base-Backbone interact. energy: -0.104
local terms energy: -139.204180
where:
bonds (distance) C4'-P energy: -14.323
bonds (distance) P-C4' energy: -23.688
flat angles C4'-P-C4' energy: -29.136
flat angles P-C4'-P energy: -23.103
tors. eta vs tors. theta energy: -48.954
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: 9, replica: 7
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -509.502123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.502123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.858162 (E_RNA)
where:
Base-Base interactions energy: -365.937
where: short stacking energy: -138.770
Base-Backbone interact. energy: -0.358
local terms energy: -143.563368
where:
bonds (distance) C4'-P energy: -21.504
bonds (distance) P-C4' energy: -31.831
flat angles C4'-P-C4' energy: -26.879
flat angles P-C4'-P energy: -19.637
tors. eta vs tors. theta energy: -43.712
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: 459
Temperature: 1.350000
Total energy: -422.168801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.168801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.976134 (E_RNA)
where:
Base-Base interactions energy: -309.214
where: short stacking energy: -105.918
Base-Backbone interact. energy: -0.362
local terms energy: -117.399866
where:
bonds (distance) C4'-P energy: -22.056
bonds (distance) P-C4' energy: -24.146
flat angles C4'-P-C4' energy: -26.273
flat angles P-C4'-P energy: -13.351
tors. eta vs tors. theta energy: -31.575
Dist. restrs. and SS energy: 4.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -583.070154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.070154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.288935 (E_RNA)
where:
Base-Base interactions energy: -408.425
where: short stacking energy: -162.643
Base-Backbone interact. energy: -0.006
local terms energy: -175.400070
where:
bonds (distance) C4'-P energy: -31.736
bonds (distance) P-C4' energy: -32.156
flat angles C4'-P-C4' energy: -34.324
flat angles P-C4'-P energy: -26.828
tors. eta vs tors. theta energy: -50.356
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -564.498710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.498710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.770273 (E_RNA)
where:
Base-Base interactions energy: -403.366
where: short stacking energy: -163.813
Base-Backbone interact. energy: -0.006
local terms energy: -161.653338
where:
bonds (distance) C4'-P energy: -26.073
bonds (distance) P-C4' energy: -27.787
flat angles C4'-P-C4' energy: -33.157
flat angles P-C4'-P energy: -24.920
tors. eta vs tors. theta energy: -49.717
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -562.147795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.147795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.433133 (E_RNA)
where:
Base-Base interactions energy: -410.557
where: short stacking energy: -165.726
Base-Backbone interact. energy: -0.000
local terms energy: -151.875527
where:
bonds (distance) C4'-P energy: -19.989
bonds (distance) P-C4' energy: -23.493
flat angles C4'-P-C4' energy: -31.840
flat angles P-C4'-P energy: -27.174
tors. eta vs tors. theta energy: -49.379
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -555.359907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.359907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.961447 (E_RNA)
where:
Base-Base interactions energy: -404.721
where: short stacking energy: -160.347
Base-Backbone interact. energy: -0.001
local terms energy: -151.437315
where:
bonds (distance) C4'-P energy: -22.389
bonds (distance) P-C4' energy: -27.544
flat angles C4'-P-C4' energy: -29.809
flat angles P-C4'-P energy: -21.326
tors. eta vs tors. theta energy: -50.370
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -530.177579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.177579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.732781 (E_RNA)
where:
Base-Base interactions energy: -378.554
where: short stacking energy: -151.889
Base-Backbone interact. energy: -0.043
local terms energy: -152.135794
where:
bonds (distance) C4'-P energy: -23.910
bonds (distance) P-C4' energy: -24.457
flat angles C4'-P-C4' energy: -33.084
flat angles P-C4'-P energy: -23.715
tors. eta vs tors. theta energy: -46.970
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: 5
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -530.157113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.157113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.596389 (E_RNA)
where:
Base-Base interactions energy: -384.105
where: short stacking energy: -156.176
Base-Backbone interact. energy: -0.004
local terms energy: -146.607957
where:
bonds (distance) C4'-P energy: -23.321
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -27.267
flat angles P-C4'-P energy: -22.453
tors. eta vs tors. theta energy: -47.350
Dist. restrs. and SS energy: 0.439 (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: 2
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -527.727677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.727677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.057674 (E_RNA)
where:
Base-Base interactions energy: -378.779
where: short stacking energy: -148.639
Base-Backbone interact. energy: -0.057
local terms energy: -149.738403
where:
bonds (distance) C4'-P energy: -23.627
bonds (distance) P-C4' energy: -29.005
flat angles C4'-P-C4' energy: -29.611
flat angles P-C4'-P energy: -23.823
tors. eta vs tors. theta energy: -43.672
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -527.420171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.420171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.404410 (E_RNA)
where:
Base-Base interactions energy: -393.589
where: short stacking energy: -153.874
Base-Backbone interact. energy: 1.183
local terms energy: -135.998668
where:
bonds (distance) C4'-P energy: -15.308
bonds (distance) P-C4' energy: -21.315
flat angles C4'-P-C4' energy: -30.850
flat angles P-C4'-P energy: -19.408
tors. eta vs tors. theta energy: -49.118
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -506.908797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.908797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.678033 (E_RNA)
where:
Base-Base interactions energy: -370.065
where: short stacking energy: -147.875
Base-Backbone interact. energy: 0.127
local terms energy: -138.310593
where:
bonds (distance) C4'-P energy: -17.915
bonds (distance) P-C4' energy: -20.016
flat angles C4'-P-C4' energy: -29.694
flat angles P-C4'-P energy: -23.777
tors. eta vs tors. theta energy: -46.908
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -438.688332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.688332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.243839 (E_RNA)
where:
Base-Base interactions energy: -317.314
where: short stacking energy: -116.502
Base-Backbone interact. energy: -0.073
local terms energy: -122.857106
where:
bonds (distance) C4'-P energy: -24.308
bonds (distance) P-C4' energy: -29.677
flat angles C4'-P-C4' energy: -22.418
flat angles P-C4'-P energy: -9.917
tors. eta vs tors. theta energy: -36.537
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -577.769963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.769963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.980330 (E_RNA)
where:
Base-Base interactions energy: -411.716
where: short stacking energy: -163.428
Base-Backbone interact. energy: -0.001
local terms energy: -166.263333
where:
bonds (distance) C4'-P energy: -29.750
bonds (distance) P-C4' energy: -29.616
flat angles C4'-P-C4' energy: -34.254
flat angles P-C4'-P energy: -23.837
tors. eta vs tors. theta energy: -48.807
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -566.880438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.880438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.312646 (E_RNA)
where:
Base-Base interactions energy: -406.240
where: short stacking energy: -166.119
Base-Backbone interact. energy: -0.011
local terms energy: -161.427921
where:
bonds (distance) C4'-P energy: -28.720
bonds (distance) P-C4' energy: -25.739
flat angles C4'-P-C4' energy: -33.119
flat angles P-C4'-P energy: -24.986
tors. eta vs tors. theta energy: -48.864
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -563.103792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.103792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.256154 (E_RNA)
where:
Base-Base interactions energy: -400.978
where: short stacking energy: -157.018
Base-Backbone interact. energy: -0.021
local terms energy: -162.256519
where:
bonds (distance) C4'-P energy: -30.238
bonds (distance) P-C4' energy: -29.716
flat angles C4'-P-C4' energy: -31.516
flat angles P-C4'-P energy: -24.478
tors. eta vs tors. theta energy: -46.308
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: 461
Temperature: 1.050000
Total energy: -551.002327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.002327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.251388 (E_RNA)
where:
Base-Base interactions energy: -392.579
where: short stacking energy: -154.809
Base-Backbone interact. energy: -0.531
local terms energy: -158.140781
where:
bonds (distance) C4'-P energy: -25.989
bonds (distance) P-C4' energy: -26.085
flat angles C4'-P-C4' energy: -33.100
flat angles P-C4'-P energy: -22.450
tors. eta vs tors. theta energy: -50.515
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: 5, replica: 8
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -544.146589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.146589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.364997 (E_RNA)
where:
Base-Base interactions energy: -391.124
where: short stacking energy: -152.884
Base-Backbone interact. energy: -0.002
local terms energy: -153.239561
where:
bonds (distance) C4'-P energy: -23.605
bonds (distance) P-C4' energy: -25.952
flat angles C4'-P-C4' energy: -26.947
flat angles P-C4'-P energy: -26.146
tors. eta vs tors. theta energy: -50.589
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: 6, replica: 2
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -538.307601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.307601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.135915 (E_RNA)
where:
Base-Base interactions energy: -386.691
where: short stacking energy: -153.890
Base-Backbone interact. energy: -0.004
local terms energy: -152.441076
where:
bonds (distance) C4'-P energy: -22.430
bonds (distance) P-C4' energy: -27.024
flat angles C4'-P-C4' energy: -34.181
flat angles P-C4'-P energy: -23.168
tors. eta vs tors. theta energy: -45.637
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -532.762999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.762999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.828863 (E_RNA)
where:
Base-Base interactions energy: -390.867
where: short stacking energy: -155.485
Base-Backbone interact. energy: -0.304
local terms energy: -141.657920
where:
bonds (distance) C4'-P energy: -20.252
bonds (distance) P-C4' energy: -23.072
flat angles C4'-P-C4' energy: -32.802
flat angles P-C4'-P energy: -18.949
tors. eta vs tors. theta energy: -46.583
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: 8, replica: 9
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -522.942100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.942100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.174704 (E_RNA)
where:
Base-Base interactions energy: -373.427
where: short stacking energy: -149.111
Base-Backbone interact. energy: -0.582
local terms energy: -149.165666
where:
bonds (distance) C4'-P energy: -23.647
bonds (distance) P-C4' energy: -26.892
flat angles C4'-P-C4' energy: -28.041
flat angles P-C4'-P energy: -21.045
tors. eta vs tors. theta energy: -49.540
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: 7
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -507.354726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.354726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.683840 (E_RNA)
where:
Base-Base interactions energy: -370.498
where: short stacking energy: -152.421
Base-Backbone interact. energy: 1.136
local terms energy: -138.321569
where:
bonds (distance) C4'-P energy: -26.305
bonds (distance) P-C4' energy: -17.849
flat angles C4'-P-C4' energy: -30.094
flat angles P-C4'-P energy: -17.898
tors. eta vs tors. theta energy: -46.176
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: 10, replica: 3
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -435.449099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.449099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.219905 (E_RNA)
where:
Base-Base interactions energy: -325.897
where: short stacking energy: -130.244
Base-Backbone interact. energy: -0.079
local terms energy: -120.244372
where:
bonds (distance) C4'-P energy: -24.764
bonds (distance) P-C4' energy: -20.672
flat angles C4'-P-C4' energy: -20.562
flat angles P-C4'-P energy: -20.700
tors. eta vs tors. theta energy: -33.547
Dist. restrs. and SS energy: 10.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -569.333625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.333625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.591570 (E_RNA)
where:
Base-Base interactions energy: -405.001
where: short stacking energy: -154.906
Base-Backbone interact. energy: -0.249
local terms energy: -164.341480
where:
bonds (distance) C4'-P energy: -31.925
bonds (distance) P-C4' energy: -27.356
flat angles C4'-P-C4' energy: -31.829
flat angles P-C4'-P energy: -24.408
tors. eta vs tors. theta energy: -48.824
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -564.063875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.063875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.263000 (E_RNA)
where:
Base-Base interactions energy: -409.645
where: short stacking energy: -165.247
Base-Backbone interact. energy: -0.003
local terms energy: -154.614141
where:
bonds (distance) C4'-P energy: -26.164
bonds (distance) P-C4' energy: -26.325
flat angles C4'-P-C4' energy: -29.367
flat angles P-C4'-P energy: -24.268
tors. eta vs tors. theta energy: -48.490
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -557.315949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.315949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.577637 (E_RNA)
where:
Base-Base interactions energy: -394.343
where: short stacking energy: -156.662
Base-Backbone interact. energy: -0.060
local terms energy: -163.174414
where:
bonds (distance) C4'-P energy: -27.327
bonds (distance) P-C4' energy: -32.820
flat angles C4'-P-C4' energy: -32.606
flat angles P-C4'-P energy: -23.725
tors. eta vs tors. theta energy: -46.697
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: 6
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -545.778896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.778896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.031300 (E_RNA)
where:
Base-Base interactions energy: -396.326
where: short stacking energy: -154.119
Base-Backbone interact. energy: -0.000
local terms energy: -149.704779
where:
bonds (distance) C4'-P energy: -29.260
bonds (distance) P-C4' energy: -22.720
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -21.226
tors. eta vs tors. theta energy: -46.749
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: 2
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -553.147457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.147457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.427772 (E_RNA)
where:
Base-Base interactions energy: -397.041
where: short stacking energy: -155.495
Base-Backbone interact. energy: -0.166
local terms energy: -157.220527
where:
bonds (distance) C4'-P energy: -28.007
bonds (distance) P-C4' energy: -25.493
flat angles C4'-P-C4' energy: -30.374
flat angles P-C4'-P energy: -25.116
tors. eta vs tors. theta energy: -48.231
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -524.291051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.291051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.001488 (E_RNA)
where:
Base-Base interactions energy: -383.013
where: short stacking energy: -149.933
Base-Backbone interact. energy: -0.004
local terms energy: -141.983993
where:
bonds (distance) C4'-P energy: -17.163
bonds (distance) P-C4' energy: -28.664
flat angles C4'-P-C4' energy: -29.581
flat angles P-C4'-P energy: -20.392
tors. eta vs tors. theta energy: -46.183
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -525.374342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.374342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.145654 (E_RNA)
where:
Base-Base interactions energy: -380.437
where: short stacking energy: -152.398
Base-Backbone interact. energy: -0.208
local terms energy: -145.500285
where:
bonds (distance) C4'-P energy: -20.034
bonds (distance) P-C4' energy: -24.169
flat angles C4'-P-C4' energy: -29.295
flat angles P-C4'-P energy: -22.159
tors. eta vs tors. theta energy: -49.843
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -505.887588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.887588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.325477 (E_RNA)
where:
Base-Base interactions energy: -377.382
where: short stacking energy: -145.894
Base-Backbone interact. energy: -0.019
local terms energy: -128.924581
where:
bonds (distance) C4'-P energy: -20.207
bonds (distance) P-C4' energy: -17.323
flat angles C4'-P-C4' energy: -30.643
flat angles P-C4'-P energy: -17.836
tors. eta vs tors. theta energy: -42.916
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: 7
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -501.453810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.453810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.380937 (E_RNA)
where:
Base-Base interactions energy: -364.878
where: short stacking energy: -148.835
Base-Backbone interact. energy: -0.022
local terms energy: -137.480159
where:
bonds (distance) C4'-P energy: -19.397
bonds (distance) P-C4' energy: -29.254
flat angles C4'-P-C4' energy: -24.092
flat angles P-C4'-P energy: -23.548
tors. eta vs tors. theta energy: -41.188
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: 10, replica: 3
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -416.465077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.465077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.702643 (E_RNA)
where:
Base-Base interactions energy: -312.311
where: short stacking energy: -107.337
Base-Backbone interact. energy: -0.019
local terms energy: -108.372515
where:
bonds (distance) C4'-P energy: -21.975
bonds (distance) P-C4' energy: -17.687
flat angles C4'-P-C4' energy: -23.958
flat angles P-C4'-P energy: -18.033
tors. eta vs tors. theta energy: -26.720
Dist. restrs. and SS energy: 4.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -572.573629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.573629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.187153 (E_RNA)
where:
Base-Base interactions energy: -408.041
where: short stacking energy: -165.193
Base-Backbone interact. energy: -0.725
local terms energy: -164.420587
where:
bonds (distance) C4'-P energy: -28.579
bonds (distance) P-C4' energy: -27.599
flat angles C4'-P-C4' energy: -32.263
flat angles P-C4'-P energy: -25.164
tors. eta vs tors. theta energy: -50.816
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -575.094858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.094858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.396154 (E_RNA)
where:
Base-Base interactions energy: -414.158
where: short stacking energy: -163.679
Base-Backbone interact. energy: -0.232
local terms energy: -161.005515
where:
bonds (distance) C4'-P energy: -25.741
bonds (distance) P-C4' energy: -30.456
flat angles C4'-P-C4' energy: -31.845
flat angles P-C4'-P energy: -22.129
tors. eta vs tors. theta energy: -50.835
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: 10
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -565.666206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.666206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.051451 (E_RNA)
where:
Base-Base interactions energy: -405.470
where: short stacking energy: -167.107
Base-Backbone interact. energy: -0.010
local terms energy: -160.571436
where:
bonds (distance) C4'-P energy: -26.332
bonds (distance) P-C4' energy: -24.900
flat angles C4'-P-C4' energy: -34.543
flat angles P-C4'-P energy: -26.712
tors. eta vs tors. theta energy: -48.084
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: 6
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -536.885104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.885104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.287111 (E_RNA)
where:
Base-Base interactions energy: -390.967
where: short stacking energy: -154.718
Base-Backbone interact. energy: -0.256
local terms energy: -146.063923
where:
bonds (distance) C4'-P energy: -25.907
bonds (distance) P-C4' energy: -31.218
flat angles C4'-P-C4' energy: -31.429
flat angles P-C4'-P energy: -12.587
tors. eta vs tors. theta energy: -44.923
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -554.256300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.256300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.058652 (E_RNA)
where:
Base-Base interactions energy: -399.859
where: short stacking energy: -163.698
Base-Backbone interact. energy: -0.003
local terms energy: -155.630819
where:
bonds (distance) C4'-P energy: -24.754
bonds (distance) P-C4' energy: -28.044
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -22.024
tors. eta vs tors. theta energy: -49.478
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -533.149017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.149017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.652298 (E_RNA)
where:
Base-Base interactions energy: -383.356
where: short stacking energy: -148.499
Base-Backbone interact. energy: -0.002
local terms energy: -150.294570
where:
bonds (distance) C4'-P energy: -11.894
bonds (distance) P-C4' energy: -33.789
flat angles C4'-P-C4' energy: -31.848
flat angles P-C4'-P energy: -25.616
tors. eta vs tors. theta energy: -47.148
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -531.274044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.274044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.941173 (E_RNA)
where:
Base-Base interactions energy: -378.743
where: short stacking energy: -150.297
Base-Backbone interact. energy: 0.114
local terms energy: -153.311478
where:
bonds (distance) C4'-P energy: -27.840
bonds (distance) P-C4' energy: -29.380
flat angles C4'-P-C4' energy: -30.110
flat angles P-C4'-P energy: -20.212
tors. eta vs tors. theta energy: -45.769
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: 7
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -517.849642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.849642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.162355 (E_RNA)
where:
Base-Base interactions energy: -385.482
where: short stacking energy: -148.749
Base-Backbone interact. energy: -0.041
local terms energy: -132.639298
where:
bonds (distance) C4'-P energy: -17.407
bonds (distance) P-C4' energy: -24.253
flat angles C4'-P-C4' energy: -27.315
flat angles P-C4'-P energy: -19.924
tors. eta vs tors. theta energy: -43.741
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -507.873258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.873258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.314869 (E_RNA)
where:
Base-Base interactions energy: -374.267
where: short stacking energy: -146.014
Base-Backbone interact. energy: -0.022
local terms energy: -134.067379
where:
bonds (distance) C4'-P energy: -17.719
bonds (distance) P-C4' energy: -20.085
flat angles C4'-P-C4' energy: -26.019
flat angles P-C4'-P energy: -25.244
tors. eta vs tors. theta energy: -45.000
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -394.532878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.532878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.844201 (E_RNA)
where:
Base-Base interactions energy: -288.493
where: short stacking energy: -100.143
Base-Backbone interact. energy: 0.260
local terms energy: -109.611115
where:
bonds (distance) C4'-P energy: -22.858
bonds (distance) P-C4' energy: -18.549
flat angles C4'-P-C4' energy: -22.321
flat angles P-C4'-P energy: -17.616
tors. eta vs tors. theta energy: -28.267
Dist. restrs. and SS energy: 3.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -579.505610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.505610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.665381 (E_RNA)
where:
Base-Base interactions energy: -410.655
where: short stacking energy: -169.209
Base-Backbone interact. energy: -0.001
local terms energy: -170.020445
where:
bonds (distance) C4'-P energy: -29.491
bonds (distance) P-C4' energy: -30.675
flat angles C4'-P-C4' energy: -30.765
flat angles P-C4'-P energy: -28.691
tors. eta vs tors. theta energy: -50.398
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -573.066935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.066935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.556181 (E_RNA)
where:
Base-Base interactions energy: -403.806
where: short stacking energy: -162.016
Base-Backbone interact. energy: -0.002
local terms energy: -169.748972
where:
bonds (distance) C4'-P energy: -33.094
bonds (distance) P-C4' energy: -31.020
flat angles C4'-P-C4' energy: -31.088
flat angles P-C4'-P energy: -25.244
tors. eta vs tors. theta energy: -49.303
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -551.660406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.660406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.645607 (E_RNA)
where:
Base-Base interactions energy: -396.570
where: short stacking energy: -160.350
Base-Backbone interact. energy: -0.011
local terms energy: -156.064841
where:
bonds (distance) C4'-P energy: -28.738
bonds (distance) P-C4' energy: -28.259
flat angles C4'-P-C4' energy: -32.314
flat angles P-C4'-P energy: -16.773
tors. eta vs tors. theta energy: -49.981
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -555.574587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.574587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.644683 (E_RNA)
where:
Base-Base interactions energy: -406.619
where: short stacking energy: -160.434
Base-Backbone interact. energy: -0.004
local terms energy: -149.021566
where:
bonds (distance) C4'-P energy: -24.897
bonds (distance) P-C4' energy: -24.310
flat angles C4'-P-C4' energy: -31.475
flat angles P-C4'-P energy: -19.316
tors. eta vs tors. theta energy: -49.023
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: 8
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -535.970696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.970696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.146117 (E_RNA)
where:
Base-Base interactions energy: -391.536
where: short stacking energy: -154.095
Base-Backbone interact. energy: -0.149
local terms energy: -144.460409
where:
bonds (distance) C4'-P energy: -25.710
bonds (distance) P-C4' energy: -24.851
flat angles C4'-P-C4' energy: -24.086
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -46.303
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: 2
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -537.962754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.962754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.597188 (E_RNA)
where:
Base-Base interactions energy: -386.223
where: short stacking energy: -152.053
Base-Backbone interact. energy: -0.002
local terms energy: -152.372209
where:
bonds (distance) C4'-P energy: -24.704
bonds (distance) P-C4' energy: -25.719
flat angles C4'-P-C4' energy: -29.939
flat angles P-C4'-P energy: -24.260
tors. eta vs tors. theta energy: -47.751
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: 7, replica: 7
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -515.849324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.849324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.555153 (E_RNA)
where:
Base-Base interactions energy: -381.646
where: short stacking energy: -144.718
Base-Backbone interact. energy: 0.080
local terms energy: -134.989314
where:
bonds (distance) C4'-P energy: -17.324
bonds (distance) P-C4' energy: -23.268
flat angles C4'-P-C4' energy: -29.891
flat angles P-C4'-P energy: -17.097
tors. eta vs tors. theta energy: -47.409
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -517.761525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.761525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.136072 (E_RNA)
where:
Base-Base interactions energy: -379.576
where: short stacking energy: -145.038
Base-Backbone interact. energy: 2.007
local terms energy: -140.566623
where:
bonds (distance) C4'-P energy: -23.163
bonds (distance) P-C4' energy: -14.529
flat angles C4'-P-C4' energy: -32.341
flat angles P-C4'-P energy: -24.258
tors. eta vs tors. theta energy: -46.276
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: 5
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -493.304075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.304075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.715135 (E_RNA)
where:
Base-Base interactions energy: -374.607
where: short stacking energy: -149.614
Base-Backbone interact. energy: -0.134
local terms energy: -118.974976
where:
bonds (distance) C4'-P energy: -21.242
bonds (distance) P-C4' energy: -13.142
flat angles C4'-P-C4' energy: -24.801
flat angles P-C4'-P energy: -17.829
tors. eta vs tors. theta energy: -41.960
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -417.362618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.362618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.079445 (E_RNA)
where:
Base-Base interactions energy: -287.272
where: short stacking energy: -111.109
Base-Backbone interact. energy: -0.003
local terms energy: -136.804329
where:
bonds (distance) C4'-P energy: -29.158
bonds (distance) P-C4' energy: -25.222
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -19.000
tors. eta vs tors. theta energy: -33.952
Dist. restrs. and SS energy: 6.717 (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: 4
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -574.677004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.677004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.741689 (E_RNA)
where:
Base-Base interactions energy: -411.959
where: short stacking energy: -168.105
Base-Backbone interact. energy: -0.026
local terms energy: -162.756695
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -29.146
flat angles C4'-P-C4' energy: -34.166
flat angles P-C4'-P energy: -21.111
tors. eta vs tors. theta energy: -50.001
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: 2, replica: 6
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -554.613990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.613990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.893422 (E_RNA)
where:
Base-Base interactions energy: -400.005
where: short stacking energy: -160.755
Base-Backbone interact. energy: -0.001
local terms energy: -154.887390
where:
bonds (distance) C4'-P energy: -27.574
bonds (distance) P-C4' energy: -28.028
flat angles C4'-P-C4' energy: -27.721
flat angles P-C4'-P energy: -21.978
tors. eta vs tors. theta energy: -49.586
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: 1
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -569.590639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.590639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.876191 (E_RNA)
where:
Base-Base interactions energy: -409.747
where: short stacking energy: -163.660
Base-Backbone interact. energy: -0.000
local terms energy: -160.128951
where:
bonds (distance) C4'-P energy: -24.740
bonds (distance) P-C4' energy: -22.488
flat angles C4'-P-C4' energy: -32.686
flat angles P-C4'-P energy: -29.666
tors. eta vs tors. theta energy: -50.549
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -542.011995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.011995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.278694 (E_RNA)
where:
Base-Base interactions energy: -395.778
where: short stacking energy: -159.644
Base-Backbone interact. energy: -0.107
local terms energy: -146.393644
where:
bonds (distance) C4'-P energy: -19.789
bonds (distance) P-C4' energy: -29.623
flat angles C4'-P-C4' energy: -28.006
flat angles P-C4'-P energy: -21.870
tors. eta vs tors. theta energy: -47.105
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -550.911617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.911617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.013943 (E_RNA)
where:
Base-Base interactions energy: -400.418
where: short stacking energy: -158.103
Base-Backbone interact. energy: -0.004
local terms energy: -153.661489
where:
bonds (distance) C4'-P energy: -22.181
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -30.516
flat angles P-C4'-P energy: -22.622
tors. eta vs tors. theta energy: -49.504
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.069 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -537.595152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.595152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.821893 (E_RNA)
where:
Base-Base interactions energy: -385.505
where: short stacking energy: -150.816
Base-Backbone interact. energy: -0.090
local terms energy: -152.227273
where:
bonds (distance) C4'-P energy: -27.176
bonds (distance) P-C4' energy: -31.839
flat angles C4'-P-C4' energy: -30.024
flat angles P-C4'-P energy: -19.742
tors. eta vs tors. theta energy: -43.446
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -525.490311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.490311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.775611 (E_RNA)
where:
Base-Base interactions energy: -378.927
where: short stacking energy: -152.087
Base-Backbone interact. energy: -0.187
local terms energy: -146.662220
where:
bonds (distance) C4'-P energy: -24.089
bonds (distance) P-C4' energy: -26.488
flat angles C4'-P-C4' energy: -27.187
flat angles P-C4'-P energy: -22.010
tors. eta vs tors. theta energy: -46.889
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -500.861615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.861615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.991361 (E_RNA)
where:
Base-Base interactions energy: -371.607
where: short stacking energy: -140.851
Base-Backbone interact. energy: -0.106
local terms energy: -131.648873
where:
bonds (distance) C4'-P energy: -24.590
bonds (distance) P-C4' energy: -18.466
flat angles C4'-P-C4' energy: -28.625
flat angles P-C4'-P energy: -18.208
tors. eta vs tors. theta energy: -41.759
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.370 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -524.047896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.047896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.151375 (E_RNA)
where:
Base-Base interactions energy: -380.922
where: short stacking energy: -150.727
Base-Backbone interact. energy: -0.005
local terms energy: -143.224761
where:
bonds (distance) C4'-P energy: -20.746
bonds (distance) P-C4' energy: -25.282
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -16.653
tors. eta vs tors. theta energy: -49.611
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: 10, replica: 3
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -405.303021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.303021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.417264 (E_RNA)
where:
Base-Base interactions energy: -293.138
where: short stacking energy: -107.637
Base-Backbone interact. energy: -0.327
local terms energy: -116.952816
where:
bonds (distance) C4'-P energy: -19.627
bonds (distance) P-C4' energy: -26.416
flat angles C4'-P-C4' energy: -22.709
flat angles P-C4'-P energy: -13.964
tors. eta vs tors. theta energy: -34.237
Dist. restrs. and SS energy: 5.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -564.575876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.575876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.688577 (E_RNA)
where:
Base-Base interactions energy: -407.652
where: short stacking energy: -163.201
Base-Backbone interact. energy: -0.005
local terms energy: -157.032135
where:
bonds (distance) C4'-P energy: -23.003
bonds (distance) P-C4' energy: -27.904
flat angles C4'-P-C4' energy: -31.651
flat angles P-C4'-P energy: -24.590
tors. eta vs tors. theta energy: -49.884
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: 4
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -562.813994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.813994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.015624 (E_RNA)
where:
Base-Base interactions energy: -407.338
where: short stacking energy: -160.852
Base-Backbone interact. energy: -0.003
local terms energy: -156.319052
where:
bonds (distance) C4'-P energy: -22.315
bonds (distance) P-C4' energy: -23.606
flat angles C4'-P-C4' energy: -34.250
flat angles P-C4'-P energy: -28.256
tors. eta vs tors. theta energy: -47.892
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -558.148192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.148192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.382738 (E_RNA)
where:
Base-Base interactions energy: -401.982
where: short stacking energy: -165.504
Base-Backbone interact. energy: -0.292
local terms energy: -156.109026
where:
bonds (distance) C4'-P energy: -24.373
bonds (distance) P-C4' energy: -23.974
flat angles C4'-P-C4' energy: -34.689
flat angles P-C4'-P energy: -22.888
tors. eta vs tors. theta energy: -50.185
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: 4, replica: 1
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -548.560883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.560883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.778134 (E_RNA)
where:
Base-Base interactions energy: -400.102
where: short stacking energy: -159.976
Base-Backbone interact. energy: -0.003
local terms energy: -148.672816
where:
bonds (distance) C4'-P energy: -24.357
bonds (distance) P-C4' energy: -28.917
flat angles C4'-P-C4' energy: -26.023
flat angles P-C4'-P energy: -18.619
tors. eta vs tors. theta energy: -50.758
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: 2
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -557.241964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.241964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.747443 (E_RNA)
where:
Base-Base interactions energy: -396.814
where: short stacking energy: -160.485
Base-Backbone interact. energy: -0.239
local terms energy: -161.101902
where:
bonds (distance) C4'-P energy: -26.036
bonds (distance) P-C4' energy: -33.384
flat angles C4'-P-C4' energy: -33.421
flat angles P-C4'-P energy: -19.758
tors. eta vs tors. theta energy: -48.503
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -535.800383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.800383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.101664 (E_RNA)
where:
Base-Base interactions energy: -394.460
where: short stacking energy: -163.949
Base-Backbone interact. energy: -0.037
local terms energy: -143.883564
where:
bonds (distance) C4'-P energy: -22.293
bonds (distance) P-C4' energy: -24.882
flat angles C4'-P-C4' energy: -28.958
flat angles P-C4'-P energy: -19.783
tors. eta vs tors. theta energy: -47.966
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -512.521015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.521015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.868130 (E_RNA)
where:
Base-Base interactions energy: -374.643
where: short stacking energy: -146.295
Base-Backbone interact. energy: -0.154
local terms energy: -138.071850
where:
bonds (distance) C4'-P energy: -25.163
bonds (distance) P-C4' energy: -20.087
flat angles C4'-P-C4' energy: -33.795
flat angles P-C4'-P energy: -14.153
tors. eta vs tors. theta energy: -44.874
Dist. restrs. and SS energy: 0.347 (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: 7
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -535.121956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.121956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.581390 (E_RNA)
where:
Base-Base interactions energy: -388.654
where: short stacking energy: -150.190
Base-Backbone interact. energy: -0.052
local terms energy: -146.875285
where:
bonds (distance) C4'-P energy: -25.089
bonds (distance) P-C4' energy: -21.943
flat angles C4'-P-C4' energy: -30.333
flat angles P-C4'-P energy: -23.201
tors. eta vs tors. theta energy: -46.310
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: 9
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -510.740611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.740611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.966478 (E_RNA)
where:
Base-Base interactions energy: -386.057
where: short stacking energy: -147.890
Base-Backbone interact. energy: -0.083
local terms energy: -124.826022
where:
bonds (distance) C4'-P energy: -17.260
bonds (distance) P-C4' energy: -16.802
flat angles C4'-P-C4' energy: -29.284
flat angles P-C4'-P energy: -19.371
tors. eta vs tors. theta energy: -42.108
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: 10, replica: 3
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -417.874941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.874941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.093760 (E_RNA)
where:
Base-Base interactions energy: -302.867
where: short stacking energy: -116.081
Base-Backbone interact. energy: 0.413
local terms energy: -121.639639
where:
bonds (distance) C4'-P energy: -22.580
bonds (distance) P-C4' energy: -23.112
flat angles C4'-P-C4' energy: -26.493
flat angles P-C4'-P energy: -16.166
tors. eta vs tors. theta energy: -33.289
Dist. restrs. and SS energy: 6.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -567.136258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.136258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.307486 (E_RNA)
where:
Base-Base interactions energy: -400.775
where: short stacking energy: -154.729
Base-Backbone interact. energy: -0.002
local terms energy: -166.530853
where:
bonds (distance) C4'-P energy: -32.152
bonds (distance) P-C4' energy: -30.491
flat angles C4'-P-C4' energy: -29.666
flat angles P-C4'-P energy: -25.868
tors. eta vs tors. theta energy: -48.354
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: 2, replica: 8
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -568.989911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.989911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.498940 (E_RNA)
where:
Base-Base interactions energy: -400.592
where: short stacking energy: -157.053
Base-Backbone interact. energy: -0.000
local terms energy: -169.022127
where:
bonds (distance) C4'-P energy: -27.966
bonds (distance) P-C4' energy: -31.869
flat angles C4'-P-C4' energy: -31.859
flat angles P-C4'-P energy: -26.216
tors. eta vs tors. theta energy: -51.112
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -556.925981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.925981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.160481 (E_RNA)
where:
Base-Base interactions energy: -405.226
where: short stacking energy: -159.542
Base-Backbone interact. energy: -0.137
local terms energy: -151.797225
where:
bonds (distance) C4'-P energy: -29.351
bonds (distance) P-C4' energy: -23.195
flat angles C4'-P-C4' energy: -29.899
flat angles P-C4'-P energy: -18.664
tors. eta vs tors. theta energy: -50.689
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -550.793973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.793973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.077126 (E_RNA)
where:
Base-Base interactions energy: -395.604
where: short stacking energy: -156.021
Base-Backbone interact. energy: -0.000
local terms energy: -155.545229
where:
bonds (distance) C4'-P energy: -21.461
bonds (distance) P-C4' energy: -31.025
flat angles C4'-P-C4' energy: -32.658
flat angles P-C4'-P energy: -24.750
tors. eta vs tors. theta energy: -45.652
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -548.174802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.174802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.912040 (E_RNA)
where:
Base-Base interactions energy: -390.125
where: short stacking energy: -156.572
Base-Backbone interact. energy: 0.005
local terms energy: -158.791957
where:
bonds (distance) C4'-P energy: -24.478
bonds (distance) P-C4' energy: -28.405
flat angles C4'-P-C4' energy: -34.599
flat angles P-C4'-P energy: -21.512
tors. eta vs tors. theta energy: -49.797
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: 6, replica: 5
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -518.819584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.819584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.189571 (E_RNA)
where:
Base-Base interactions energy: -386.580
where: short stacking energy: -142.376
Base-Backbone interact. energy: -0.288
local terms energy: -133.580079
where:
bonds (distance) C4'-P energy: -27.286
bonds (distance) P-C4' energy: -20.592
flat angles C4'-P-C4' energy: -28.839
flat angles P-C4'-P energy: -15.939
tors. eta vs tors. theta energy: -40.924
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -524.602472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.602472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.197616 (E_RNA)
where:
Base-Base interactions energy: -379.699
where: short stacking energy: -149.671
Base-Backbone interact. energy: -0.084
local terms energy: -145.414853
where:
bonds (distance) C4'-P energy: -29.431
bonds (distance) P-C4' energy: -22.419
flat angles C4'-P-C4' energy: -30.582
flat angles P-C4'-P energy: -22.278
tors. eta vs tors. theta energy: -40.704
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: 9
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -518.129413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.129413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.507528 (E_RNA)
where:
Base-Base interactions energy: -386.178
where: short stacking energy: -150.828
Base-Backbone interact. energy: -0.080
local terms energy: -134.266313
where:
bonds (distance) C4'-P energy: -21.854
bonds (distance) P-C4' energy: -19.701
flat angles C4'-P-C4' energy: -27.684
flat angles P-C4'-P energy: -20.471
tors. eta vs tors. theta energy: -44.556
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -500.972564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.972564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.305577 (E_RNA)
where:
Base-Base interactions energy: -356.193
where: short stacking energy: -131.524
Base-Backbone interact. energy: -0.109
local terms energy: -145.002969
where:
bonds (distance) C4'-P energy: -24.314
bonds (distance) P-C4' energy: -32.047
flat angles C4'-P-C4' energy: -28.093
flat angles P-C4'-P energy: -19.867
tors. eta vs tors. theta energy: -40.682
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: 10, replica: 3
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -427.621160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.621160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.150832 (E_RNA)
where:
Base-Base interactions energy: -308.423
where: short stacking energy: -127.903
Base-Backbone interact. energy: -0.414
local terms energy: -125.312980
where:
bonds (distance) C4'-P energy: -23.360
bonds (distance) P-C4' energy: -22.568
flat angles C4'-P-C4' energy: -24.647
flat angles P-C4'-P energy: -19.310
tors. eta vs tors. theta energy: -35.428
Dist. restrs. and SS energy: 6.530 (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: 8
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -571.938550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.938550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.188503 (E_RNA)
where:
Base-Base interactions energy: -412.739
where: short stacking energy: -169.311
Base-Backbone interact. energy: -0.237
local terms energy: -159.211918
where:
bonds (distance) C4'-P energy: -25.378
bonds (distance) P-C4' energy: -28.186
flat angles C4'-P-C4' energy: -30.438
flat angles P-C4'-P energy: -24.528
tors. eta vs tors. theta energy: -50.682
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: 6
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -562.828725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.828725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.937674 (E_RNA)
where:
Base-Base interactions energy: -412.887
where: short stacking energy: -167.814
Base-Backbone interact. energy: -0.157
local terms energy: -149.894348
where:
bonds (distance) C4'-P energy: -22.400
bonds (distance) P-C4' energy: -24.471
flat angles C4'-P-C4' energy: -30.928
flat angles P-C4'-P energy: -23.177
tors. eta vs tors. theta energy: -48.918
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: 468
Temperature: 1.000000
Total energy: -561.730135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.730135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.841371 (E_RNA)
where:
Base-Base interactions energy: -403.235
where: short stacking energy: -156.378
Base-Backbone interact. energy: -0.010
local terms energy: -158.596356
where:
bonds (distance) C4'-P energy: -28.701
bonds (distance) P-C4' energy: -31.397
flat angles C4'-P-C4' energy: -31.035
flat angles P-C4'-P energy: -22.091
tors. eta vs tors. theta energy: -45.372
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: 468
Temperature: 1.050000
Total energy: -565.262567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.262567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.650859 (E_RNA)
where:
Base-Base interactions energy: -395.120
where: short stacking energy: -159.718
Base-Backbone interact. energy: -0.001
local terms energy: -170.530133
where:
bonds (distance) C4'-P energy: -28.373
bonds (distance) P-C4' energy: -32.577
flat angles C4'-P-C4' energy: -34.690
flat angles P-C4'-P energy: -26.417
tors. eta vs tors. theta energy: -48.473
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -534.261851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.261851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.523791 (E_RNA)
where:
Base-Base interactions energy: -386.537
where: short stacking energy: -149.766
Base-Backbone interact. energy: 0.095
local terms energy: -148.081412
where:
bonds (distance) C4'-P energy: -19.924
bonds (distance) P-C4' energy: -26.633
flat angles C4'-P-C4' energy: -31.146
flat angles P-C4'-P energy: -24.669
tors. eta vs tors. theta energy: -45.710
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -530.904414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.904414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.449797 (E_RNA)
where:
Base-Base interactions energy: -386.882
where: short stacking energy: -153.924
Base-Backbone interact. energy: -0.629
local terms energy: -144.938451
where:
bonds (distance) C4'-P energy: -25.526
bonds (distance) P-C4' energy: -21.451
flat angles C4'-P-C4' energy: -33.356
flat angles P-C4'-P energy: -17.388
tors. eta vs tors. theta energy: -47.217
Dist. restrs. and SS energy: 1.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -519.894037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.894037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.178694 (E_RNA)
where:
Base-Base interactions energy: -375.995
where: short stacking energy: -144.367
Base-Backbone interact. energy: -0.103
local terms energy: -144.674394
where:
bonds (distance) C4'-P energy: -26.145
bonds (distance) P-C4' energy: -24.797
flat angles C4'-P-C4' energy: -28.377
flat angles P-C4'-P energy: -22.930
tors. eta vs tors. theta energy: -42.425
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -512.354964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.354964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.754573 (E_RNA)
where:
Base-Base interactions energy: -377.620
where: short stacking energy: -148.678
Base-Backbone interact. energy: 0.039
local terms energy: -135.173154
where:
bonds (distance) C4'-P energy: -20.145
bonds (distance) P-C4' energy: -20.295
flat angles C4'-P-C4' energy: -27.365
flat angles P-C4'-P energy: -23.152
tors. eta vs tors. theta energy: -44.216
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: 9, replica: 7
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -509.143165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.143165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.531584 (E_RNA)
where:
Base-Base interactions energy: -381.936
where: short stacking energy: -153.418
Base-Backbone interact. energy: -0.004
local terms energy: -127.591344
where:
bonds (distance) C4'-P energy: -16.547
bonds (distance) P-C4' energy: -21.043
flat angles C4'-P-C4' energy: -26.060
flat angles P-C4'-P energy: -15.947
tors. eta vs tors. theta energy: -47.994
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: 3
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -430.320416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.320416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.365269 (E_RNA)
where:
Base-Base interactions energy: -318.113
where: short stacking energy: -125.560
Base-Backbone interact. energy: 0.462
local terms energy: -115.714436
where:
bonds (distance) C4'-P energy: -21.572
bonds (distance) P-C4' energy: -21.222
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -13.224
tors. eta vs tors. theta energy: -30.072
Dist. restrs. and SS energy: 3.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -570.620634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.620634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.781797 (E_RNA)
where:
Base-Base interactions energy: -410.630
where: short stacking energy: -165.418
Base-Backbone interact. energy: -0.006
local terms energy: -160.145717
where:
bonds (distance) C4'-P energy: -28.359
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -30.124
flat angles P-C4'-P energy: -22.589
tors. eta vs tors. theta energy: -48.910
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: 2
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -569.093643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.093643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.417234 (E_RNA)
where:
Base-Base interactions energy: -401.005
where: short stacking energy: -159.357
Base-Backbone interact. energy: -0.288
local terms energy: -168.124618
where:
bonds (distance) C4'-P energy: -26.037
bonds (distance) P-C4' energy: -34.828
flat angles C4'-P-C4' energy: -30.417
flat angles P-C4'-P energy: -26.270
tors. eta vs tors. theta energy: -50.572
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -562.850044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.850044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.476886 (E_RNA)
where:
Base-Base interactions energy: -407.434
where: short stacking energy: -161.377
Base-Backbone interact. energy: -0.098
local terms energy: -155.945038
where:
bonds (distance) C4'-P energy: -25.162
bonds (distance) P-C4' energy: -31.855
flat angles C4'-P-C4' energy: -24.376
flat angles P-C4'-P energy: -25.381
tors. eta vs tors. theta energy: -49.171
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -543.251121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.251121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.517835 (E_RNA)
where:
Base-Base interactions energy: -394.352
where: short stacking energy: -157.364
Base-Backbone interact. energy: -0.004
local terms energy: -149.161064
where:
bonds (distance) C4'-P energy: -23.540
bonds (distance) P-C4' energy: -23.286
flat angles C4'-P-C4' energy: -31.413
flat angles P-C4'-P energy: -22.512
tors. eta vs tors. theta energy: -48.410
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -536.715590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.715590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.381418 (E_RNA)
where:
Base-Base interactions energy: -385.530
where: short stacking energy: -151.109
Base-Backbone interact. energy: -0.004
local terms energy: -151.847744
where:
bonds (distance) C4'-P energy: -18.995
bonds (distance) P-C4' energy: -25.061
flat angles C4'-P-C4' energy: -33.667
flat angles P-C4'-P energy: -25.150
tors. eta vs tors. theta energy: -48.974
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -536.124481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.124481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.249103 (E_RNA)
where:
Base-Base interactions energy: -382.563
where: short stacking energy: -149.546
Base-Backbone interact. energy: -0.042
local terms energy: -153.643859
where:
bonds (distance) C4'-P energy: -25.163
bonds (distance) P-C4' energy: -29.808
flat angles C4'-P-C4' energy: -30.215
flat angles P-C4'-P energy: -23.008
tors. eta vs tors. theta energy: -45.451
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: 7, replica: 1
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -524.235249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.235249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.623771 (E_RNA)
where:
Base-Base interactions energy: -386.663
where: short stacking energy: -154.218
Base-Backbone interact. energy: -0.010
local terms energy: -137.949880
where:
bonds (distance) C4'-P energy: -23.114
bonds (distance) P-C4' energy: -20.444
flat angles C4'-P-C4' energy: -26.052
flat angles P-C4'-P energy: -19.545
tors. eta vs tors. theta energy: -48.795
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -509.871276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.871276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.109595 (E_RNA)
where:
Base-Base interactions energy: -370.357
where: short stacking energy: -136.890
Base-Backbone interact. energy: -0.194
local terms energy: -139.558893
where:
bonds (distance) C4'-P energy: -18.782
bonds (distance) P-C4' energy: -29.417
flat angles C4'-P-C4' energy: -29.774
flat angles P-C4'-P energy: -19.261
tors. eta vs tors. theta energy: -42.325
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: 10
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -525.034438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.034438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.281085 (E_RNA)
where:
Base-Base interactions energy: -375.695
where: short stacking energy: -146.723
Base-Backbone interact. energy: -0.109
local terms energy: -149.477903
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -19.964
flat angles C4'-P-C4' energy: -31.812
flat angles P-C4'-P energy: -23.110
tors. eta vs tors. theta energy: -46.377
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: 3
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -448.176244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.176244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.609272 (E_RNA)
where:
Base-Base interactions energy: -335.997
where: short stacking energy: -121.170
Base-Backbone interact. energy: 0.304
local terms energy: -114.916148
where:
bonds (distance) C4'-P energy: -20.370
bonds (distance) P-C4' energy: -22.169
flat angles C4'-P-C4' energy: -24.899
flat angles P-C4'-P energy: -14.296
tors. eta vs tors. theta energy: -33.182
Dist. restrs. and SS energy: 2.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -575.024323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.024323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.415753 (E_RNA)
where:
Base-Base interactions energy: -408.127
where: short stacking energy: -164.394
Base-Backbone interact. energy: -0.005
local terms energy: -167.775554
where:
bonds (distance) C4'-P energy: -29.495
bonds (distance) P-C4' energy: -27.301
flat angles C4'-P-C4' energy: -33.544
flat angles P-C4'-P energy: -27.411
tors. eta vs tors. theta energy: -50.024
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -566.590644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.590644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.729379 (E_RNA)
where:
Base-Base interactions energy: -403.505
where: short stacking energy: -161.652
Base-Backbone interact. energy: -0.094
local terms energy: -163.487673
where:
bonds (distance) C4'-P energy: -25.680
bonds (distance) P-C4' energy: -22.577
flat angles C4'-P-C4' energy: -37.935
flat angles P-C4'-P energy: -26.053
tors. eta vs tors. theta energy: -51.243
Dist. restrs. and SS energy: 0.139 (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: 6
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -562.200051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.200051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.488161 (E_RNA)
where:
Base-Base interactions energy: -397.631
where: short stacking energy: -160.814
Base-Backbone interact. energy: -0.001
local terms energy: -164.856761
where:
bonds (distance) C4'-P energy: -29.029
bonds (distance) P-C4' energy: -29.243
flat angles C4'-P-C4' energy: -33.617
flat angles P-C4'-P energy: -22.749
tors. eta vs tors. theta energy: -50.218
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: 5
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -552.084134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.084134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.298018 (E_RNA)
where:
Base-Base interactions energy: -398.961
where: short stacking energy: -161.643
Base-Backbone interact. energy: -0.004
local terms energy: -153.744775
where:
bonds (distance) C4'-P energy: -17.840
bonds (distance) P-C4' energy: -28.803
flat angles C4'-P-C4' energy: -32.311
flat angles P-C4'-P energy: -24.862
tors. eta vs tors. theta energy: -49.928
Dist. restrs. and SS energy: 0.214 (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: 4
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -535.315862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.315862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.829166 (E_RNA)
where:
Base-Base interactions energy: -391.179
where: short stacking energy: -158.107
Base-Backbone interact. energy: -0.001
local terms energy: -144.648621
where:
bonds (distance) C4'-P energy: -19.498
bonds (distance) P-C4' energy: -27.265
flat angles C4'-P-C4' energy: -27.932
flat angles P-C4'-P energy: -21.175
tors. eta vs tors. theta energy: -48.778
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -549.037428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.037428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.390129 (E_RNA)
where:
Base-Base interactions energy: -397.288
where: short stacking energy: -159.845
Base-Backbone interact. energy: -0.011
local terms energy: -153.355316
where:
bonds (distance) C4'-P energy: -22.232
bonds (distance) P-C4' energy: -28.146
flat angles C4'-P-C4' energy: -32.596
flat angles P-C4'-P energy: -23.587
tors. eta vs tors. theta energy: -46.793
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -517.963419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.963419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.496918 (E_RNA)
where:
Base-Base interactions energy: -384.301
where: short stacking energy: -149.272
Base-Backbone interact. energy: -0.970
local terms energy: -133.226054
where:
bonds (distance) C4'-P energy: -22.323
bonds (distance) P-C4' energy: -28.949
flat angles C4'-P-C4' energy: -25.596
flat angles P-C4'-P energy: -13.049
tors. eta vs tors. theta energy: -43.309
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: 8, replica: 1
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -513.409138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.409138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.874331 (E_RNA)
where:
Base-Base interactions energy: -373.102
where: short stacking energy: -143.044
Base-Backbone interact. energy: -0.095
local terms energy: -141.150468
where:
bonds (distance) C4'-P energy: -18.629
bonds (distance) P-C4' energy: -27.831
flat angles C4'-P-C4' energy: -30.959
flat angles P-C4'-P energy: -20.679
tors. eta vs tors. theta energy: -43.052
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -510.530834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.530834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.981852 (E_RNA)
where:
Base-Base interactions energy: -374.098
where: short stacking energy: -142.437
Base-Backbone interact. energy: -0.610
local terms energy: -136.274273
where:
bonds (distance) C4'-P energy: -22.379
bonds (distance) P-C4' energy: -18.940
flat angles C4'-P-C4' energy: -32.420
flat angles P-C4'-P energy: -15.577
tors. eta vs tors. theta energy: -46.958
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: 10, replica: 3
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -445.568798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.568798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.105229 (E_RNA)
where:
Base-Base interactions energy: -334.335
where: short stacking energy: -123.507
Base-Backbone interact. energy: 5.507
local terms energy: -119.277656
where:
bonds (distance) C4'-P energy: -24.208
bonds (distance) P-C4' energy: -17.944
flat angles C4'-P-C4' energy: -27.482
flat angles P-C4'-P energy: -17.291
tors. eta vs tors. theta energy: -32.353
Dist. restrs. and SS energy: 2.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -570.388924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.388924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.741277 (E_RNA)
where:
Base-Base interactions energy: -409.520
where: short stacking energy: -169.673
Base-Backbone interact. energy: -0.006
local terms energy: -162.819669
where:
bonds (distance) C4'-P energy: -28.180
bonds (distance) P-C4' energy: -29.357
flat angles C4'-P-C4' energy: -34.444
flat angles P-C4'-P energy: -21.359
tors. eta vs tors. theta energy: -49.480
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -564.600656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.600656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.137244 (E_RNA)
where:
Base-Base interactions energy: -402.448
where: short stacking energy: -158.995
Base-Backbone interact. energy: -0.002
local terms energy: -162.686877
where:
bonds (distance) C4'-P energy: -31.948
bonds (distance) P-C4' energy: -30.797
flat angles C4'-P-C4' energy: -27.637
flat angles P-C4'-P energy: -22.570
tors. eta vs tors. theta energy: -49.734
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -559.418499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.418499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.252492 (E_RNA)
where:
Base-Base interactions energy: -404.649
where: short stacking energy: -163.078
Base-Backbone interact. energy: -0.000
local terms energy: -157.019072
where:
bonds (distance) C4'-P energy: -23.656
bonds (distance) P-C4' energy: -27.199
flat angles C4'-P-C4' energy: -31.201
flat angles P-C4'-P energy: -26.607
tors. eta vs tors. theta energy: -48.357
Dist. restrs. and SS energy: 1.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -544.360590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.360590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.804190 (E_RNA)
where:
Base-Base interactions energy: -394.573
where: short stacking energy: -157.670
Base-Backbone interact. energy: -0.022
local terms energy: -151.639085
where:
bonds (distance) C4'-P energy: -20.208
bonds (distance) P-C4' energy: -28.530
flat angles C4'-P-C4' energy: -32.636
flat angles P-C4'-P energy: -21.523
tors. eta vs tors. theta energy: -48.743
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -544.627664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.627664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.767952 (E_RNA)
where:
Base-Base interactions energy: -398.851
where: short stacking energy: -153.229
Base-Backbone interact. energy: -0.000
local terms energy: -145.916457
where:
bonds (distance) C4'-P energy: -27.341
bonds (distance) P-C4' energy: -19.095
flat angles C4'-P-C4' energy: -30.378
flat angles P-C4'-P energy: -19.897
tors. eta vs tors. theta energy: -49.205
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: 9
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -539.541806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.541806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.671919 (E_RNA)
where:
Base-Base interactions energy: -389.596
where: short stacking energy: -149.868
Base-Backbone interact. energy: -0.381
local terms energy: -149.695009
where:
bonds (distance) C4'-P energy: -20.450
bonds (distance) P-C4' energy: -29.411
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -19.366
tors. eta vs tors. theta energy: -47.557
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: 7
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -524.822591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.822591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.390209 (E_RNA)
where:
Base-Base interactions energy: -383.488
where: short stacking energy: -151.958
Base-Backbone interact. energy: -0.002
local terms energy: -141.899963
where:
bonds (distance) C4'-P energy: -24.730
bonds (distance) P-C4' energy: -30.797
flat angles C4'-P-C4' energy: -23.234
flat angles P-C4'-P energy: -18.359
tors. eta vs tors. theta energy: -44.780
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: 10
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -509.056114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.056114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.751065 (E_RNA)
where:
Base-Base interactions energy: -370.120
where: short stacking energy: -138.257
Base-Backbone interact. energy: -0.009
local terms energy: -139.622063
where:
bonds (distance) C4'-P energy: -25.075
bonds (distance) P-C4' energy: -20.578
flat angles C4'-P-C4' energy: -27.007
flat angles P-C4'-P energy: -23.049
tors. eta vs tors. theta energy: -43.913
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -521.994684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.994684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.884475 (E_RNA)
where:
Base-Base interactions energy: -378.466
where: short stacking energy: -158.128
Base-Backbone interact. energy: -0.041
local terms energy: -144.377611
where:
bonds (distance) C4'-P energy: -15.696
bonds (distance) P-C4' energy: -25.465
flat angles C4'-P-C4' energy: -32.791
flat angles P-C4'-P energy: -22.192
tors. eta vs tors. theta energy: -48.234
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: 3
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -446.325887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.325887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.520334 (E_RNA)
where:
Base-Base interactions energy: -328.717
where: short stacking energy: -121.601
Base-Backbone interact. energy: 0.841
local terms energy: -121.755791
where:
bonds (distance) C4'-P energy: -18.588
bonds (distance) P-C4' energy: -26.897
flat angles C4'-P-C4' energy: -24.480
flat angles P-C4'-P energy: -17.182
tors. eta vs tors. theta energy: -34.608
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -576.866775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.866775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.132287 (E_RNA)
where:
Base-Base interactions energy: -414.308
where: short stacking energy: -168.834
Base-Backbone interact. energy: -0.178
local terms energy: -163.587765
where:
bonds (distance) C4'-P energy: -22.848
bonds (distance) P-C4' energy: -31.540
flat angles C4'-P-C4' energy: -34.373
flat angles P-C4'-P energy: -25.512
tors. eta vs tors. theta energy: -49.315
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -563.165977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.165977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.205063 (E_RNA)
where:
Base-Base interactions energy: -404.874
where: short stacking energy: -160.018
Base-Backbone interact. energy: -0.009
local terms energy: -158.322022
where:
bonds (distance) C4'-P energy: -28.616
bonds (distance) P-C4' energy: -23.170
flat angles C4'-P-C4' energy: -31.624
flat angles P-C4'-P energy: -25.506
tors. eta vs tors. theta energy: -49.406
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: 6
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -561.184036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.184036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.475443 (E_RNA)
where:
Base-Base interactions energy: -408.490
where: short stacking energy: -160.421
Base-Backbone interact. energy: -0.031
local terms energy: -152.954582
where:
bonds (distance) C4'-P energy: -23.408
bonds (distance) P-C4' energy: -26.502
flat angles C4'-P-C4' energy: -28.925
flat angles P-C4'-P energy: -24.135
tors. eta vs tors. theta energy: -49.985
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: 4, replica: 5
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -552.668188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.668188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.088158 (E_RNA)
where:
Base-Base interactions energy: -401.165
where: short stacking energy: -155.505
Base-Backbone interact. energy: 0.711
local terms energy: -152.634122
where:
bonds (distance) C4'-P energy: -28.777
bonds (distance) P-C4' energy: -25.615
flat angles C4'-P-C4' energy: -34.230
flat angles P-C4'-P energy: -17.687
tors. eta vs tors. theta energy: -46.324
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -549.907578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.907578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.992753 (E_RNA)
where:
Base-Base interactions energy: -399.726
where: short stacking energy: -161.888
Base-Backbone interact. energy: -0.062
local terms energy: -150.204289
where:
bonds (distance) C4'-P energy: -27.063
bonds (distance) P-C4' energy: -28.279
flat angles C4'-P-C4' energy: -29.038
flat angles P-C4'-P energy: -19.064
tors. eta vs tors. theta energy: -46.761
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: 9
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -528.752955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.752955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.094150 (E_RNA)
where:
Base-Base interactions energy: -386.352
where: short stacking energy: -143.482
Base-Backbone interact. energy: -0.003
local terms energy: -142.738817
where:
bonds (distance) C4'-P energy: -24.238
bonds (distance) P-C4' energy: -21.976
flat angles C4'-P-C4' energy: -26.840
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -47.094
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -532.444073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.444073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.549199 (E_RNA)
where:
Base-Base interactions energy: -392.485
where: short stacking energy: -150.552
Base-Backbone interact. energy: -0.014
local terms energy: -140.050744
where:
bonds (distance) C4'-P energy: -22.023
bonds (distance) P-C4' energy: -24.175
flat angles C4'-P-C4' energy: -26.668
flat angles P-C4'-P energy: -20.327
tors. eta vs tors. theta energy: -46.859
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: 8, replica: 10
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -516.418523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.418523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.224065 (E_RNA)
where:
Base-Base interactions energy: -363.241
where: short stacking energy: -140.083
Base-Backbone interact. energy: -0.000
local terms energy: -153.998449
where:
bonds (distance) C4'-P energy: -27.228
bonds (distance) P-C4' energy: -27.356
flat angles C4'-P-C4' energy: -29.885
flat angles P-C4'-P energy: -25.634
tors. eta vs tors. theta energy: -43.895
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -519.349879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.349879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.111481 (E_RNA)
where:
Base-Base interactions energy: -380.885
where: short stacking energy: -147.628
Base-Backbone interact. energy: -0.002
local terms energy: -139.693679
where:
bonds (distance) C4'-P energy: -17.996
bonds (distance) P-C4' energy: -30.724
flat angles C4'-P-C4' energy: -26.309
flat angles P-C4'-P energy: -20.248
tors. eta vs tors. theta energy: -44.417
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -431.763309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.763309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.344630 (E_RNA)
where:
Base-Base interactions energy: -311.401
where: short stacking energy: -110.717
Base-Backbone interact. energy: -0.063
local terms energy: -123.880712
where:
bonds (distance) C4'-P energy: -22.261
bonds (distance) P-C4' energy: -23.947
flat angles C4'-P-C4' energy: -25.876
flat angles P-C4'-P energy: -15.880
tors. eta vs tors. theta energy: -35.918
Dist. restrs. and SS energy: 3.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -572.263649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.263649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.458140 (E_RNA)
where:
Base-Base interactions energy: -415.385
where: short stacking energy: -162.841
Base-Backbone interact. energy: -0.004
local terms energy: -157.068638
where:
bonds (distance) C4'-P energy: -19.937
bonds (distance) P-C4' energy: -27.398
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -29.473
tors. eta vs tors. theta energy: -49.120
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: 6
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -563.555279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.555279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.874065 (E_RNA)
where:
Base-Base interactions energy: -396.367
where: short stacking energy: -151.941
Base-Backbone interact. energy: -0.006
local terms energy: -167.501494
where:
bonds (distance) C4'-P energy: -31.009
bonds (distance) P-C4' energy: -31.231
flat angles C4'-P-C4' energy: -32.639
flat angles P-C4'-P energy: -23.891
tors. eta vs tors. theta energy: -48.732
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: 8
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -561.943876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.943876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.223124 (E_RNA)
where:
Base-Base interactions energy: -404.060
where: short stacking energy: -166.201
Base-Backbone interact. energy: -0.057
local terms energy: -158.106085
where:
bonds (distance) C4'-P energy: -24.571
bonds (distance) P-C4' energy: -32.082
flat angles C4'-P-C4' energy: -31.064
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -49.653
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: 4, replica: 4
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -553.710931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.710931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.970728 (E_RNA)
where:
Base-Base interactions energy: -398.308
where: short stacking energy: -159.986
Base-Backbone interact. energy: -0.001
local terms energy: -156.133830
where:
bonds (distance) C4'-P energy: -27.535
bonds (distance) P-C4' energy: -26.059
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -24.053
tors. eta vs tors. theta energy: -50.040
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -543.513044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.513044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.835792 (E_RNA)
where:
Base-Base interactions energy: -391.651
where: short stacking energy: -156.870
Base-Backbone interact. energy: -0.052
local terms energy: -152.364385
where:
bonds (distance) C4'-P energy: -31.940
bonds (distance) P-C4' energy: -25.459
flat angles C4'-P-C4' energy: -29.442
flat angles P-C4'-P energy: -20.151
tors. eta vs tors. theta energy: -45.372
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -530.737891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.737891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.998033 (E_RNA)
where:
Base-Base interactions energy: -380.624
where: short stacking energy: -143.467
Base-Backbone interact. energy: -0.049
local terms energy: -150.324887
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -27.108
flat angles C4'-P-C4' energy: -28.810
flat angles P-C4'-P energy: -20.266
tors. eta vs tors. theta energy: -45.120
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: 9
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -533.315376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.315376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.821694 (E_RNA)
where:
Base-Base interactions energy: -389.251
where: short stacking energy: -156.959
Base-Backbone interact. energy: -0.020
local terms energy: -144.736934
where:
bonds (distance) C4'-P energy: -26.996
bonds (distance) P-C4' energy: -27.279
flat angles C4'-P-C4' energy: -29.355
flat angles P-C4'-P energy: -18.299
tors. eta vs tors. theta energy: -42.808
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -534.843465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.843465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.377994 (E_RNA)
where:
Base-Base interactions energy: -382.854
where: short stacking energy: -148.076
Base-Backbone interact. energy: -0.150
local terms energy: -152.373973
where:
bonds (distance) C4'-P energy: -21.584
bonds (distance) P-C4' energy: -26.928
flat angles C4'-P-C4' energy: -33.449
flat angles P-C4'-P energy: -23.535
tors. eta vs tors. theta energy: -46.878
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: 10
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -521.850453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.850453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.056787 (E_RNA)
where:
Base-Base interactions energy: -377.705
where: short stacking energy: -144.972
Base-Backbone interact. energy: -0.097
local terms energy: -144.255566
where:
bonds (distance) C4'-P energy: -19.104
bonds (distance) P-C4' energy: -26.987
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -21.318
tors. eta vs tors. theta energy: -45.743
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: 10, replica: 3
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -416.087099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.087099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.519981 (E_RNA)
where:
Base-Base interactions energy: -307.470
where: short stacking energy: -115.209
Base-Backbone interact. energy: 0.275
local terms energy: -112.324500
where:
bonds (distance) C4'-P energy: -22.765
bonds (distance) P-C4' energy: -16.515
flat angles C4'-P-C4' energy: -23.458
flat angles P-C4'-P energy: -18.951
tors. eta vs tors. theta energy: -30.636
Dist. restrs. and SS energy: 3.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -577.444832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.444832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.492190 (E_RNA)
where:
Base-Base interactions energy: -416.013
where: short stacking energy: -167.302
Base-Backbone interact. energy: -0.045
local terms energy: -161.434707
where:
bonds (distance) C4'-P energy: -28.515
bonds (distance) P-C4' energy: -30.446
flat angles C4'-P-C4' energy: -33.276
flat angles P-C4'-P energy: -22.255
tors. eta vs tors. theta energy: -46.943
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: 2
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -571.173599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.173599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.270238 (E_RNA)
where:
Base-Base interactions energy: -408.113
where: short stacking energy: -161.943
Base-Backbone interact. energy: -0.006
local terms energy: -163.437073
where:
bonds (distance) C4'-P energy: -27.814
bonds (distance) P-C4' energy: -30.247
flat angles C4'-P-C4' energy: -30.311
flat angles P-C4'-P energy: -24.049
tors. eta vs tors. theta energy: -51.016
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -553.015880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.015880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.075263 (E_RNA)
where:
Base-Base interactions energy: -402.108
where: short stacking energy: -161.942
Base-Backbone interact. energy: -0.052
local terms energy: -152.413284
where:
bonds (distance) C4'-P energy: -26.647
bonds (distance) P-C4' energy: -30.688
flat angles C4'-P-C4' energy: -28.348
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -45.327
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -548.620192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.620192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.891799 (E_RNA)
where:
Base-Base interactions energy: -395.145
where: short stacking energy: -160.230
Base-Backbone interact. energy: -0.002
local terms energy: -153.744966
where:
bonds (distance) C4'-P energy: -19.176
bonds (distance) P-C4' energy: -31.052
flat angles C4'-P-C4' energy: -33.628
flat angles P-C4'-P energy: -20.570
tors. eta vs tors. theta energy: -49.320
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -537.261585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.261585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.409561 (E_RNA)
where:
Base-Base interactions energy: -384.282
where: short stacking energy: -149.374
Base-Backbone interact. energy: -0.037
local terms energy: -153.090248
where:
bonds (distance) C4'-P energy: -26.147
bonds (distance) P-C4' energy: -25.182
flat angles C4'-P-C4' energy: -35.331
flat angles P-C4'-P energy: -18.458
tors. eta vs tors. theta energy: -47.972
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: 6, replica: 7
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -523.453035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.453035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.948677 (E_RNA)
where:
Base-Base interactions energy: -389.927
where: short stacking energy: -154.005
Base-Backbone interact. energy: -0.139
local terms energy: -133.882304
where:
bonds (distance) C4'-P energy: -20.746
bonds (distance) P-C4' energy: -15.790
flat angles C4'-P-C4' energy: -32.672
flat angles P-C4'-P energy: -21.275
tors. eta vs tors. theta energy: -43.400
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -531.542360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.542360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.209268 (E_RNA)
where:
Base-Base interactions energy: -384.014
where: short stacking energy: -151.361
Base-Backbone interact. energy: -0.744
local terms energy: -147.451070
where:
bonds (distance) C4'-P energy: -14.634
bonds (distance) P-C4' energy: -29.210
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -26.591
tors. eta vs tors. theta energy: -46.428
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -517.943339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.943339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.376003 (E_RNA)
where:
Base-Base interactions energy: -380.061
where: short stacking energy: -152.121
Base-Backbone interact. energy: -0.325
local terms energy: -137.990180
where:
bonds (distance) C4'-P energy: -20.554
bonds (distance) P-C4' energy: -19.108
flat angles C4'-P-C4' energy: -28.854
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -48.581
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: 10
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -509.294100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.294100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.649413 (E_RNA)
where:
Base-Base interactions energy: -375.991
where: short stacking energy: -146.280
Base-Backbone interact. energy: -0.002
local terms energy: -133.656744
where:
bonds (distance) C4'-P energy: -20.259
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -29.434
flat angles P-C4'-P energy: -16.751
tors. eta vs tors. theta energy: -43.327
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: 3
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -430.072354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.072354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.217333 (E_RNA)
where:
Base-Base interactions energy: -306.509
where: short stacking energy: -113.099
Base-Backbone interact. energy: 1.948
local terms energy: -127.655625
where:
bonds (distance) C4'-P energy: -25.927
bonds (distance) P-C4' energy: -27.395
flat angles C4'-P-C4' energy: -21.887
flat angles P-C4'-P energy: -16.838
tors. eta vs tors. theta energy: -35.609
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -576.821901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.821901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.940399 (E_RNA)
where:
Base-Base interactions energy: -414.045
where: short stacking energy: -168.615
Base-Backbone interact. energy: -0.126
local terms energy: -162.769568
where:
bonds (distance) C4'-P energy: -29.725
bonds (distance) P-C4' energy: -30.797
flat angles C4'-P-C4' energy: -29.515
flat angles P-C4'-P energy: -23.550
tors. eta vs tors. theta energy: -49.182
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: 4
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -568.304521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.304521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.778515 (E_RNA)
where:
Base-Base interactions energy: -402.433
where: short stacking energy: -158.996
Base-Backbone interact. energy: -0.307
local terms energy: -166.659479
where:
bonds (distance) C4'-P energy: -25.366
bonds (distance) P-C4' energy: -31.818
flat angles C4'-P-C4' energy: -32.886
flat angles P-C4'-P energy: -24.637
tors. eta vs tors. theta energy: -51.953
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -564.907732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.907732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.056398 (E_RNA)
where:
Base-Base interactions energy: -404.182
where: short stacking energy: -159.192
Base-Backbone interact. energy: -0.002
local terms energy: -160.871889
where:
bonds (distance) C4'-P energy: -27.374
bonds (distance) P-C4' energy: -33.466
flat angles C4'-P-C4' energy: -31.660
flat angles P-C4'-P energy: -20.151
tors. eta vs tors. theta energy: -48.221
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -547.907816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.907816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.146740 (E_RNA)
where:
Base-Base interactions energy: -390.543
where: short stacking energy: -149.190
Base-Backbone interact. energy: -0.005
local terms energy: -157.599252
where:
bonds (distance) C4'-P energy: -26.856
bonds (distance) P-C4' energy: -28.853
flat angles C4'-P-C4' energy: -31.264
flat angles P-C4'-P energy: -24.205
tors. eta vs tors. theta energy: -46.421
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: 5
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -538.142306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.142306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.164092 (E_RNA)
where:
Base-Base interactions energy: -390.502
where: short stacking energy: -150.385
Base-Backbone interact. energy: -0.021
local terms energy: -149.458691
where:
bonds (distance) C4'-P energy: -23.070
bonds (distance) P-C4' energy: -24.697
flat angles C4'-P-C4' energy: -33.606
flat angles P-C4'-P energy: -23.922
tors. eta vs tors. theta energy: -44.164
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -538.128075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.128075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.488157 (E_RNA)
where:
Base-Base interactions energy: -387.793
where: short stacking energy: -153.431
Base-Backbone interact. energy: -0.100
local terms energy: -150.594624
where:
bonds (distance) C4'-P energy: -26.819
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -29.492
flat angles P-C4'-P energy: -16.098
tors. eta vs tors. theta energy: -49.847
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: 7, replica: 7
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -521.991128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.991128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.757765 (E_RNA)
where:
Base-Base interactions energy: -368.567
where: short stacking energy: -146.707
Base-Backbone interact. energy: -0.015
local terms energy: -155.189537
where:
bonds (distance) C4'-P energy: -27.610
bonds (distance) P-C4' energy: -30.385
flat angles C4'-P-C4' energy: -31.210
flat angles P-C4'-P energy: -18.468
tors. eta vs tors. theta energy: -47.517
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -518.478112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.478112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.458209 (E_RNA)
where:
Base-Base interactions energy: -373.609
where: short stacking energy: -146.862
Base-Backbone interact. energy: -0.868
local terms energy: -144.980255
where:
bonds (distance) C4'-P energy: -21.091
bonds (distance) P-C4' energy: -28.365
flat angles C4'-P-C4' energy: -30.074
flat angles P-C4'-P energy: -19.984
tors. eta vs tors. theta energy: -45.467
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -507.203992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.203992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.445421 (E_RNA)
where:
Base-Base interactions energy: -376.959
where: short stacking energy: -147.290
Base-Backbone interact. energy: -0.044
local terms energy: -130.451530
where:
bonds (distance) C4'-P energy: -19.879
bonds (distance) P-C4' energy: -20.522
flat angles C4'-P-C4' energy: -25.986
flat angles P-C4'-P energy: -20.577
tors. eta vs tors. theta energy: -43.487
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -420.236171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.236171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.127926 (E_RNA)
where:
Base-Base interactions energy: -298.072
where: short stacking energy: -108.877
Base-Backbone interact. energy: 0.021
local terms energy: -125.120903
where:
bonds (distance) C4'-P energy: -21.339
bonds (distance) P-C4' energy: -24.487
flat angles C4'-P-C4' energy: -31.675
flat angles P-C4'-P energy: -16.312
tors. eta vs tors. theta energy: -31.308
Dist. restrs. and SS energy: 2.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -573.719914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.719914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.056122 (E_RNA)
where:
Base-Base interactions energy: -410.529
where: short stacking energy: -164.917
Base-Backbone interact. energy: -0.598
local terms energy: -162.929413
where:
bonds (distance) C4'-P energy: -21.880
bonds (distance) P-C4' energy: -30.828
flat angles C4'-P-C4' energy: -35.594
flat angles P-C4'-P energy: -23.629
tors. eta vs tors. theta energy: -50.998
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -570.552328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.552328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.716396 (E_RNA)
where:
Base-Base interactions energy: -407.266
where: short stacking energy: -161.746
Base-Backbone interact. energy: -0.042
local terms energy: -163.408291
where:
bonds (distance) C4'-P energy: -28.732
bonds (distance) P-C4' energy: -30.205
flat angles C4'-P-C4' energy: -31.364
flat angles P-C4'-P energy: -25.766
tors. eta vs tors. theta energy: -47.342
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: 3, replica: 2
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -556.087580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.087580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.631074 (E_RNA)
where:
Base-Base interactions energy: -396.145
where: short stacking energy: -160.215
Base-Backbone interact. energy: -0.001
local terms energy: -161.082369
where:
bonds (distance) C4'-P energy: -26.102
bonds (distance) P-C4' energy: -29.506
flat angles C4'-P-C4' energy: -31.521
flat angles P-C4'-P energy: -25.815
tors. eta vs tors. theta energy: -48.137
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -552.289284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.289284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.559012 (E_RNA)
where:
Base-Base interactions energy: -400.665
where: short stacking energy: -163.024
Base-Backbone interact. energy: -0.122
local terms energy: -151.771746
where:
bonds (distance) C4'-P energy: -26.263
bonds (distance) P-C4' energy: -23.094
flat angles C4'-P-C4' energy: -28.077
flat angles P-C4'-P energy: -24.844
tors. eta vs tors. theta energy: -49.493
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: 1
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -550.030547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.030547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.283556 (E_RNA)
where:
Base-Base interactions energy: -395.680
where: short stacking energy: -161.715
Base-Backbone interact. energy: 0.081
local terms energy: -154.683962
where:
bonds (distance) C4'-P energy: -24.358
bonds (distance) P-C4' energy: -23.954
flat angles C4'-P-C4' energy: -33.146
flat angles P-C4'-P energy: -21.624
tors. eta vs tors. theta energy: -51.602
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: 6, replica: 5
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -536.716019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.716019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.084798 (E_RNA)
where:
Base-Base interactions energy: -387.803
where: short stacking energy: -154.018
Base-Backbone interact. energy: -0.049
local terms energy: -149.863597
where:
bonds (distance) C4'-P energy: -31.629
bonds (distance) P-C4' energy: -22.054
flat angles C4'-P-C4' energy: -29.191
flat angles P-C4'-P energy: -21.834
tors. eta vs tors. theta energy: -45.156
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -524.694635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.694635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.087333 (E_RNA)
where:
Base-Base interactions energy: -386.072
where: short stacking energy: -157.414
Base-Backbone interact. energy: -0.159
local terms energy: -138.856262
where:
bonds (distance) C4'-P energy: -21.407
bonds (distance) P-C4' energy: -20.942
flat angles C4'-P-C4' energy: -32.082
flat angles P-C4'-P energy: -19.484
tors. eta vs tors. theta energy: -44.941
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: 7
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -510.664922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.664922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.892150 (E_RNA)
where:
Base-Base interactions energy: -370.387
where: short stacking energy: -140.480
Base-Backbone interact. energy: -0.010
local terms energy: -141.379962
where:
bonds (distance) C4'-P energy: -22.761
bonds (distance) P-C4' energy: -21.670
flat angles C4'-P-C4' energy: -27.943
flat angles P-C4'-P energy: -23.497
tors. eta vs tors. theta energy: -45.509
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -509.863311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.863311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.344638 (E_RNA)
where:
Base-Base interactions energy: -377.400
where: short stacking energy: -143.750
Base-Backbone interact. energy: -0.007
local terms energy: -132.937250
where:
bonds (distance) C4'-P energy: -21.332
bonds (distance) P-C4' energy: -22.999
flat angles C4'-P-C4' energy: -29.546
flat angles P-C4'-P energy: -17.359
tors. eta vs tors. theta energy: -41.701
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -431.427769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.427769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.222774 (E_RNA)
where:
Base-Base interactions energy: -312.154
where: short stacking energy: -115.602
Base-Backbone interact. energy: 1.649
local terms energy: -125.717810
where:
bonds (distance) C4'-P energy: -27.272
bonds (distance) P-C4' energy: -22.375
flat angles C4'-P-C4' energy: -22.324
flat angles P-C4'-P energy: -17.482
tors. eta vs tors. theta energy: -36.265
Dist. restrs. and SS energy: 4.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -570.729563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.729563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.001710 (E_RNA)
where:
Base-Base interactions energy: -410.097
where: short stacking energy: -164.234
Base-Backbone interact. energy: -0.002
local terms energy: -161.039278
where:
bonds (distance) C4'-P energy: -27.871
bonds (distance) P-C4' energy: -28.112
flat angles C4'-P-C4' energy: -30.464
flat angles P-C4'-P energy: -26.019
tors. eta vs tors. theta energy: -48.573
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -575.217557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.217557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.537496 (E_RNA)
where:
Base-Base interactions energy: -411.092
where: short stacking energy: -164.531
Base-Backbone interact. energy: -0.001
local terms energy: -164.444937
where:
bonds (distance) C4'-P energy: -22.728
bonds (distance) P-C4' energy: -32.598
flat angles C4'-P-C4' energy: -34.342
flat angles P-C4'-P energy: -25.192
tors. eta vs tors. theta energy: -49.585
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: 3, replica: 4
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -563.795134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.795134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.056198 (E_RNA)
where:
Base-Base interactions energy: -403.413
where: short stacking energy: -161.367
Base-Backbone interact. energy: -0.487
local terms energy: -160.427735
where:
bonds (distance) C4'-P energy: -33.962
bonds (distance) P-C4' energy: -23.986
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -22.237
tors. eta vs tors. theta energy: -49.569
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -551.807954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.807954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.192387 (E_RNA)
where:
Base-Base interactions energy: -401.040
where: short stacking energy: -157.859
Base-Backbone interact. energy: -0.003
local terms energy: -151.149274
where:
bonds (distance) C4'-P energy: -18.673
bonds (distance) P-C4' energy: -29.801
flat angles C4'-P-C4' energy: -30.465
flat angles P-C4'-P energy: -23.404
tors. eta vs tors. theta energy: -48.806
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: 5, replica: 1
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -539.746534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.746534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.070494 (E_RNA)
where:
Base-Base interactions energy: -397.580
where: short stacking energy: -154.579
Base-Backbone interact. energy: -0.045
local terms energy: -142.731985
where:
bonds (distance) C4'-P energy: -25.431
bonds (distance) P-C4' energy: -19.850
flat angles C4'-P-C4' energy: -30.756
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -46.448
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -536.379541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.379541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.610947 (E_RNA)
where:
Base-Base interactions energy: -385.622
where: short stacking energy: -153.314
Base-Backbone interact. energy: -0.161
local terms energy: -150.827642
where:
bonds (distance) C4'-P energy: -22.931
bonds (distance) P-C4' energy: -28.688
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -19.175
tors. eta vs tors. theta energy: -49.751
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -548.000687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.000687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.232261 (E_RNA)
where:
Base-Base interactions energy: -397.875
where: short stacking energy: -157.089
Base-Backbone interact. energy: -0.003
local terms energy: -150.929878
where:
bonds (distance) C4'-P energy: -25.470
bonds (distance) P-C4' energy: -29.487
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -17.062
tors. eta vs tors. theta energy: -50.542
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -527.042465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.042465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.468408 (E_RNA)
where:
Base-Base interactions energy: -385.632
where: short stacking energy: -145.039
Base-Backbone interact. energy: 0.499
local terms energy: -142.335505
where:
bonds (distance) C4'-P energy: -22.890
bonds (distance) P-C4' energy: -22.959
flat angles C4'-P-C4' energy: -28.945
flat angles P-C4'-P energy: -23.065
tors. eta vs tors. theta energy: -44.476
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: 9, replica: 7
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -510.922593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.922593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.436251 (E_RNA)
where:
Base-Base interactions energy: -373.445
where: short stacking energy: -146.728
Base-Backbone interact. energy: -0.006
local terms energy: -138.631646
where:
bonds (distance) C4'-P energy: -15.007
bonds (distance) P-C4' energy: -26.569
flat angles C4'-P-C4' energy: -27.819
flat angles P-C4'-P energy: -21.613
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: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -438.435003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.435003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.755161 (E_RNA)
where:
Base-Base interactions energy: -314.351
where: short stacking energy: -128.731
Base-Backbone interact. energy: 0.029
local terms energy: -130.432974
where:
bonds (distance) C4'-P energy: -23.891
bonds (distance) P-C4' energy: -31.503
flat angles C4'-P-C4' energy: -21.389
flat angles P-C4'-P energy: -16.901
tors. eta vs tors. theta energy: -36.749
Dist. restrs. and SS energy: 6.320 (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: 2
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -566.213007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.213007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.577870 (E_RNA)
where:
Base-Base interactions energy: -413.263
where: short stacking energy: -162.363
Base-Backbone interact. energy: -0.003
local terms energy: -153.312168
where:
bonds (distance) C4'-P energy: -27.994
bonds (distance) P-C4' energy: -21.777
flat angles C4'-P-C4' energy: -29.808
flat angles P-C4'-P energy: -23.391
tors. eta vs tors. theta energy: -50.342
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: 6
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -564.221793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.221793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.278342 (E_RNA)
where:
Base-Base interactions energy: -402.995
where: short stacking energy: -161.188
Base-Backbone interact. energy: -0.011
local terms energy: -161.271923
where:
bonds (distance) C4'-P energy: -30.320
bonds (distance) P-C4' energy: -25.273
flat angles C4'-P-C4' energy: -33.980
flat angles P-C4'-P energy: -25.950
tors. eta vs tors. theta energy: -45.750
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: 3, replica: 8
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -553.322743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.322743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.561114 (E_RNA)
where:
Base-Base interactions energy: -399.692
where: short stacking energy: -156.141
Base-Backbone interact. energy: -0.006
local terms energy: -154.052418
where:
bonds (distance) C4'-P energy: -28.480
bonds (distance) P-C4' energy: -28.257
flat angles C4'-P-C4' energy: -26.406
flat angles P-C4'-P energy: -23.957
tors. eta vs tors. theta energy: -46.953
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -545.608945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.608945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.247931 (E_RNA)
where:
Base-Base interactions energy: -397.786
where: short stacking energy: -151.062
Base-Backbone interact. energy: -0.320
local terms energy: -148.843774
where:
bonds (distance) C4'-P energy: -27.238
bonds (distance) P-C4' energy: -31.843
flat angles C4'-P-C4' energy: -28.470
flat angles P-C4'-P energy: -15.126
tors. eta vs tors. theta energy: -46.168
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -549.123303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.123303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.897679 (E_RNA)
where:
Base-Base interactions energy: -393.855
where: short stacking energy: -153.619
Base-Backbone interact. energy: -0.587
local terms energy: -155.455585
where:
bonds (distance) C4'-P energy: -27.817
bonds (distance) P-C4' energy: -32.687
flat angles C4'-P-C4' energy: -32.981
flat angles P-C4'-P energy: -17.628
tors. eta vs tors. theta energy: -44.343
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: 10
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -539.666198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.666198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.992761 (E_RNA)
where:
Base-Base interactions energy: -386.623
where: short stacking energy: -146.981
Base-Backbone interact. energy: 0.199
local terms energy: -153.569299
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -26.344
flat angles C4'-P-C4' energy: -31.297
flat angles P-C4'-P energy: -25.699
tors. eta vs tors. theta energy: -47.009
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -517.242349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.242349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.457704 (E_RNA)
where:
Base-Base interactions energy: -369.566
where: short stacking energy: -137.369
Base-Backbone interact. energy: -0.005
local terms energy: -149.371320
where:
bonds (distance) C4'-P energy: -27.248
bonds (distance) P-C4' energy: -24.670
flat angles C4'-P-C4' energy: -31.817
flat angles P-C4'-P energy: -19.058
tors. eta vs tors. theta energy: -46.578
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -516.500390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.500390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.146006 (E_RNA)
where:
Base-Base interactions energy: -384.001
where: short stacking energy: -150.074
Base-Backbone interact. energy: -0.286
local terms energy: -132.859425
where:
bonds (distance) C4'-P energy: -9.800
bonds (distance) P-C4' energy: -24.137
flat angles C4'-P-C4' energy: -27.643
flat angles P-C4'-P energy: -22.652
tors. eta vs tors. theta energy: -48.627
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: 7
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -507.489592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.489592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.969163 (E_RNA)
where:
Base-Base interactions energy: -370.552
where: short stacking energy: -139.854
Base-Backbone interact. energy: -0.004
local terms energy: -137.413760
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -16.326
flat angles C4'-P-C4' energy: -28.787
flat angles P-C4'-P energy: -24.358
tors. eta vs tors. theta energy: -40.968
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -427.088957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.088957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.427470 (E_RNA)
where:
Base-Base interactions energy: -320.095
where: short stacking energy: -117.242
Base-Backbone interact. energy: -1.323
local terms energy: -108.008671
where:
bonds (distance) C4'-P energy: -12.590
bonds (distance) P-C4' energy: -19.334
flat angles C4'-P-C4' energy: -19.027
flat angles P-C4'-P energy: -21.725
tors. eta vs tors. theta energy: -35.333
Dist. restrs. and SS energy: 2.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -569.938951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.938951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.234609 (E_RNA)
where:
Base-Base interactions energy: -407.546
where: short stacking energy: -162.789
Base-Backbone interact. energy: -0.001
local terms energy: -162.730273
where:
bonds (distance) C4'-P energy: -27.749
bonds (distance) P-C4' energy: -25.676
flat angles C4'-P-C4' energy: -34.172
flat angles P-C4'-P energy: -24.001
tors. eta vs tors. theta energy: -51.132
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -565.371590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.371590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.652476 (E_RNA)
where:
Base-Base interactions energy: -406.683
where: short stacking energy: -162.608
Base-Backbone interact. energy: -0.238
local terms energy: -158.735122
where:
bonds (distance) C4'-P energy: -28.247
bonds (distance) P-C4' energy: -25.156
flat angles C4'-P-C4' energy: -32.906
flat angles P-C4'-P energy: -24.760
tors. eta vs tors. theta energy: -47.666
Dist. restrs. and SS energy: 0.281 (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: 6
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -557.458810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.458810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.634010 (E_RNA)
where:
Base-Base interactions energy: -401.216
where: short stacking energy: -158.418
Base-Backbone interact. energy: -0.006
local terms energy: -156.412329
where:
bonds (distance) C4'-P energy: -22.616
bonds (distance) P-C4' energy: -30.428
flat angles C4'-P-C4' energy: -30.523
flat angles P-C4'-P energy: -24.864
tors. eta vs tors. theta energy: -47.980
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -551.569840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.569840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.776001 (E_RNA)
where:
Base-Base interactions energy: -395.883
where: short stacking energy: -160.637
Base-Backbone interact. energy: -0.001
local terms energy: -155.892189
where:
bonds (distance) C4'-P energy: -25.233
bonds (distance) P-C4' energy: -29.168
flat angles C4'-P-C4' energy: -30.822
flat angles P-C4'-P energy: -23.172
tors. eta vs tors. theta energy: -47.496
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: 4
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -547.602949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.602949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.946652 (E_RNA)
where:
Base-Base interactions energy: -396.433
where: short stacking energy: -163.864
Base-Backbone interact. energy: -0.092
local terms energy: -151.640161
where:
bonds (distance) C4'-P energy: -27.282
bonds (distance) P-C4' energy: -23.989
flat angles C4'-P-C4' energy: -31.458
flat angles P-C4'-P energy: -19.382
tors. eta vs tors. theta energy: -49.529
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -541.199141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.199141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.549355 (E_RNA)
where:
Base-Base interactions energy: -387.339
where: short stacking energy: -154.832
Base-Backbone interact. energy: -0.577
local terms energy: -154.285912
where:
bonds (distance) C4'-P energy: -26.030
bonds (distance) P-C4' energy: -23.931
flat angles C4'-P-C4' energy: -31.465
flat angles P-C4'-P energy: -26.777
tors. eta vs tors. theta energy: -46.082
Dist. restrs. and SS energy: 0.350 (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: 10
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -530.251211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.251211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.580114 (E_RNA)
where:
Base-Base interactions energy: -383.620
where: short stacking energy: -147.029
Base-Backbone interact. energy: -0.042
local terms energy: -146.918506
where:
bonds (distance) C4'-P energy: -25.857
bonds (distance) P-C4' energy: -23.120
flat angles C4'-P-C4' energy: -27.423
flat angles P-C4'-P energy: -21.883
tors. eta vs tors. theta energy: -48.635
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: 479
Temperature: 1.250000
Total energy: -517.416678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.416678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.824100 (E_RNA)
where:
Base-Base interactions energy: -379.176
where: short stacking energy: -152.331
Base-Backbone interact. energy: -0.134
local terms energy: -138.602529
where:
bonds (distance) C4'-P energy: -19.342
bonds (distance) P-C4' energy: -26.395
flat angles C4'-P-C4' energy: -26.086
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -45.659
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -508.545116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.545116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.773192 (E_RNA)
where:
Base-Base interactions energy: -372.620
where: short stacking energy: -147.590
Base-Backbone interact. energy: -0.003
local terms energy: -138.241021
where:
bonds (distance) C4'-P energy: -21.416
bonds (distance) P-C4' energy: -16.157
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -21.402
tors. eta vs tors. theta energy: -49.554
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -430.502129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.502129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.701101 (E_RNA)
where:
Base-Base interactions energy: -313.682
where: short stacking energy: -128.333
Base-Backbone interact. energy: -0.427
local terms energy: -124.671395
where:
bonds (distance) C4'-P energy: -28.313
bonds (distance) P-C4' energy: -19.461
flat angles C4'-P-C4' energy: -27.874
flat angles P-C4'-P energy: -15.578
tors. eta vs tors. theta energy: -33.446
Dist. restrs. and SS energy: 4.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.079 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -571.884210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.884210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.208984 (E_RNA)
where:
Base-Base interactions energy: -414.666
where: short stacking energy: -162.654
Base-Backbone interact. energy: -0.003
local terms energy: -157.540006
where:
bonds (distance) C4'-P energy: -25.820
bonds (distance) P-C4' energy: -25.994
flat angles C4'-P-C4' energy: -34.139
flat angles P-C4'-P energy: -24.263
tors. eta vs tors. theta energy: -47.324
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: 2, replica: 2
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -565.955526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.955526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.136365 (E_RNA)
where:
Base-Base interactions energy: -405.719
where: short stacking energy: -162.390
Base-Backbone interact. energy: -0.016
local terms energy: -160.848084
where:
bonds (distance) C4'-P energy: -26.152
bonds (distance) P-C4' energy: -29.285
flat angles C4'-P-C4' energy: -30.871
flat angles P-C4'-P energy: -24.926
tors. eta vs tors. theta energy: -49.614
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -559.132337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.132337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.832295 (E_RNA)
where:
Base-Base interactions energy: -401.597
where: short stacking energy: -162.394
Base-Backbone interact. energy: -0.030
local terms energy: -158.205296
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -34.250
flat angles P-C4'-P energy: -22.896
tors. eta vs tors. theta energy: -48.100
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: 4, replica: 6
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -550.156037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.156037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.414667 (E_RNA)
where:
Base-Base interactions energy: -397.471
where: short stacking energy: -158.295
Base-Backbone interact. energy: -0.001
local terms energy: -152.942909
where:
bonds (distance) C4'-P energy: -26.748
bonds (distance) P-C4' energy: -26.398
flat angles C4'-P-C4' energy: -31.688
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -47.112
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: 5
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -538.982804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.982804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.383512 (E_RNA)
where:
Base-Base interactions energy: -405.777
where: short stacking energy: -165.910
Base-Backbone interact. energy: -0.111
local terms energy: -133.495620
where:
bonds (distance) C4'-P energy: -25.600
bonds (distance) P-C4' energy: -19.016
flat angles C4'-P-C4' energy: -26.613
flat angles P-C4'-P energy: -14.946
tors. eta vs tors. theta energy: -47.319
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: 4
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -529.840376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.840376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.577658 (E_RNA)
where:
Base-Base interactions energy: -386.248
where: short stacking energy: -151.962
Base-Backbone interact. energy: -0.039
local terms energy: -144.290516
where:
bonds (distance) C4'-P energy: -28.046
bonds (distance) P-C4' energy: -20.714
flat angles C4'-P-C4' energy: -31.290
flat angles P-C4'-P energy: -15.923
tors. eta vs tors. theta energy: -48.317
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -512.749642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.749642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.242255 (E_RNA)
where:
Base-Base interactions energy: -382.017
where: short stacking energy: -148.036
Base-Backbone interact. energy: -0.201
local terms energy: -132.187484
where:
bonds (distance) C4'-P energy: -23.731
bonds (distance) P-C4' energy: -19.372
flat angles C4'-P-C4' energy: -22.053
flat angles P-C4'-P energy: -23.177
tors. eta vs tors. theta energy: -43.855
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -523.950959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.950959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.177217 (E_RNA)
where:
Base-Base interactions energy: -382.602
where: short stacking energy: -149.366
Base-Backbone interact. energy: -0.006
local terms energy: -141.569312
where:
bonds (distance) C4'-P energy: -19.542
bonds (distance) P-C4' energy: -25.612
flat angles C4'-P-C4' energy: -28.905
flat angles P-C4'-P energy: -21.904
tors. eta vs tors. theta energy: -45.607
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: 9, replica: 9
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -521.543868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.543868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.935125 (E_RNA)
where:
Base-Base interactions energy: -386.322
where: short stacking energy: -148.320
Base-Backbone interact. energy: 1.280
local terms energy: -138.411235
where:
bonds (distance) C4'-P energy: -21.780
bonds (distance) P-C4' energy: -23.545
flat angles C4'-P-C4' energy: -30.457
flat angles P-C4'-P energy: -18.858
tors. eta vs tors. theta energy: -43.771
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -433.464966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.464966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.553422 (E_RNA)
where:
Base-Base interactions energy: -305.655
where: short stacking energy: -114.865
Base-Backbone interact. energy: 0.345
local terms energy: -131.242755
where:
bonds (distance) C4'-P energy: -21.665
bonds (distance) P-C4' energy: -27.422
flat angles C4'-P-C4' energy: -26.834
flat angles P-C4'-P energy: -18.757
tors. eta vs tors. theta energy: -36.564
Dist. restrs. and SS energy: 3.088 (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: 8
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -578.345736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.345736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.692284 (E_RNA)
where:
Base-Base interactions energy: -412.573
where: short stacking energy: -165.924
Base-Backbone interact. energy: -0.079
local terms energy: -166.039687
where:
bonds (distance) C4'-P energy: -31.302
bonds (distance) P-C4' energy: -30.130
flat angles C4'-P-C4' energy: -34.525
flat angles P-C4'-P energy: -21.740
tors. eta vs tors. theta energy: -48.342
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: 2, replica: 1
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -570.509305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.509305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.594984 (E_RNA)
where:
Base-Base interactions energy: -405.926
where: short stacking energy: -163.371
Base-Backbone interact. energy: -0.012
local terms energy: -164.657175
where:
bonds (distance) C4'-P energy: -33.344
bonds (distance) P-C4' energy: -27.336
flat angles C4'-P-C4' energy: -28.922
flat angles P-C4'-P energy: -25.209
tors. eta vs tors. theta energy: -49.847
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: 2
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -559.556659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.556659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.657146 (E_RNA)
where:
Base-Base interactions energy: -409.172
where: short stacking energy: -168.475
Base-Backbone interact. energy: -0.011
local terms energy: -150.714066
where:
bonds (distance) C4'-P energy: -23.419
bonds (distance) P-C4' energy: -25.613
flat angles C4'-P-C4' energy: -28.871
flat angles P-C4'-P energy: -23.078
tors. eta vs tors. theta energy: -49.734
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -540.637839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.637839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.859380 (E_RNA)
where:
Base-Base interactions energy: -392.390
where: short stacking energy: -158.744
Base-Backbone interact. energy: 0.490
local terms energy: -148.959577
where:
bonds (distance) C4'-P energy: -21.440
bonds (distance) P-C4' energy: -28.304
flat angles C4'-P-C4' energy: -29.023
flat angles P-C4'-P energy: -25.299
tors. eta vs tors. theta energy: -44.894
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: 5, replica: 6
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -526.212204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.212204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.438721 (E_RNA)
where:
Base-Base interactions energy: -381.140
where: short stacking energy: -147.052
Base-Backbone interact. energy: -0.305
local terms energy: -147.537543
where:
bonds (distance) C4'-P energy: -28.167
bonds (distance) P-C4' energy: -28.300
flat angles C4'-P-C4' energy: -29.584
flat angles P-C4'-P energy: -19.048
tors. eta vs tors. theta energy: -42.439
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.544 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -531.407995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.407995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.715878 (E_RNA)
where:
Base-Base interactions energy: -381.930
where: short stacking energy: -148.521
Base-Backbone interact. energy: 3.807
local terms energy: -153.666717
where:
bonds (distance) C4'-P energy: -27.287
bonds (distance) P-C4' energy: -32.771
flat angles C4'-P-C4' energy: -26.024
flat angles P-C4'-P energy: -21.111
tors. eta vs tors. theta energy: -46.474
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -525.825966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.825966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.977416 (E_RNA)
where:
Base-Base interactions energy: -380.235
where: short stacking energy: -156.369
Base-Backbone interact. energy: -0.089
local terms energy: -145.652912
where:
bonds (distance) C4'-P energy: -26.753
bonds (distance) P-C4' energy: -24.775
flat angles C4'-P-C4' energy: -27.790
flat angles P-C4'-P energy: -20.986
tors. eta vs tors. theta energy: -45.349
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: 8, replica: 10
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -525.250101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.250101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.153548 (E_RNA)
where:
Base-Base interactions energy: -379.535
where: short stacking energy: -154.712
Base-Backbone interact. energy: -0.005
local terms energy: -146.613258
where:
bonds (distance) C4'-P energy: -21.645
bonds (distance) P-C4' energy: -27.175
flat angles C4'-P-C4' energy: -28.926
flat angles P-C4'-P energy: -22.014
tors. eta vs tors. theta energy: -46.853
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: 9
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -508.787471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.787471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.024947 (E_RNA)
where:
Base-Base interactions energy: -375.283
where: short stacking energy: -146.647
Base-Backbone interact. energy: -0.111
local terms energy: -133.630580
where:
bonds (distance) C4'-P energy: -23.129
bonds (distance) P-C4' energy: -26.045
flat angles C4'-P-C4' energy: -24.340
flat angles P-C4'-P energy: -16.111
tors. eta vs tors. theta energy: -44.006
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: 10, replica: 3
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -422.043137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.043137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.008251 (E_RNA)
where:
Base-Base interactions energy: -315.968
where: short stacking energy: -118.544
Base-Backbone interact. energy: -0.675
local terms energy: -107.365396
where:
bonds (distance) C4'-P energy: -18.470
bonds (distance) P-C4' energy: -17.055
flat angles C4'-P-C4' energy: -21.523
flat angles P-C4'-P energy: -20.763
tors. eta vs tors. theta energy: -29.555
Dist. restrs. and SS energy: 1.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -582.890331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.890331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.112693 (E_RNA)
where:
Base-Base interactions energy: -421.097
where: short stacking energy: -170.498
Base-Backbone interact. energy: -0.001
local terms energy: -162.763072
where:
bonds (distance) C4'-P energy: -23.076
bonds (distance) P-C4' energy: -29.674
flat angles C4'-P-C4' energy: -33.921
flat angles P-C4'-P energy: -25.498
tors. eta vs tors. theta energy: -50.594
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -570.828562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.828562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.978585 (E_RNA)
where:
Base-Base interactions energy: -409.499
where: short stacking energy: -163.813
Base-Backbone interact. energy: -0.241
local terms energy: -161.238451
where:
bonds (distance) C4'-P energy: -28.038
bonds (distance) P-C4' energy: -28.033
flat angles C4'-P-C4' energy: -33.472
flat angles P-C4'-P energy: -24.217
tors. eta vs tors. theta energy: -47.479
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: 482
Temperature: 1.000000
Total energy: -563.427782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.427782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.771465 (E_RNA)
where:
Base-Base interactions energy: -409.454
where: short stacking energy: -167.666
Base-Backbone interact. energy: -0.005
local terms energy: -154.312259
where:
bonds (distance) C4'-P energy: -24.840
bonds (distance) P-C4' energy: -28.939
flat angles C4'-P-C4' energy: -29.852
flat angles P-C4'-P energy: -19.885
tors. eta vs tors. theta energy: -50.796
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -534.645913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.645913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.067947 (E_RNA)
where:
Base-Base interactions energy: -394.070
where: short stacking energy: -155.077
Base-Backbone interact. energy: -0.207
local terms energy: -141.362994
where:
bonds (distance) C4'-P energy: -28.822
bonds (distance) P-C4' energy: -22.659
flat angles C4'-P-C4' energy: -25.923
flat angles P-C4'-P energy: -23.152
tors. eta vs tors. theta energy: -40.807
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -540.611133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.611133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.129444 (E_RNA)
where:
Base-Base interactions energy: -394.546
where: short stacking energy: -156.076
Base-Backbone interact. energy: -0.063
local terms energy: -146.520136
where:
bonds (distance) C4'-P energy: -24.046
bonds (distance) P-C4' energy: -23.440
flat angles C4'-P-C4' energy: -31.473
flat angles P-C4'-P energy: -22.277
tors. eta vs tors. theta energy: -45.284
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: 6
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -533.480288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.480288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.581197 (E_RNA)
where:
Base-Base interactions energy: -392.596
where: short stacking energy: -162.303
Base-Backbone interact. energy: -0.003
local terms energy: -141.981823
where:
bonds (distance) C4'-P energy: -15.651
bonds (distance) P-C4' energy: -28.225
flat angles C4'-P-C4' energy: -27.894
flat angles P-C4'-P energy: -22.965
tors. eta vs tors. theta energy: -47.247
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -544.934056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.934056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.943203 (E_RNA)
where:
Base-Base interactions energy: -392.021
where: short stacking energy: -151.168
Base-Backbone interact. energy: -0.002
local terms energy: -152.919445
where:
bonds (distance) C4'-P energy: -23.428
bonds (distance) P-C4' energy: -30.827
flat angles C4'-P-C4' energy: -31.687
flat angles P-C4'-P energy: -21.663
tors. eta vs tors. theta energy: -45.314
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -502.347748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.347748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.652849 (E_RNA)
where:
Base-Base interactions energy: -365.928
where: short stacking energy: -138.217
Base-Backbone interact. energy: -0.113
local terms energy: -136.611749
where:
bonds (distance) C4'-P energy: -20.279
bonds (distance) P-C4' energy: -28.926
flat angles C4'-P-C4' energy: -29.192
flat angles P-C4'-P energy: -13.966
tors. eta vs tors. theta energy: -44.248
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: 9
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -499.859400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.859400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.230150 (E_RNA)
where:
Base-Base interactions energy: -353.956
where: short stacking energy: -145.710
Base-Backbone interact. energy: -0.128
local terms energy: -146.145652
where:
bonds (distance) C4'-P energy: -22.124
bonds (distance) P-C4' energy: -22.272
flat angles C4'-P-C4' energy: -30.874
flat angles P-C4'-P energy: -24.361
tors. eta vs tors. theta energy: -46.514
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: 3
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -421.651749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.651749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.064990 (E_RNA)
where:
Base-Base interactions energy: -317.019
where: short stacking energy: -114.739
Base-Backbone interact. energy: 1.515
local terms energy: -108.560783
where:
bonds (distance) C4'-P energy: -19.098
bonds (distance) P-C4' energy: -22.730
flat angles C4'-P-C4' energy: -23.089
flat angles P-C4'-P energy: -10.170
tors. eta vs tors. theta energy: -33.473
Dist. restrs. and SS energy: 2.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -577.527835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.527835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.630923 (E_RNA)
where:
Base-Base interactions energy: -412.097
where: short stacking energy: -161.507
Base-Backbone interact. energy: -0.019
local terms energy: -165.765208
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -31.923
flat angles C4'-P-C4' energy: -33.554
flat angles P-C4'-P energy: -24.318
tors. eta vs tors. theta energy: -50.498
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -568.753263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.753263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.299169 (E_RNA)
where:
Base-Base interactions energy: -406.254
where: short stacking energy: -160.056
Base-Backbone interact. energy: -0.074
local terms energy: -163.078410
where:
bonds (distance) C4'-P energy: -31.741
bonds (distance) P-C4' energy: -24.285
flat angles C4'-P-C4' energy: -32.600
flat angles P-C4'-P energy: -24.564
tors. eta vs tors. theta energy: -49.888
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -562.489755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.489755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.611531 (E_RNA)
where:
Base-Base interactions energy: -404.022
where: short stacking energy: -161.578
Base-Backbone interact. energy: -0.101
local terms energy: -158.489191
where:
bonds (distance) C4'-P energy: -23.544
bonds (distance) P-C4' energy: -28.943
flat angles C4'-P-C4' energy: -27.753
flat angles P-C4'-P energy: -27.950
tors. eta vs tors. theta energy: -50.299
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: 5
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -540.791483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.791483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.033673 (E_RNA)
where:
Base-Base interactions energy: -401.921
where: short stacking energy: -161.998
Base-Backbone interact. energy: -0.019
local terms energy: -139.115363
where:
bonds (distance) C4'-P energy: -13.653
bonds (distance) P-C4' energy: -27.891
flat angles C4'-P-C4' energy: -26.501
flat angles P-C4'-P energy: -23.258
tors. eta vs tors. theta energy: -47.811
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -545.998311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.998311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.238502 (E_RNA)
where:
Base-Base interactions energy: -391.928
where: short stacking energy: -152.651
Base-Backbone interact. energy: -0.013
local terms energy: -156.461674
where:
bonds (distance) C4'-P energy: -30.850
bonds (distance) P-C4' energy: -33.717
flat angles C4'-P-C4' energy: -25.816
flat angles P-C4'-P energy: -18.881
tors. eta vs tors. theta energy: -47.197
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -529.369951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.369951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.603588 (E_RNA)
where:
Base-Base interactions energy: -379.650
where: short stacking energy: -154.482
Base-Backbone interact. energy: -0.001
local terms energy: -149.952068
where:
bonds (distance) C4'-P energy: -23.553
bonds (distance) P-C4' energy: -28.371
flat angles C4'-P-C4' energy: -27.475
flat angles P-C4'-P energy: -24.270
tors. eta vs tors. theta energy: -46.283
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -530.686834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.686834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.223346 (E_RNA)
where:
Base-Base interactions energy: -387.497
where: short stacking energy: -153.564
Base-Backbone interact. energy: -0.002
local terms energy: -143.724640
where:
bonds (distance) C4'-P energy: -21.947
bonds (distance) P-C4' energy: -23.772
flat angles C4'-P-C4' energy: -28.398
flat angles P-C4'-P energy: -22.760
tors. eta vs tors. theta energy: -46.848
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: 4
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -516.517902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.517902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.963626 (E_RNA)
where:
Base-Base interactions energy: -382.124
where: short stacking energy: -148.408
Base-Backbone interact. energy: 0.286
local terms energy: -135.126202
where:
bonds (distance) C4'-P energy: -14.316
bonds (distance) P-C4' energy: -24.669
flat angles C4'-P-C4' energy: -28.814
flat angles P-C4'-P energy: -22.154
tors. eta vs tors. theta energy: -45.173
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -514.028588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.028588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.344715 (E_RNA)
where:
Base-Base interactions energy: -383.453
where: short stacking energy: -150.953
Base-Backbone interact. energy: -0.006
local terms energy: -131.528918
where:
bonds (distance) C4'-P energy: -16.990
bonds (distance) P-C4' energy: -12.851
flat angles C4'-P-C4' energy: -31.548
flat angles P-C4'-P energy: -22.705
tors. eta vs tors. theta energy: -47.435
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -448.351107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.351107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.506123 (E_RNA)
where:
Base-Base interactions energy: -337.949
where: short stacking energy: -121.891
Base-Backbone interact. energy: -0.249
local terms energy: -113.308829
where:
bonds (distance) C4'-P energy: -17.323
bonds (distance) P-C4' energy: -19.452
flat angles C4'-P-C4' energy: -25.347
flat angles P-C4'-P energy: -18.299
tors. eta vs tors. theta energy: -32.887
Dist. restrs. and SS energy: 3.155 (S_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: 484
Temperature: 0.900000
Total energy: -565.538480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.538480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.739639 (E_RNA)
where:
Base-Base interactions energy: -400.943
where: short stacking energy: -160.873
Base-Backbone interact. energy: -0.035
local terms energy: -166.019666
where:
bonds (distance) C4'-P energy: -26.198
bonds (distance) P-C4' energy: -30.038
flat angles C4'-P-C4' energy: -35.850
flat angles P-C4'-P energy: -24.298
tors. eta vs tors. theta energy: -49.637
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -573.715995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.715995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.949426 (E_RNA)
where:
Base-Base interactions energy: -418.219
where: short stacking energy: -167.433
Base-Backbone interact. energy: -0.124
local terms energy: -157.450058
where:
bonds (distance) C4'-P energy: -20.132
bonds (distance) P-C4' energy: -27.138
flat angles C4'-P-C4' energy: -34.213
flat angles P-C4'-P energy: -26.798
tors. eta vs tors. theta energy: -49.169
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -558.686071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.686071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.727461 (E_RNA)
where:
Base-Base interactions energy: -401.819
where: short stacking energy: -164.419
Base-Backbone interact. energy: -0.000
local terms energy: -159.376470
where:
bonds (distance) C4'-P energy: -31.708
bonds (distance) P-C4' energy: -20.650
flat angles C4'-P-C4' energy: -34.012
flat angles P-C4'-P energy: -23.576
tors. eta vs tors. theta energy: -49.431
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -545.235073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.235073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.426505 (E_RNA)
where:
Base-Base interactions energy: -398.661
where: short stacking energy: -155.660
Base-Backbone interact. energy: -0.027
local terms energy: -146.737904
where:
bonds (distance) C4'-P energy: -18.965
bonds (distance) P-C4' energy: -25.936
flat angles C4'-P-C4' energy: -32.795
flat angles P-C4'-P energy: -21.718
tors. eta vs tors. theta energy: -47.324
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: 10
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -533.004228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.004228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.491023 (E_RNA)
where:
Base-Base interactions energy: -392.365
where: short stacking energy: -154.017
Base-Backbone interact. energy: 1.557
local terms energy: -142.682694
where:
bonds (distance) C4'-P energy: -17.552
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -29.630
flat angles P-C4'-P energy: -22.047
tors. eta vs tors. theta energy: -47.275
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -534.255968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.255968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.095373 (E_RNA)
where:
Base-Base interactions energy: -387.143
where: short stacking energy: -154.497
Base-Backbone interact. energy: -0.020
local terms energy: -148.370875
where:
bonds (distance) C4'-P energy: -22.063
bonds (distance) P-C4' energy: -28.894
flat angles C4'-P-C4' energy: -29.187
flat angles P-C4'-P energy: -16.994
tors. eta vs tors. theta energy: -51.233
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -529.224553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.224553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.416600 (E_RNA)
where:
Base-Base interactions energy: -384.076
where: short stacking energy: -145.265
Base-Backbone interact. energy: -0.006
local terms energy: -145.335303
where:
bonds (distance) C4'-P energy: -25.056
bonds (distance) P-C4' energy: -18.893
flat angles C4'-P-C4' energy: -31.587
flat angles P-C4'-P energy: -22.371
tors. eta vs tors. theta energy: -47.429
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: 4
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -515.843428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.843428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.323959 (E_RNA)
where:
Base-Base interactions energy: -387.141
where: short stacking energy: -148.650
Base-Backbone interact. energy: -0.349
local terms energy: -128.833440
where:
bonds (distance) C4'-P energy: -18.664
bonds (distance) P-C4' energy: -18.470
flat angles C4'-P-C4' energy: -27.110
flat angles P-C4'-P energy: -17.224
tors. eta vs tors. theta energy: -47.366
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: 9, replica: 9
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -506.875797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.875797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.432501 (E_RNA)
where:
Base-Base interactions energy: -369.121
where: short stacking energy: -141.965
Base-Backbone interact. energy: -0.016
local terms energy: -138.294887
where:
bonds (distance) C4'-P energy: -20.531
bonds (distance) P-C4' energy: -29.947
flat angles C4'-P-C4' energy: -29.232
flat angles P-C4'-P energy: -15.178
tors. eta vs tors. theta energy: -43.408
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -435.983684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.983684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.382694 (E_RNA)
where:
Base-Base interactions energy: -316.658
where: short stacking energy: -111.737
Base-Backbone interact. energy: 4.055
local terms energy: -127.779322
where:
bonds (distance) C4'-P energy: -19.031
bonds (distance) P-C4' energy: -24.902
flat angles C4'-P-C4' energy: -32.799
flat angles P-C4'-P energy: -17.563
tors. eta vs tors. theta energy: -33.484
Dist. restrs. and SS energy: 4.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -573.131356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.131356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.320844 (E_RNA)
where:
Base-Base interactions energy: -413.759
where: short stacking energy: -160.884
Base-Backbone interact. energy: -0.044
local terms energy: -159.518942
where:
bonds (distance) C4'-P energy: -30.400
bonds (distance) P-C4' energy: -29.321
flat angles C4'-P-C4' energy: -26.510
flat angles P-C4'-P energy: -23.446
tors. eta vs tors. theta energy: -49.842
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -565.250257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.250257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.485128 (E_RNA)
where:
Base-Base interactions energy: -402.773
where: short stacking energy: -163.636
Base-Backbone interact. energy: -0.517
local terms energy: -162.195377
where:
bonds (distance) C4'-P energy: -29.813
bonds (distance) P-C4' energy: -27.660
flat angles C4'-P-C4' energy: -31.240
flat angles P-C4'-P energy: -23.681
tors. eta vs tors. theta energy: -49.801
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -567.228896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.228896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.501490 (E_RNA)
where:
Base-Base interactions energy: -406.804
where: short stacking energy: -163.640
Base-Backbone interact. energy: -0.002
local terms energy: -160.695800
where:
bonds (distance) C4'-P energy: -29.289
bonds (distance) P-C4' energy: -26.372
flat angles C4'-P-C4' energy: -31.951
flat angles P-C4'-P energy: -25.176
tors. eta vs tors. theta energy: -47.907
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -553.915054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.915054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.961492 (E_RNA)
where:
Base-Base interactions energy: -394.565
where: short stacking energy: -159.312
Base-Backbone interact. energy: -0.167
local terms energy: -159.229161
where:
bonds (distance) C4'-P energy: -30.441
bonds (distance) P-C4' energy: -27.613
flat angles C4'-P-C4' energy: -30.781
flat angles P-C4'-P energy: -23.694
tors. eta vs tors. theta energy: -46.700
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: 5, replica: 8
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -539.250324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.250324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.867471 (E_RNA)
where:
Base-Base interactions energy: -392.084
where: short stacking energy: -154.899
Base-Backbone interact. energy: -0.018
local terms energy: -147.765455
where:
bonds (distance) C4'-P energy: -23.848
bonds (distance) P-C4' energy: -23.634
flat angles C4'-P-C4' energy: -28.671
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -47.912
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -538.978836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.978836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.278688 (E_RNA)
where:
Base-Base interactions energy: -393.626
where: short stacking energy: -154.411
Base-Backbone interact. energy: -0.006
local terms energy: -147.290287
where:
bonds (distance) C4'-P energy: -22.029
bonds (distance) P-C4' energy: -28.082
flat angles C4'-P-C4' energy: -25.651
flat angles P-C4'-P energy: -22.234
tors. eta vs tors. theta energy: -49.293
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -533.223491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.223491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.960157 (E_RNA)
where:
Base-Base interactions energy: -390.911
where: short stacking energy: -158.527
Base-Backbone interact. energy: -0.001
local terms energy: -143.048458
where:
bonds (distance) C4'-P energy: -20.888
bonds (distance) P-C4' energy: -20.263
flat angles C4'-P-C4' energy: -28.417
flat angles P-C4'-P energy: -25.106
tors. eta vs tors. theta energy: -48.376
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: 485
Temperature: 1.250000
Total energy: -511.214355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.214355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.226634 (E_RNA)
where:
Base-Base interactions energy: -362.886
where: short stacking energy: -142.259
Base-Backbone interact. energy: -0.369
local terms energy: -148.971405
where:
bonds (distance) C4'-P energy: -21.274
bonds (distance) P-C4' energy: -33.429
flat angles C4'-P-C4' energy: -28.900
flat angles P-C4'-P energy: -22.894
tors. eta vs tors. theta energy: -42.474
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -504.531194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.531194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.911493 (E_RNA)
where:
Base-Base interactions energy: -362.586
where: short stacking energy: -134.722
Base-Backbone interact. energy: -0.161
local terms energy: -142.164149
where:
bonds (distance) C4'-P energy: -25.126
bonds (distance) P-C4' energy: -26.020
flat angles C4'-P-C4' energy: -24.731
flat angles P-C4'-P energy: -20.654
tors. eta vs tors. theta energy: -45.633
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -440.007532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.007532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.461444 (E_RNA)
where:
Base-Base interactions energy: -327.633
where: short stacking energy: -121.590
Base-Backbone interact. energy: -0.896
local terms energy: -118.102684
where:
bonds (distance) C4'-P energy: -25.092
bonds (distance) P-C4' energy: -15.430
flat angles C4'-P-C4' energy: -28.550
flat angles P-C4'-P energy: -18.488
tors. eta vs tors. theta energy: -30.543
Dist. restrs. and SS energy: 6.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -577.820866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.820866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.947770 (E_RNA)
where:
Base-Base interactions energy: -411.626
where: short stacking energy: -164.447
Base-Backbone interact. energy: -0.012
local terms energy: -166.478845
where:
bonds (distance) C4'-P energy: -27.318
bonds (distance) P-C4' energy: -30.332
flat angles C4'-P-C4' energy: -31.020
flat angles P-C4'-P energy: -28.175
tors. eta vs tors. theta energy: -49.634
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -567.590767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.590767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.916383 (E_RNA)
where:
Base-Base interactions energy: -403.714
where: short stacking energy: -158.894
Base-Backbone interact. energy: -0.002
local terms energy: -164.200086
where:
bonds (distance) C4'-P energy: -24.897
bonds (distance) P-C4' energy: -30.826
flat angles C4'-P-C4' energy: -33.509
flat angles P-C4'-P energy: -24.085
tors. eta vs tors. theta energy: -50.883
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -558.496698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.496698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.730463 (E_RNA)
where:
Base-Base interactions energy: -401.409
where: short stacking energy: -157.794
Base-Backbone interact. energy: -0.009
local terms energy: -157.458426
where:
bonds (distance) C4'-P energy: -24.102
bonds (distance) P-C4' energy: -32.808
flat angles C4'-P-C4' energy: -31.587
flat angles P-C4'-P energy: -19.528
tors. eta vs tors. theta energy: -49.434
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -556.908734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.908734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.156716 (E_RNA)
where:
Base-Base interactions energy: -395.910
where: short stacking energy: -159.268
Base-Backbone interact. energy: -0.787
local terms energy: -160.459742
where:
bonds (distance) C4'-P energy: -24.600
bonds (distance) P-C4' energy: -30.895
flat angles C4'-P-C4' energy: -34.099
flat angles P-C4'-P energy: -20.347
tors. eta vs tors. theta energy: -50.519
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -538.897070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.897070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.096873 (E_RNA)
where:
Base-Base interactions energy: -390.881
where: short stacking energy: -154.340
Base-Backbone interact. energy: -0.017
local terms energy: -155.229846
where:
bonds (distance) C4'-P energy: -21.306
bonds (distance) P-C4' energy: -30.629
flat angles C4'-P-C4' energy: -29.175
flat angles P-C4'-P energy: -25.658
tors. eta vs tors. theta energy: -48.462
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.032 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -536.833071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.833071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.234627 (E_RNA)
where:
Base-Base interactions energy: -383.732
where: short stacking energy: -148.960
Base-Backbone interact. energy: -0.055
local terms energy: -153.447964
where:
bonds (distance) C4'-P energy: -27.635
bonds (distance) P-C4' energy: -22.940
flat angles C4'-P-C4' energy: -33.386
flat angles P-C4'-P energy: -21.131
tors. eta vs tors. theta energy: -48.356
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -510.466123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.466123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.851659 (E_RNA)
where:
Base-Base interactions energy: -376.317
where: short stacking energy: -147.340
Base-Backbone interact. energy: 0.072
local terms energy: -135.605966
where:
bonds (distance) C4'-P energy: -20.918
bonds (distance) P-C4' energy: -22.352
flat angles C4'-P-C4' energy: -27.784
flat angles P-C4'-P energy: -21.675
tors. eta vs tors. theta energy: -42.877
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -512.412120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.412120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.975931 (E_RNA)
where:
Base-Base interactions energy: -375.219
where: short stacking energy: -144.519
Base-Backbone interact. energy: 0.886
local terms energy: -138.643147
where:
bonds (distance) C4'-P energy: -26.136
bonds (distance) P-C4' energy: -17.730
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -20.221
tors. eta vs tors. theta energy: -46.166
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: 9, replica: 9
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -494.076107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.076107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.423253 (E_RNA)
where:
Base-Base interactions energy: -358.620
where: short stacking energy: -132.471
Base-Backbone interact. energy: -0.004
local terms energy: -135.799083
where:
bonds (distance) C4'-P energy: -25.798
bonds (distance) P-C4' energy: -16.648
flat angles C4'-P-C4' energy: -27.214
flat angles P-C4'-P energy: -23.662
tors. eta vs tors. theta energy: -42.476
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: 3
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -449.826105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.826105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.436768 (E_RNA)
where:
Base-Base interactions energy: -320.398
where: short stacking energy: -118.849
Base-Backbone interact. energy: -0.527
local terms energy: -129.512024
where:
bonds (distance) C4'-P energy: -19.548
bonds (distance) P-C4' energy: -33.250
flat angles C4'-P-C4' energy: -29.244
flat angles P-C4'-P energy: -14.009
tors. eta vs tors. theta energy: -33.460
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -571.369894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.369894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.622263 (E_RNA)
where:
Base-Base interactions energy: -411.269
where: short stacking energy: -170.022
Base-Backbone interact. energy: -0.003
local terms energy: -160.578736
where:
bonds (distance) C4'-P energy: -24.921
bonds (distance) P-C4' energy: -26.154
flat angles C4'-P-C4' energy: -33.494
flat angles P-C4'-P energy: -24.387
tors. eta vs tors. theta energy: -51.623
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -548.792416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.792416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.933403 (E_RNA)
where:
Base-Base interactions energy: -394.668
where: short stacking energy: -156.052
Base-Backbone interact. energy: 1.228
local terms energy: -155.492732
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -28.232
flat angles C4'-P-C4' energy: -30.830
flat angles P-C4'-P energy: -24.564
tors. eta vs tors. theta energy: -47.702
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: 2
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -563.839751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.839751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.464619 (E_RNA)
where:
Base-Base interactions energy: -411.574
where: short stacking energy: -164.740
Base-Backbone interact. energy: -0.004
local terms energy: -152.886472
where:
bonds (distance) C4'-P energy: -22.530
bonds (distance) P-C4' energy: -25.740
flat angles C4'-P-C4' energy: -27.349
flat angles P-C4'-P energy: -24.998
tors. eta vs tors. theta energy: -52.270
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -547.883726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.883726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.108521 (E_RNA)
where:
Base-Base interactions energy: -394.593
where: short stacking energy: -157.588
Base-Backbone interact. energy: -0.007
local terms energy: -154.776650
where:
bonds (distance) C4'-P energy: -26.965
bonds (distance) P-C4' energy: -26.761
flat angles C4'-P-C4' energy: -27.429
flat angles P-C4'-P energy: -23.015
tors. eta vs tors. theta energy: -50.606
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -540.603904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.603904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.976015 (E_RNA)
where:
Base-Base interactions energy: -389.690
where: short stacking energy: -150.632
Base-Backbone interact. energy: -0.415
local terms energy: -150.870575
where:
bonds (distance) C4'-P energy: -26.765
bonds (distance) P-C4' energy: -27.166
flat angles C4'-P-C4' energy: -31.416
flat angles P-C4'-P energy: -19.909
tors. eta vs tors. theta energy: -45.616
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -538.135330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.135330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.553706 (E_RNA)
where:
Base-Base interactions energy: -393.567
where: short stacking energy: -153.653
Base-Backbone interact. energy: -0.464
local terms energy: -144.999749
where:
bonds (distance) C4'-P energy: -20.862
bonds (distance) P-C4' energy: -29.811
flat angles C4'-P-C4' energy: -27.202
flat angles P-C4'-P energy: -20.098
tors. eta vs tors. theta energy: -47.028
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -541.226297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.226297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.484720 (E_RNA)
where:
Base-Base interactions energy: -393.282
where: short stacking energy: -156.768
Base-Backbone interact. energy: -0.132
local terms energy: -148.070676
where:
bonds (distance) C4'-P energy: -21.147
bonds (distance) P-C4' energy: -25.536
flat angles C4'-P-C4' energy: -33.008
flat angles P-C4'-P energy: -20.875
tors. eta vs tors. theta energy: -47.504
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: 6
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -519.273159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.273159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.485752 (E_RNA)
where:
Base-Base interactions energy: -375.534
where: short stacking energy: -146.876
Base-Backbone interact. energy: -0.026
local terms energy: -144.269942
where:
bonds (distance) C4'-P energy: -22.108
bonds (distance) P-C4' energy: -26.866
flat angles C4'-P-C4' energy: -30.746
flat angles P-C4'-P energy: -18.842
tors. eta vs tors. theta energy: -45.708
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -504.403566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.403566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.709605 (E_RNA)
where:
Base-Base interactions energy: -376.723
where: short stacking energy: -145.065
Base-Backbone interact. energy: -0.002
local terms energy: -127.984930
where:
bonds (distance) C4'-P energy: -20.477
bonds (distance) P-C4' energy: -14.897
flat angles C4'-P-C4' energy: -27.237
flat angles P-C4'-P energy: -20.668
tors. eta vs tors. theta energy: -44.706
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: 3
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -373.568454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.568454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.215406 (E_RNA)
where:
Base-Base interactions energy: -275.461
where: short stacking energy: -100.088
Base-Backbone interact. energy: -1.090
local terms energy: -102.675194
where:
bonds (distance) C4'-P energy: -16.746
bonds (distance) P-C4' energy: -20.646
flat angles C4'-P-C4' energy: -27.001
flat angles P-C4'-P energy: -11.823
tors. eta vs tors. theta energy: -26.459
Dist. restrs. and SS energy: 5.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -574.183618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.183618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.412059 (E_RNA)
where:
Base-Base interactions energy: -415.582
where: short stacking energy: -162.721
Base-Backbone interact. energy: -0.477
local terms energy: -158.353059
where:
bonds (distance) C4'-P energy: -24.240
bonds (distance) P-C4' energy: -31.777
flat angles C4'-P-C4' energy: -27.442
flat angles P-C4'-P energy: -25.276
tors. eta vs tors. theta energy: -49.618
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: 2, replica: 5
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -564.449025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.449025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.660582 (E_RNA)
where:
Base-Base interactions energy: -406.078
where: short stacking energy: -162.520
Base-Backbone interact. energy: -0.126
local terms energy: -158.456280
where:
bonds (distance) C4'-P energy: -30.185
bonds (distance) P-C4' energy: -26.519
flat angles C4'-P-C4' energy: -29.907
flat angles P-C4'-P energy: -22.745
tors. eta vs tors. theta energy: -49.101
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -543.909181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.909181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.282182 (E_RNA)
where:
Base-Base interactions energy: -398.200
where: short stacking energy: -154.202
Base-Backbone interact. energy: -0.056
local terms energy: -147.613162
where:
bonds (distance) C4'-P energy: -21.164
bonds (distance) P-C4' energy: -29.820
flat angles C4'-P-C4' energy: -33.350
flat angles P-C4'-P energy: -18.769
tors. eta vs tors. theta energy: -44.510
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -552.303602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.303602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.447058 (E_RNA)
where:
Base-Base interactions energy: -404.329
where: short stacking energy: -161.993
Base-Backbone interact. energy: -0.044
local terms energy: -151.350221
where:
bonds (distance) C4'-P energy: -27.696
bonds (distance) P-C4' energy: -14.642
flat angles C4'-P-C4' energy: -32.522
flat angles P-C4'-P energy: -27.156
tors. eta vs tors. theta energy: -49.334
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.276 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -539.960203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.960203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.470158 (E_RNA)
where:
Base-Base interactions energy: -392.570
where: short stacking energy: -156.137
Base-Backbone interact. energy: -0.122
local terms energy: -147.778022
where:
bonds (distance) C4'-P energy: -20.510
bonds (distance) P-C4' energy: -25.346
flat angles C4'-P-C4' energy: -32.446
flat angles P-C4'-P energy: -22.524
tors. eta vs tors. theta energy: -46.952
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -542.118916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.118916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.716149 (E_RNA)
where:
Base-Base interactions energy: -389.614
where: short stacking energy: -158.866
Base-Backbone interact. energy: -0.241
local terms energy: -153.010045
where:
bonds (distance) C4'-P energy: -22.064
bonds (distance) P-C4' energy: -26.081
flat angles C4'-P-C4' energy: -31.575
flat angles P-C4'-P energy: -24.318
tors. eta vs tors. theta energy: -48.972
Dist. restrs. and SS energy: 0.597 (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: 6
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -531.038900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.038900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.400168 (E_RNA)
where:
Base-Base interactions energy: -388.798
where: short stacking energy: -160.483
Base-Backbone interact. energy: 0.450
local terms energy: -143.314795
where:
bonds (distance) C4'-P energy: -20.910
bonds (distance) P-C4' energy: -21.687
flat angles C4'-P-C4' energy: -27.675
flat angles P-C4'-P energy: -22.888
tors. eta vs tors. theta energy: -50.155
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -520.520448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.520448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.903772 (E_RNA)
where:
Base-Base interactions energy: -380.486
where: short stacking energy: -146.563
Base-Backbone interact. energy: -0.008
local terms energy: -140.410067
where:
bonds (distance) C4'-P energy: -22.600
bonds (distance) P-C4' energy: -30.569
flat angles C4'-P-C4' energy: -26.901
flat angles P-C4'-P energy: -15.726
tors. eta vs tors. theta energy: -44.615
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: 9, replica: 9
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -505.533800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.533800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.956699 (E_RNA)
where:
Base-Base interactions energy: -374.721
where: short stacking energy: -146.038
Base-Backbone interact. energy: -0.005
local terms energy: -131.231430
where:
bonds (distance) C4'-P energy: -15.711
bonds (distance) P-C4' energy: -17.225
flat angles C4'-P-C4' energy: -32.066
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -44.642
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -380.775163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.775163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.624208 (E_RNA)
where:
Base-Base interactions energy: -275.970
where: short stacking energy: -107.734
Base-Backbone interact. energy: -0.272
local terms energy: -112.382412
where:
bonds (distance) C4'-P energy: -23.437
bonds (distance) P-C4' energy: -23.313
flat angles C4'-P-C4' energy: -27.366
flat angles P-C4'-P energy: -12.322
tors. eta vs tors. theta energy: -25.946
Dist. restrs. and SS energy: 7.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -576.832710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.832710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.519385 (E_RNA)
where:
Base-Base interactions energy: -413.486
where: short stacking energy: -166.727
Base-Backbone interact. energy: -0.002
local terms energy: -164.031336
where:
bonds (distance) C4'-P energy: -28.307
bonds (distance) P-C4' energy: -32.986
flat angles C4'-P-C4' energy: -29.425
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -50.062
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: 2, replica: 5
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -564.121998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.121998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.783587 (E_RNA)
where:
Base-Base interactions energy: -405.062
where: short stacking energy: -163.763
Base-Backbone interact. energy: -0.076
local terms energy: -159.644827
where:
bonds (distance) C4'-P energy: -23.639
bonds (distance) P-C4' energy: -27.155
flat angles C4'-P-C4' energy: -36.120
flat angles P-C4'-P energy: -23.840
tors. eta vs tors. theta energy: -48.891
Dist. restrs. and SS energy: 0.662 (S_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: -544.069328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.069328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.325018 (E_RNA)
where:
Base-Base interactions energy: -395.673
where: short stacking energy: -157.789
Base-Backbone interact. energy: -0.001
local terms energy: -149.378329
where:
bonds (distance) C4'-P energy: -25.396
bonds (distance) P-C4' energy: -26.731
flat angles C4'-P-C4' energy: -29.209
flat angles P-C4'-P energy: -18.611
tors. eta vs tors. theta energy: -49.432
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -560.354649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.354649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.566657 (E_RNA)
where:
Base-Base interactions energy: -400.574
where: short stacking energy: -156.747
Base-Backbone interact. energy: -0.003
local terms energy: -159.989618
where:
bonds (distance) C4'-P energy: -24.849
bonds (distance) P-C4' energy: -30.686
flat angles C4'-P-C4' energy: -30.017
flat angles P-C4'-P energy: -26.240
tors. eta vs tors. theta energy: -48.197
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -541.632245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.632245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.919870 (E_RNA)
where:
Base-Base interactions energy: -395.808
where: short stacking energy: -158.740
Base-Backbone interact. energy: -0.213
local terms energy: -146.492626
where:
bonds (distance) C4'-P energy: -24.385
bonds (distance) P-C4' energy: -20.402
flat angles C4'-P-C4' energy: -32.594
flat angles P-C4'-P energy: -20.513
tors. eta vs tors. theta energy: -48.598
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -531.830015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.830015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.331670 (E_RNA)
where:
Base-Base interactions energy: -375.996
where: short stacking energy: -149.285
Base-Backbone interact. energy: -0.024
local terms energy: -156.311863
where:
bonds (distance) C4'-P energy: -22.149
bonds (distance) P-C4' energy: -29.550
flat angles C4'-P-C4' energy: -32.564
flat angles P-C4'-P energy: -27.441
tors. eta vs tors. theta energy: -44.608
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -535.968796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.968796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.502948 (E_RNA)
where:
Base-Base interactions energy: -390.896
where: short stacking energy: -154.471
Base-Backbone interact. energy: -0.010
local terms energy: -145.596641
where:
bonds (distance) C4'-P energy: -26.028
bonds (distance) P-C4' energy: -27.842
flat angles C4'-P-C4' energy: -24.399
flat angles P-C4'-P energy: -21.746
tors. eta vs tors. theta energy: -45.582
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -534.769389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.769389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.274550 (E_RNA)
where:
Base-Base interactions energy: -389.611
where: short stacking energy: -149.846
Base-Backbone interact. energy: -0.001
local terms energy: -145.753059
where:
bonds (distance) C4'-P energy: -24.872
bonds (distance) P-C4' energy: -19.382
flat angles C4'-P-C4' energy: -31.184
flat angles P-C4'-P energy: -23.593
tors. eta vs tors. theta energy: -46.721
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -505.206083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.206083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.387512 (E_RNA)
where:
Base-Base interactions energy: -371.133
where: short stacking energy: -139.958
Base-Backbone interact. energy: -0.850
local terms energy: -133.404435
where:
bonds (distance) C4'-P energy: -20.501
bonds (distance) P-C4' energy: -22.114
flat angles C4'-P-C4' energy: -28.690
flat angles P-C4'-P energy: -20.202
tors. eta vs tors. theta energy: -41.899
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: 10, replica: 3
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -366.237690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.237690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.476314 (E_RNA)
where:
Base-Base interactions energy: -270.835
where: short stacking energy: -94.943
Base-Backbone interact. energy: 0.553
local terms energy: -106.678294
where:
bonds (distance) C4'-P energy: -14.791
bonds (distance) P-C4' energy: -21.354
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -15.120
tors. eta vs tors. theta energy: -24.313
Dist. restrs. and SS energy: 10.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -570.132540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.132540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.277722 (E_RNA)
where:
Base-Base interactions energy: -407.801
where: short stacking energy: -162.781
Base-Backbone interact. energy: -0.050
local terms energy: -162.426581
where:
bonds (distance) C4'-P energy: -26.072
bonds (distance) P-C4' energy: -29.390
flat angles C4'-P-C4' energy: -29.376
flat angles P-C4'-P energy: -25.840
tors. eta vs tors. theta energy: -51.749
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: 10
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -556.327553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.327553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.361668 (E_RNA)
where:
Base-Base interactions energy: -399.140
where: short stacking energy: -157.059
Base-Backbone interact. energy: -0.156
local terms energy: -157.065618
where:
bonds (distance) C4'-P energy: -19.532
bonds (distance) P-C4' energy: -31.889
flat angles C4'-P-C4' energy: -31.196
flat angles P-C4'-P energy: -24.149
tors. eta vs tors. theta energy: -50.299
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: 3, replica: 4
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -557.390681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.390681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.871241 (E_RNA)
where:
Base-Base interactions energy: -402.107
where: short stacking energy: -159.534
Base-Backbone interact. energy: -0.019
local terms energy: -155.744516
where:
bonds (distance) C4'-P energy: -24.732
bonds (distance) P-C4' energy: -26.938
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -24.292
tors. eta vs tors. theta energy: -49.904
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -549.029121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.029121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.690425 (E_RNA)
where:
Base-Base interactions energy: -397.511
where: short stacking energy: -157.507
Base-Backbone interact. energy: -0.127
local terms energy: -152.051886
where:
bonds (distance) C4'-P energy: -23.179
bonds (distance) P-C4' energy: -26.953
flat angles C4'-P-C4' energy: -29.366
flat angles P-C4'-P energy: -23.697
tors. eta vs tors. theta energy: -48.857
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -543.218194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.218194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.570369 (E_RNA)
where:
Base-Base interactions energy: -392.955
where: short stacking energy: -158.234
Base-Backbone interact. energy: -0.281
local terms energy: -150.358020
where:
bonds (distance) C4'-P energy: -28.595
bonds (distance) P-C4' energy: -25.330
flat angles C4'-P-C4' energy: -30.790
flat angles P-C4'-P energy: -19.991
tors. eta vs tors. theta energy: -45.652
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -536.526747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.526747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.873753 (E_RNA)
where:
Base-Base interactions energy: -377.803
where: short stacking energy: -156.183
Base-Backbone interact. energy: -0.044
local terms energy: -159.027323
where:
bonds (distance) C4'-P energy: -31.890
bonds (distance) P-C4' energy: -23.405
flat angles C4'-P-C4' energy: -30.945
flat angles P-C4'-P energy: -23.421
tors. eta vs tors. theta energy: -49.366
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -519.719195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.719195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.280518 (E_RNA)
where:
Base-Base interactions energy: -376.706
where: short stacking energy: -145.744
Base-Backbone interact. energy: -0.002
local terms energy: -143.572651
where:
bonds (distance) C4'-P energy: -23.858
bonds (distance) P-C4' energy: -23.616
flat angles C4'-P-C4' energy: -26.876
flat angles P-C4'-P energy: -23.638
tors. eta vs tors. theta energy: -45.585
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -520.650166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.650166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.120117 (E_RNA)
where:
Base-Base interactions energy: -382.654
where: short stacking energy: -155.996
Base-Backbone interact. energy: -0.031
local terms energy: -138.434901
where:
bonds (distance) C4'-P energy: -20.779
bonds (distance) P-C4' energy: -24.442
flat angles C4'-P-C4' energy: -30.641
flat angles P-C4'-P energy: -18.143
tors. eta vs tors. theta energy: -44.430
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: 9
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -517.646087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.646087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.230415 (E_RNA)
where:
Base-Base interactions energy: -377.003
where: short stacking energy: -142.445
Base-Backbone interact. energy: -0.015
local terms energy: -141.212424
where:
bonds (distance) C4'-P energy: -21.528
bonds (distance) P-C4' energy: -24.194
flat angles C4'-P-C4' energy: -27.917
flat angles P-C4'-P energy: -21.306
tors. eta vs tors. theta energy: -46.268
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -366.991436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.991436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.834406 (E_RNA)
where:
Base-Base interactions energy: -260.542
where: short stacking energy: -104.917
Base-Backbone interact. energy: 4.862
local terms energy: -117.154453
where:
bonds (distance) C4'-P energy: -25.916
bonds (distance) P-C4' energy: -27.784
flat angles C4'-P-C4' energy: -24.582
flat angles P-C4'-P energy: -12.653
tors. eta vs tors. theta energy: -26.219
Dist. restrs. and SS energy: 5.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -573.778288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.778288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.926989 (E_RNA)
where:
Base-Base interactions energy: -408.480
where: short stacking energy: -166.851
Base-Backbone interact. energy: -0.044
local terms energy: -165.403243
where:
bonds (distance) C4'-P energy: -29.396
bonds (distance) P-C4' energy: -29.420
flat angles C4'-P-C4' energy: -30.487
flat angles P-C4'-P energy: -25.689
tors. eta vs tors. theta energy: -50.413
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: 4
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -569.868072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.868072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.154995 (E_RNA)
where:
Base-Base interactions energy: -411.920
where: short stacking energy: -161.667
Base-Backbone interact. energy: -0.292
local terms energy: -157.943031
where:
bonds (distance) C4'-P energy: -26.864
bonds (distance) P-C4' energy: -24.627
flat angles C4'-P-C4' energy: -34.335
flat angles P-C4'-P energy: -23.063
tors. eta vs tors. theta energy: -49.055
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -551.877224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.877224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.165525 (E_RNA)
where:
Base-Base interactions energy: -400.117
where: short stacking energy: -160.825
Base-Backbone interact. energy: -0.006
local terms energy: -152.041770
where:
bonds (distance) C4'-P energy: -22.098
bonds (distance) P-C4' energy: -25.259
flat angles C4'-P-C4' energy: -29.194
flat angles P-C4'-P energy: -26.338
tors. eta vs tors. theta energy: -49.153
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -554.165772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.165772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.461670 (E_RNA)
where:
Base-Base interactions energy: -394.634
where: short stacking energy: -161.751
Base-Backbone interact. energy: -0.261
local terms energy: -159.566126
where:
bonds (distance) C4'-P energy: -21.126
bonds (distance) P-C4' energy: -31.333
flat angles C4'-P-C4' energy: -33.303
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -51.040
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: 5, replica: 7
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -544.886716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.886716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.613727 (E_RNA)
where:
Base-Base interactions energy: -389.987
where: short stacking energy: -150.709
Base-Backbone interact. energy: -0.042
local terms energy: -155.584710
where:
bonds (distance) C4'-P energy: -25.368
bonds (distance) P-C4' energy: -30.033
flat angles C4'-P-C4' energy: -28.023
flat angles P-C4'-P energy: -27.182
tors. eta vs tors. theta energy: -44.977
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -534.562214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.562214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.838561 (E_RNA)
where:
Base-Base interactions energy: -394.422
where: short stacking energy: -155.241
Base-Backbone interact. energy: -0.217
local terms energy: -140.200009
where:
bonds (distance) C4'-P energy: -19.409
bonds (distance) P-C4' energy: -22.242
flat angles C4'-P-C4' energy: -31.493
flat angles P-C4'-P energy: -20.728
tors. eta vs tors. theta energy: -46.327
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: 1
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -526.071202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.071202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.279282 (E_RNA)
where:
Base-Base interactions energy: -372.034
where: short stacking energy: -145.142
Base-Backbone interact. energy: -0.314
local terms energy: -153.931697
where:
bonds (distance) C4'-P energy: -25.225
bonds (distance) P-C4' energy: -28.830
flat angles C4'-P-C4' energy: -29.822
flat angles P-C4'-P energy: -23.449
tors. eta vs tors. theta energy: -46.605
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: 9
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -543.948250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.948250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.833728 (E_RNA)
where:
Base-Base interactions energy: -393.460
where: short stacking energy: -157.831
Base-Backbone interact. energy: -0.290
local terms energy: -151.267737
where:
bonds (distance) C4'-P energy: -25.733
bonds (distance) P-C4' energy: -23.252
flat angles C4'-P-C4' energy: -27.681
flat angles P-C4'-P energy: -24.050
tors. eta vs tors. theta energy: -50.552
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -511.285414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.285414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.098517 (E_RNA)
where:
Base-Base interactions energy: -375.858
where: short stacking energy: -143.866
Base-Backbone interact. energy: -0.018
local terms energy: -136.222218
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -20.465
flat angles C4'-P-C4' energy: -28.291
flat angles P-C4'-P energy: -20.287
tors. eta vs tors. theta energy: -43.060
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -398.717558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.717558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.430448 (E_RNA)
where:
Base-Base interactions energy: -286.683
where: short stacking energy: -112.637
Base-Backbone interact. energy: 1.129
local terms energy: -118.876627
where:
bonds (distance) C4'-P energy: -19.127
bonds (distance) P-C4' energy: -18.350
flat angles C4'-P-C4' energy: -30.122
flat angles P-C4'-P energy: -18.619
tors. eta vs tors. theta energy: -32.659
Dist. restrs. and SS energy: 5.713 (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: 4
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -568.600864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.600864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.306101 (E_RNA)
where:
Base-Base interactions energy: -404.377
where: short stacking energy: -160.481
Base-Backbone interact. energy: -0.229
local terms energy: -164.699703
where:
bonds (distance) C4'-P energy: -30.312
bonds (distance) P-C4' energy: -30.127
flat angles C4'-P-C4' energy: -30.994
flat angles P-C4'-P energy: -25.630
tors. eta vs tors. theta energy: -47.636
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -570.084615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.084615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.380544 (E_RNA)
where:
Base-Base interactions energy: -409.947
where: short stacking energy: -166.622
Base-Backbone interact. energy: -0.009
local terms energy: -160.424676
where:
bonds (distance) C4'-P energy: -27.968
bonds (distance) P-C4' energy: -21.955
flat angles C4'-P-C4' energy: -34.036
flat angles P-C4'-P energy: -25.712
tors. eta vs tors. theta energy: -50.754
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: 3, replica: 10
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -565.118592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.118592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.301668 (E_RNA)
where:
Base-Base interactions energy: -402.813
where: short stacking energy: -163.065
Base-Backbone interact. energy: -0.036
local terms energy: -162.451969
where:
bonds (distance) C4'-P energy: -27.886
bonds (distance) P-C4' energy: -28.415
flat angles C4'-P-C4' energy: -33.829
flat angles P-C4'-P energy: -22.725
tors. eta vs tors. theta energy: -49.597
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: 492
Temperature: 1.050000
Total energy: -557.275792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.275792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.483539 (E_RNA)
where:
Base-Base interactions energy: -401.162
where: short stacking energy: -162.330
Base-Backbone interact. energy: -0.365
local terms energy: -155.956542
where:
bonds (distance) C4'-P energy: -22.232
bonds (distance) P-C4' energy: -25.317
flat angles C4'-P-C4' energy: -33.371
flat angles P-C4'-P energy: -24.322
tors. eta vs tors. theta energy: -50.715
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -534.078456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.078456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.425578 (E_RNA)
where:
Base-Base interactions energy: -379.313
where: short stacking energy: -140.305
Base-Backbone interact. energy: -0.244
local terms energy: -154.868784
where:
bonds (distance) C4'-P energy: -29.696
bonds (distance) P-C4' energy: -29.010
flat angles C4'-P-C4' energy: -31.186
flat angles P-C4'-P energy: -21.534
tors. eta vs tors. theta energy: -43.443
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -532.436283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.436283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.163944 (E_RNA)
where:
Base-Base interactions energy: -381.802
where: short stacking energy: -151.613
Base-Backbone interact. energy: -0.007
local terms energy: -151.354636
where:
bonds (distance) C4'-P energy: -26.032
bonds (distance) P-C4' energy: -30.719
flat angles C4'-P-C4' energy: -28.001
flat angles P-C4'-P energy: -22.657
tors. eta vs tors. theta energy: -43.947
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -539.211354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.211354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.043100 (E_RNA)
where:
Base-Base interactions energy: -389.555
where: short stacking energy: -151.775
Base-Backbone interact. energy: -0.079
local terms energy: -150.477938
where:
bonds (distance) C4'-P energy: -24.065
bonds (distance) P-C4' energy: -25.690
flat angles C4'-P-C4' energy: -28.343
flat angles P-C4'-P energy: -22.404
tors. eta vs tors. theta energy: -49.977
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -524.455550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.455550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.047970 (E_RNA)
where:
Base-Base interactions energy: -375.639
where: short stacking energy: -148.619
Base-Backbone interact. energy: -0.002
local terms energy: -149.406982
where:
bonds (distance) C4'-P energy: -24.250
bonds (distance) P-C4' energy: -26.755
flat angles C4'-P-C4' energy: -32.348
flat angles P-C4'-P energy: -20.598
tors. eta vs tors. theta energy: -45.455
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: 9, replica: 8
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -500.609867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.609867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.926432 (E_RNA)
where:
Base-Base interactions energy: -370.256
where: short stacking energy: -149.849
Base-Backbone interact. energy: -0.037
local terms energy: -130.896722
where:
bonds (distance) C4'-P energy: -19.466
bonds (distance) P-C4' energy: -22.302
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -18.547
tors. eta vs tors. theta energy: -42.191
Dist. restrs. and SS energy: 0.317 (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: 3
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -415.509627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.509627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.656502 (E_RNA)
where:
Base-Base interactions energy: -304.513
where: short stacking energy: -110.046
Base-Backbone interact. energy: -0.397
local terms energy: -116.518931
where:
bonds (distance) C4'-P energy: -15.234
bonds (distance) P-C4' energy: -21.460
flat angles C4'-P-C4' energy: -28.726
flat angles P-C4'-P energy: -15.828
tors. eta vs tors. theta energy: -35.270
Dist. restrs. and SS energy: 5.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -577.684223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.684223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.929640 (E_RNA)
where:
Base-Base interactions energy: -410.308
where: short stacking energy: -159.700
Base-Backbone interact. energy: -0.122
local terms energy: -167.499428
where:
bonds (distance) C4'-P energy: -28.031
bonds (distance) P-C4' energy: -30.055
flat angles C4'-P-C4' energy: -33.453
flat angles P-C4'-P energy: -27.921
tors. eta vs tors. theta energy: -48.040
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -562.188911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.188911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.805035 (E_RNA)
where:
Base-Base interactions energy: -401.319
where: short stacking energy: -160.880
Base-Backbone interact. energy: -0.025
local terms energy: -161.460855
where:
bonds (distance) C4'-P energy: -26.449
bonds (distance) P-C4' energy: -30.372
flat angles C4'-P-C4' energy: -32.991
flat angles P-C4'-P energy: -23.331
tors. eta vs tors. theta energy: -48.318
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -562.757900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.757900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.850785 (E_RNA)
where:
Base-Base interactions energy: -409.077
where: short stacking energy: -163.307
Base-Backbone interact. energy: -0.003
local terms energy: -153.770604
where:
bonds (distance) C4'-P energy: -25.094
bonds (distance) P-C4' energy: -29.819
flat angles C4'-P-C4' energy: -28.020
flat angles P-C4'-P energy: -24.465
tors. eta vs tors. theta energy: -46.372
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: 6
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -553.084237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.084237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.440365 (E_RNA)
where:
Base-Base interactions energy: -397.756
where: short stacking energy: -162.270
Base-Backbone interact. energy: -0.016
local terms energy: -155.668112
where:
bonds (distance) C4'-P energy: -27.029
bonds (distance) P-C4' energy: -25.705
flat angles C4'-P-C4' energy: -31.921
flat angles P-C4'-P energy: -20.423
tors. eta vs tors. theta energy: -50.591
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: 5, replica: 2
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -550.975956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.975956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.391231 (E_RNA)
where:
Base-Base interactions energy: -397.094
where: short stacking energy: -160.634
Base-Backbone interact. energy: -0.009
local terms energy: -154.287828
where:
bonds (distance) C4'-P energy: -25.755
bonds (distance) P-C4' energy: -28.345
flat angles C4'-P-C4' energy: -31.013
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -50.057
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -537.114235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.114235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.696715 (E_RNA)
where:
Base-Base interactions energy: -400.417
where: short stacking energy: -160.937
Base-Backbone interact. energy: -0.003
local terms energy: -137.395037
where:
bonds (distance) C4'-P energy: -25.519
bonds (distance) P-C4' energy: -15.674
flat angles C4'-P-C4' energy: -25.408
flat angles P-C4'-P energy: -22.177
tors. eta vs tors. theta energy: -48.617
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -526.661821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.661821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.927690 (E_RNA)
where:
Base-Base interactions energy: -388.500
where: short stacking energy: -148.332
Base-Backbone interact. energy: -0.868
local terms energy: -138.150239
where:
bonds (distance) C4'-P energy: -26.844
bonds (distance) P-C4' energy: -19.745
flat angles C4'-P-C4' energy: -27.010
flat angles P-C4'-P energy: -17.816
tors. eta vs tors. theta energy: -46.734
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -523.409500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.409500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.860909 (E_RNA)
where:
Base-Base interactions energy: -374.797
where: short stacking energy: -144.960
Base-Backbone interact. energy: -0.001
local terms energy: -149.352298
where:
bonds (distance) C4'-P energy: -25.857
bonds (distance) P-C4' energy: -25.251
flat angles C4'-P-C4' energy: -28.504
flat angles P-C4'-P energy: -23.578
tors. eta vs tors. theta energy: -46.163
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -512.970609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.970609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.661155 (E_RNA)
where:
Base-Base interactions energy: -376.924
where: short stacking energy: -149.217
Base-Backbone interact. energy: 1.074
local terms energy: -137.810998
where:
bonds (distance) C4'-P energy: -17.900
bonds (distance) P-C4' energy: -27.668
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -15.886
tors. eta vs tors. theta energy: -45.312
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -394.555716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.555716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.754144 (E_RNA)
where:
Base-Base interactions energy: -281.742
where: short stacking energy: -103.589
Base-Backbone interact. energy: -0.044
local terms energy: -116.967737
where:
bonds (distance) C4'-P energy: -21.013
bonds (distance) P-C4' energy: -22.841
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -16.002
tors. eta vs tors. theta energy: -28.743
Dist. restrs. and SS energy: 4.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -572.881872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.881872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.209991 (E_RNA)
where:
Base-Base interactions energy: -413.739
where: short stacking energy: -173.806
Base-Backbone interact. energy: -0.240
local terms energy: -159.230995
where:
bonds (distance) C4'-P energy: -29.360
bonds (distance) P-C4' energy: -24.977
flat angles C4'-P-C4' energy: -31.104
flat angles P-C4'-P energy: -23.790
tors. eta vs tors. theta energy: -50.000
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -568.750832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.750832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.092593 (E_RNA)
where:
Base-Base interactions energy: -408.001
where: short stacking energy: -167.371
Base-Backbone interact. energy: -0.132
local terms energy: -160.959978
where:
bonds (distance) C4'-P energy: -29.154
bonds (distance) P-C4' energy: -29.313
flat angles C4'-P-C4' energy: -30.960
flat angles P-C4'-P energy: -20.607
tors. eta vs tors. theta energy: -50.926
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: 6
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -559.981838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.981838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.170966 (E_RNA)
where:
Base-Base interactions energy: -401.638
where: short stacking energy: -166.128
Base-Backbone interact. energy: -0.018
local terms energy: -158.515037
where:
bonds (distance) C4'-P energy: -28.786
bonds (distance) P-C4' energy: -29.518
flat angles C4'-P-C4' energy: -35.521
flat angles P-C4'-P energy: -19.628
tors. eta vs tors. theta energy: -45.063
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: 5
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -547.256059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.256059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.430169 (E_RNA)
where:
Base-Base interactions energy: -397.981
where: short stacking energy: -155.810
Base-Backbone interact. energy: -0.003
local terms energy: -149.445845
where:
bonds (distance) C4'-P energy: -25.096
bonds (distance) P-C4' energy: -21.098
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -23.069
tors. eta vs tors. theta energy: -47.245
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: 9
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -535.392024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.392024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.999075 (E_RNA)
where:
Base-Base interactions energy: -383.129
where: short stacking energy: -148.910
Base-Backbone interact. energy: -0.003
local terms energy: -154.329018
where:
bonds (distance) C4'-P energy: -28.653
bonds (distance) P-C4' energy: -28.371
flat angles C4'-P-C4' energy: -31.684
flat angles P-C4'-P energy: -22.400
tors. eta vs tors. theta energy: -43.222
Dist. restrs. and SS energy: 0.607 (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: 2
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -548.691109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.691109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.005955 (E_RNA)
where:
Base-Base interactions energy: -405.589
where: short stacking energy: -161.689
Base-Backbone interact. energy: -0.002
local terms energy: -146.958238
where:
bonds (distance) C4'-P energy: -18.721
bonds (distance) P-C4' energy: -22.220
flat angles C4'-P-C4' energy: -34.141
flat angles P-C4'-P energy: -21.454
tors. eta vs tors. theta energy: -50.422
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.543 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -523.364591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.364591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.562078 (E_RNA)
where:
Base-Base interactions energy: -384.181
where: short stacking energy: -146.994
Base-Backbone interact. energy: 0.018
local terms energy: -139.398686
where:
bonds (distance) C4'-P energy: -20.235
bonds (distance) P-C4' energy: -26.481
flat angles C4'-P-C4' energy: -27.063
flat angles P-C4'-P energy: -20.498
tors. eta vs tors. theta energy: -45.121
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: 8
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -517.979043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.979043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.703467 (E_RNA)
where:
Base-Base interactions energy: -375.122
where: short stacking energy: -149.642
Base-Backbone interact. energy: -0.180
local terms energy: -143.577682
where:
bonds (distance) C4'-P energy: -24.332
bonds (distance) P-C4' energy: -23.815
flat angles C4'-P-C4' energy: -27.244
flat angles P-C4'-P energy: -22.180
tors. eta vs tors. theta energy: -46.006
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -506.182912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.182912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.418912 (E_RNA)
where:
Base-Base interactions energy: -353.147
where: short stacking energy: -128.959
Base-Backbone interact. energy: -0.002
local terms energy: -153.269148
where:
bonds (distance) C4'-P energy: -26.984
bonds (distance) P-C4' energy: -31.190
flat angles C4'-P-C4' energy: -29.412
flat angles P-C4'-P energy: -22.433
tors. eta vs tors. theta energy: -43.250
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: 10, replica: 3
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -409.694905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.694905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.093562 (E_RNA)
where:
Base-Base interactions energy: -301.858
where: short stacking energy: -108.448
Base-Backbone interact. energy: -0.338
local terms energy: -114.897370
where:
bonds (distance) C4'-P energy: -21.646
bonds (distance) P-C4' energy: -21.275
flat angles C4'-P-C4' energy: -21.633
flat angles P-C4'-P energy: -15.802
tors. eta vs tors. theta energy: -34.541
Dist. restrs. and SS energy: 7.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -578.421499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.421499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.839272 (E_RNA)
where:
Base-Base interactions energy: -412.301
where: short stacking energy: -166.881
Base-Backbone interact. energy: -0.002
local terms energy: -166.536462
where:
bonds (distance) C4'-P energy: -26.588
bonds (distance) P-C4' energy: -28.403
flat angles C4'-P-C4' energy: -34.178
flat angles P-C4'-P energy: -26.513
tors. eta vs tors. theta energy: -50.855
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -564.686478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.686478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.756333 (E_RNA)
where:
Base-Base interactions energy: -398.228
where: short stacking energy: -151.049
Base-Backbone interact. energy: -0.001
local terms energy: -166.527279
where:
bonds (distance) C4'-P energy: -27.692
bonds (distance) P-C4' energy: -29.934
flat angles C4'-P-C4' energy: -36.369
flat angles P-C4'-P energy: -26.120
tors. eta vs tors. theta energy: -46.412
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: 3, replica: 6
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -562.140599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.140599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.328575 (E_RNA)
where:
Base-Base interactions energy: -398.311
where: short stacking energy: -153.281
Base-Backbone interact. energy: -0.134
local terms energy: -163.883930
where:
bonds (distance) C4'-P energy: -24.715
bonds (distance) P-C4' energy: -33.726
flat angles C4'-P-C4' energy: -30.284
flat angles P-C4'-P energy: -24.257
tors. eta vs tors. theta energy: -50.903
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: 5
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -548.026687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.026687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.238198 (E_RNA)
where:
Base-Base interactions energy: -402.223
where: short stacking energy: -160.793
Base-Backbone interact. energy: -0.157
local terms energy: -145.857928
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -18.285
flat angles C4'-P-C4' energy: -31.296
flat angles P-C4'-P energy: -21.945
tors. eta vs tors. theta energy: -47.306
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: 495
Temperature: 1.100000
Total energy: -515.268838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.268838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.564840 (E_RNA)
where:
Base-Base interactions energy: -383.833
where: short stacking energy: -136.935
Base-Backbone interact. energy: 2.911
local terms energy: -134.643290
where:
bonds (distance) C4'-P energy: -22.357
bonds (distance) P-C4' energy: -26.484
flat angles C4'-P-C4' energy: -28.281
flat angles P-C4'-P energy: -15.750
tors. eta vs tors. theta energy: -41.771
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: 7
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -541.116682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.116682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.460605 (E_RNA)
where:
Base-Base interactions energy: -391.238
where: short stacking energy: -157.149
Base-Backbone interact. energy: -0.584
local terms energy: -150.670982
where:
bonds (distance) C4'-P energy: -27.559
bonds (distance) P-C4' energy: -24.928
flat angles C4'-P-C4' energy: -29.643
flat angles P-C4'-P energy: -20.011
tors. eta vs tors. theta energy: -48.530
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -525.018890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.018890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.646054 (E_RNA)
where:
Base-Base interactions energy: -382.985
where: short stacking energy: -151.490
Base-Backbone interact. energy: -0.003
local terms energy: -143.376454
where:
bonds (distance) C4'-P energy: -24.476
bonds (distance) P-C4' energy: -21.923
flat angles C4'-P-C4' energy: -32.372
flat angles P-C4'-P energy: -18.315
tors. eta vs tors. theta energy: -46.290
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -519.033564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.033564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.119886 (E_RNA)
where:
Base-Base interactions energy: -385.010
where: short stacking energy: -153.696
Base-Backbone interact. energy: -0.294
local terms energy: -133.815996
where:
bonds (distance) C4'-P energy: -18.221
bonds (distance) P-C4' energy: -21.400
flat angles C4'-P-C4' energy: -30.300
flat angles P-C4'-P energy: -20.580
tors. eta vs tors. theta energy: -43.314
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -506.001618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.001618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.729397 (E_RNA)
where:
Base-Base interactions energy: -378.774
where: short stacking energy: -149.296
Base-Backbone interact. energy: -0.614
local terms energy: -127.680728
where:
bonds (distance) C4'-P energy: -15.868
bonds (distance) P-C4' energy: -20.285
flat angles C4'-P-C4' energy: -28.337
flat angles P-C4'-P energy: -20.734
tors. eta vs tors. theta energy: -42.457
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -407.208169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.208169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.650073 (E_RNA)
where:
Base-Base interactions energy: -294.022
where: short stacking energy: -109.844
Base-Backbone interact. energy: -0.105
local terms energy: -117.522814
where:
bonds (distance) C4'-P energy: -20.697
bonds (distance) P-C4' energy: -19.928
flat angles C4'-P-C4' energy: -23.306
flat angles P-C4'-P energy: -16.949
tors. eta vs tors. theta energy: -36.643
Dist. restrs. and SS energy: 4.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -576.357332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.357332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.613606 (E_RNA)
where:
Base-Base interactions energy: -408.285
where: short stacking energy: -164.898
Base-Backbone interact. energy: -0.005
local terms energy: -168.323437
where:
bonds (distance) C4'-P energy: -26.380
bonds (distance) P-C4' energy: -31.862
flat angles C4'-P-C4' energy: -33.102
flat angles P-C4'-P energy: -24.021
tors. eta vs tors. theta energy: -52.959
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -565.406649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.406649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.727261 (E_RNA)
where:
Base-Base interactions energy: -405.723
where: short stacking energy: -161.411
Base-Backbone interact. energy: -0.030
local terms energy: -159.974448
where:
bonds (distance) C4'-P energy: -22.995
bonds (distance) P-C4' energy: -30.334
flat angles C4'-P-C4' energy: -29.287
flat angles P-C4'-P energy: -27.064
tors. eta vs tors. theta energy: -50.294
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -553.173362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.173362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.605554 (E_RNA)
where:
Base-Base interactions energy: -392.583
where: short stacking energy: -153.327
Base-Backbone interact. energy: -0.001
local terms energy: -161.021457
where:
bonds (distance) C4'-P energy: -26.648
bonds (distance) P-C4' energy: -24.659
flat angles C4'-P-C4' energy: -34.029
flat angles P-C4'-P energy: -28.141
tors. eta vs tors. theta energy: -47.544
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: 6
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -554.927981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.927981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.214814 (E_RNA)
where:
Base-Base interactions energy: -395.532
where: short stacking energy: -160.748
Base-Backbone interact. energy: -0.009
local terms energy: -159.672941
where:
bonds (distance) C4'-P energy: -28.562
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -29.907
flat angles P-C4'-P energy: -22.197
tors. eta vs tors. theta energy: -47.679
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: 7
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -549.407007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.407007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.668495 (E_RNA)
where:
Base-Base interactions energy: -392.928
where: short stacking energy: -154.577
Base-Backbone interact. energy: -0.010
local terms energy: -159.843527
where:
bonds (distance) C4'-P energy: -26.397
bonds (distance) P-C4' energy: -27.523
flat angles C4'-P-C4' energy: -35.385
flat angles P-C4'-P energy: -24.732
tors. eta vs tors. theta energy: -45.806
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.112 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -527.402131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.402131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.464861 (E_RNA)
where:
Base-Base interactions energy: -381.101
where: short stacking energy: -147.569
Base-Backbone interact. energy: -0.035
local terms energy: -146.329314
where:
bonds (distance) C4'-P energy: -26.342
bonds (distance) P-C4' energy: -20.937
flat angles C4'-P-C4' energy: -31.489
flat angles P-C4'-P energy: -23.705
tors. eta vs tors. theta energy: -43.856
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: 2
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -523.210326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.210326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.078306 (E_RNA)
where:
Base-Base interactions energy: -365.427
where: short stacking energy: -153.250
Base-Backbone interact. energy: -0.074
local terms energy: -158.578130
where:
bonds (distance) C4'-P energy: -28.918
bonds (distance) P-C4' energy: -27.642
flat angles C4'-P-C4' energy: -30.765
flat angles P-C4'-P energy: -24.118
tors. eta vs tors. theta energy: -47.135
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: 8, replica: 1
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -511.425008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.425008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.833705 (E_RNA)
where:
Base-Base interactions energy: -381.664
where: short stacking energy: -155.626
Base-Backbone interact. energy: -0.009
local terms energy: -130.160800
where:
bonds (distance) C4'-P energy: -17.190
bonds (distance) P-C4' energy: -19.606
flat angles C4'-P-C4' energy: -24.621
flat angles P-C4'-P energy: -24.984
tors. eta vs tors. theta energy: -43.760
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -496.263738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.263738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.255991 (E_RNA)
where:
Base-Base interactions energy: -374.074
where: short stacking energy: -145.689
Base-Backbone interact. energy: -0.053
local terms energy: -123.128298
where:
bonds (distance) C4'-P energy: -13.771
bonds (distance) P-C4' energy: -26.288
flat angles C4'-P-C4' energy: -26.009
flat angles P-C4'-P energy: -14.662
tors. eta vs tors. theta energy: -42.398
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -392.129535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.129535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.220620 (E_RNA)
where:
Base-Base interactions energy: -286.216
where: short stacking energy: -109.490
Base-Backbone interact. energy: -0.242
local terms energy: -109.762491
where:
bonds (distance) C4'-P energy: -13.323
bonds (distance) P-C4' energy: -24.962
flat angles C4'-P-C4' energy: -23.191
flat angles P-C4'-P energy: -15.497
tors. eta vs tors. theta energy: -32.789
Dist. restrs. and SS energy: 4.091 (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: 10
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -572.317009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.317009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.458874 (E_RNA)
where:
Base-Base interactions energy: -414.562
where: short stacking energy: -166.003
Base-Backbone interact. energy: -0.002
local terms energy: -157.895570
where:
bonds (distance) C4'-P energy: -21.875
bonds (distance) P-C4' energy: -30.220
flat angles C4'-P-C4' energy: -32.421
flat angles P-C4'-P energy: -24.100
tors. eta vs tors. theta energy: -49.279
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: 2, replica: 5
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -562.340833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.340833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.437040 (E_RNA)
where:
Base-Base interactions energy: -401.466
where: short stacking energy: -158.160
Base-Backbone interact. energy: -0.005
local terms energy: -160.966020
where:
bonds (distance) C4'-P energy: -26.243
bonds (distance) P-C4' energy: -32.807
flat angles C4'-P-C4' energy: -29.015
flat angles P-C4'-P energy: -25.820
tors. eta vs tors. theta energy: -47.081
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: 3, replica: 4
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -571.151288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.151288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.266392 (E_RNA)
where:
Base-Base interactions energy: -414.833
where: short stacking energy: -163.231
Base-Backbone interact. energy: -0.806
local terms energy: -156.467877
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -34.123
flat angles C4'-P-C4' energy: -29.641
flat angles P-C4'-P energy: -18.948
tors. eta vs tors. theta energy: -46.373
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -550.897245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.897245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.414396 (E_RNA)
where:
Base-Base interactions energy: -394.540
where: short stacking energy: -158.247
Base-Backbone interact. energy: -0.085
local terms energy: -156.788827
where:
bonds (distance) C4'-P energy: -22.332
bonds (distance) P-C4' energy: -30.027
flat angles C4'-P-C4' energy: -34.096
flat angles P-C4'-P energy: -22.157
tors. eta vs tors. theta energy: -48.178
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -556.174036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.174036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.538298 (E_RNA)
where:
Base-Base interactions energy: -401.976
where: short stacking energy: -163.538
Base-Backbone interact. energy: -0.042
local terms energy: -154.520989
where:
bonds (distance) C4'-P energy: -23.388
bonds (distance) P-C4' energy: -29.916
flat angles C4'-P-C4' energy: -28.600
flat angles P-C4'-P energy: -23.150
tors. eta vs tors. theta energy: -49.467
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: 2
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -532.992790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.992790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.635387 (E_RNA)
where:
Base-Base interactions energy: -386.753
where: short stacking energy: -154.764
Base-Backbone interact. energy: -0.006
local terms energy: -147.016073
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -23.311
flat angles C4'-P-C4' energy: -31.610
flat angles P-C4'-P energy: -21.461
tors. eta vs tors. theta energy: -46.798
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -500.177225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.177225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.563653 (E_RNA)
where:
Base-Base interactions energy: -363.015
where: short stacking energy: -133.901
Base-Backbone interact. energy: 0.454
local terms energy: -138.003129
where:
bonds (distance) C4'-P energy: -20.236
bonds (distance) P-C4' energy: -27.998
flat angles C4'-P-C4' energy: -32.377
flat angles P-C4'-P energy: -18.349
tors. eta vs tors. theta energy: -39.043
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: 8
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -533.452682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.452682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.113850 (E_RNA)
where:
Base-Base interactions energy: -388.186
where: short stacking energy: -154.281
Base-Backbone interact. energy: -0.246
local terms energy: -146.719853
where:
bonds (distance) C4'-P energy: -24.259
bonds (distance) P-C4' energy: -26.330
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -21.077
tors. eta vs tors. theta energy: -44.489
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -504.277524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.277524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.828518 (E_RNA)
where:
Base-Base interactions energy: -373.779
where: short stacking energy: -145.597
Base-Backbone interact. energy: -0.131
local terms energy: -130.919022
where:
bonds (distance) C4'-P energy: -10.557
bonds (distance) P-C4' energy: -30.011
flat angles C4'-P-C4' energy: -23.881
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -47.193
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -412.752784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.752784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.428794 (E_RNA)
where:
Base-Base interactions energy: -298.092
where: short stacking energy: -104.097
Base-Backbone interact. energy: -0.183
local terms energy: -122.153603
where:
bonds (distance) C4'-P energy: -26.318
bonds (distance) P-C4' energy: -27.159
flat angles C4'-P-C4' energy: -20.298
flat angles P-C4'-P energy: -13.871
tors. eta vs tors. theta energy: -34.508
Dist. restrs. and SS energy: 7.676 (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: 10
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -568.968506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.968506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.208232 (E_RNA)
where:
Base-Base interactions energy: -410.226
where: short stacking energy: -167.231
Base-Backbone interact. energy: -0.008
local terms energy: -158.974430
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -27.442
flat angles C4'-P-C4' energy: -33.361
flat angles P-C4'-P energy: -23.017
tors. eta vs tors. theta energy: -49.973
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: 5
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -566.051585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.051585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.595830 (E_RNA)
where:
Base-Base interactions energy: -402.224
where: short stacking energy: -163.380
Base-Backbone interact. energy: -0.004
local terms energy: -164.367737
where:
bonds (distance) C4'-P energy: -28.164
bonds (distance) P-C4' energy: -30.798
flat angles C4'-P-C4' energy: -34.979
flat angles P-C4'-P energy: -20.353
tors. eta vs tors. theta energy: -50.073
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -559.204769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.204769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.412618 (E_RNA)
where:
Base-Base interactions energy: -406.465
where: short stacking energy: -159.078
Base-Backbone interact. energy: -0.001
local terms energy: -154.102679
where:
bonds (distance) C4'-P energy: -25.912
bonds (distance) P-C4' energy: -24.370
flat angles C4'-P-C4' energy: -32.184
flat angles P-C4'-P energy: -24.091
tors. eta vs tors. theta energy: -47.546
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -544.158859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.158859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.768608 (E_RNA)
where:
Base-Base interactions energy: -403.572
where: short stacking energy: -166.025
Base-Backbone interact. energy: -0.294
local terms energy: -140.903129
where:
bonds (distance) C4'-P energy: -21.718
bonds (distance) P-C4' energy: -28.236
flat angles C4'-P-C4' energy: -25.337
flat angles P-C4'-P energy: -18.095
tors. eta vs tors. theta energy: -47.516
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: 5, replica: 2
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -533.375156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.375156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.548291 (E_RNA)
where:
Base-Base interactions energy: -392.301
where: short stacking energy: -154.827
Base-Backbone interact. energy: -0.004
local terms energy: -141.242408
where:
bonds (distance) C4'-P energy: -27.575
bonds (distance) P-C4' energy: -29.238
flat angles C4'-P-C4' energy: -25.918
flat angles P-C4'-P energy: -15.690
tors. eta vs tors. theta energy: -42.821
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: 6
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -527.864808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.864808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.144276 (E_RNA)
where:
Base-Base interactions energy: -386.593
where: short stacking energy: -155.960
Base-Backbone interact. energy: -0.002
local terms energy: -141.548737
where:
bonds (distance) C4'-P energy: -23.747
bonds (distance) P-C4' energy: -21.661
flat angles C4'-P-C4' energy: -28.427
flat angles P-C4'-P energy: -21.334
tors. eta vs tors. theta energy: -46.379
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -527.202528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.202528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.681394 (E_RNA)
where:
Base-Base interactions energy: -380.519
where: short stacking energy: -152.248
Base-Backbone interact. energy: -0.023
local terms energy: -147.139923
where:
bonds (distance) C4'-P energy: -25.675
bonds (distance) P-C4' energy: -23.928
flat angles C4'-P-C4' energy: -31.497
flat angles P-C4'-P energy: -19.626
tors. eta vs tors. theta energy: -46.414
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: 9
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -472.341967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.341967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.298357 (E_RNA)
where:
Base-Base interactions energy: -339.601
where: short stacking energy: -131.530
Base-Backbone interact. energy: -0.120
local terms energy: -135.577169
where:
bonds (distance) C4'-P energy: -24.595
bonds (distance) P-C4' energy: -27.702
flat angles C4'-P-C4' energy: -26.719
flat angles P-C4'-P energy: -21.712
tors. eta vs tors. theta energy: -34.849
Dist. restrs. and SS energy: 2.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -513.153331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.153331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.961950 (E_RNA)
where:
Base-Base interactions energy: -375.929
where: short stacking energy: -145.397
Base-Backbone interact. energy: -0.006
local terms energy: -138.027322
where:
bonds (distance) C4'-P energy: -25.689
bonds (distance) P-C4' energy: -24.533
flat angles C4'-P-C4' energy: -20.676
flat angles P-C4'-P energy: -22.986
tors. eta vs tors. theta energy: -44.143
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -415.443354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.443354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.560299 (E_RNA)
where:
Base-Base interactions energy: -303.158
where: short stacking energy: -112.453
Base-Backbone interact. energy: 1.649
local terms energy: -118.841955
where:
bonds (distance) C4'-P energy: -17.988
bonds (distance) P-C4' energy: -23.507
flat angles C4'-P-C4' energy: -24.545
flat angles P-C4'-P energy: -18.295
tors. eta vs tors. theta energy: -34.506
Dist. restrs. and SS energy: 4.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -567.856007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.856007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.128522 (E_RNA)
where:
Base-Base interactions energy: -404.479
where: short stacking energy: -156.715
Base-Backbone interact. energy: -0.004
local terms energy: -163.645439
where:
bonds (distance) C4'-P energy: -27.867
bonds (distance) P-C4' energy: -25.489
flat angles C4'-P-C4' energy: -35.225
flat angles P-C4'-P energy: -26.207
tors. eta vs tors. theta energy: -48.857
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: 4
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -567.054659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.054659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.522597 (E_RNA)
where:
Base-Base interactions energy: -412.472
where: short stacking energy: -168.831
Base-Backbone interact. energy: -0.123
local terms energy: -154.927704
where:
bonds (distance) C4'-P energy: -24.537
bonds (distance) P-C4' energy: -25.438
flat angles C4'-P-C4' energy: -32.018
flat angles P-C4'-P energy: -22.893
tors. eta vs tors. theta energy: -50.042
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -550.767052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.767052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.480137 (E_RNA)
where:
Base-Base interactions energy: -398.748
where: short stacking energy: -162.021
Base-Backbone interact. energy: -0.000
local terms energy: -152.732308
where:
bonds (distance) C4'-P energy: -24.090
bonds (distance) P-C4' energy: -26.717
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -23.953
tors. eta vs tors. theta energy: -48.030
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -547.077803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.077803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.720853 (E_RNA)
where:
Base-Base interactions energy: -390.111
where: short stacking energy: -159.649
Base-Backbone interact. energy: -0.031
local terms energy: -158.282107
where:
bonds (distance) C4'-P energy: -23.084
bonds (distance) P-C4' energy: -27.839
flat angles C4'-P-C4' energy: -31.116
flat angles P-C4'-P energy: -24.006
tors. eta vs tors. theta energy: -52.236
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -556.079843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.079843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.250367 (E_RNA)
where:
Base-Base interactions energy: -401.834
where: short stacking energy: -155.196
Base-Backbone interact. energy: -0.232
local terms energy: -154.184040
where:
bonds (distance) C4'-P energy: -17.793
bonds (distance) P-C4' energy: -30.248
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -23.676
tors. eta vs tors. theta energy: -50.240
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: 6, replica: 8
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -538.207888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.207888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.377366 (E_RNA)
where:
Base-Base interactions energy: -388.695
where: short stacking energy: -153.142
Base-Backbone interact. energy: -0.084
local terms energy: -149.598829
where:
bonds (distance) C4'-P energy: -27.250
bonds (distance) P-C4' energy: -23.462
flat angles C4'-P-C4' energy: -28.094
flat angles P-C4'-P energy: -23.150
tors. eta vs tors. theta energy: -47.643
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: 6
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -525.540960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.540960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.718935 (E_RNA)
where:
Base-Base interactions energy: -386.577
where: short stacking energy: -150.366
Base-Backbone interact. energy: -0.373
local terms energy: -138.768856
where:
bonds (distance) C4'-P energy: -17.189
bonds (distance) P-C4' energy: -18.847
flat angles C4'-P-C4' energy: -33.732
flat angles P-C4'-P energy: -21.965
tors. eta vs tors. theta energy: -47.036
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: 8, replica: 1
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -525.843793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.843793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.551974 (E_RNA)
where:
Base-Base interactions energy: -372.284
where: short stacking energy: -137.062
Base-Backbone interact. energy: -0.041
local terms energy: -154.226396
where:
bonds (distance) C4'-P energy: -26.318
bonds (distance) P-C4' energy: -28.524
flat angles C4'-P-C4' energy: -31.975
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -44.645
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -492.068702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.068702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.805244 (E_RNA)
where:
Base-Base interactions energy: -354.706
where: short stacking energy: -133.964
Base-Backbone interact. energy: -0.117
local terms energy: -140.203239
where:
bonds (distance) C4'-P energy: -17.301
bonds (distance) P-C4' energy: -28.907
flat angles C4'-P-C4' energy: -33.266
flat angles P-C4'-P energy: -18.255
tors. eta vs tors. theta energy: -42.474
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -462.759874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.759874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.158572 (E_RNA)
where:
Base-Base interactions energy: -334.110
where: short stacking energy: -134.203
Base-Backbone interact. energy: -0.228
local terms energy: -132.553738
where:
bonds (distance) C4'-P energy: -18.120
bonds (distance) P-C4' energy: -26.427
flat angles C4'-P-C4' energy: -25.871
flat angles P-C4'-P energy: -19.623
tors. eta vs tors. theta energy: -42.513
Dist. restrs. and SS energy: 2.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -568.018372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.018372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.309634 (E_RNA)
where:
Base-Base interactions energy: -414.889
where: short stacking energy: -164.249
Base-Backbone interact. energy: -0.043
local terms energy: -154.303464
where:
bonds (distance) C4'-P energy: -18.948
bonds (distance) P-C4' energy: -28.646
flat angles C4'-P-C4' energy: -33.769
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -49.524
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -569.061381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.061381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.284945 (E_RNA)
where:
Base-Base interactions energy: -411.637
where: short stacking energy: -168.776
Base-Backbone interact. energy: -0.002
local terms energy: -157.645752
where:
bonds (distance) C4'-P energy: -29.122
bonds (distance) P-C4' energy: -26.056
flat angles C4'-P-C4' energy: -29.225
flat angles P-C4'-P energy: -24.758
tors. eta vs tors. theta energy: -48.484
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: 5
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -550.502177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.502177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.838131 (E_RNA)
where:
Base-Base interactions energy: -393.864
where: short stacking energy: -156.677
Base-Backbone interact. energy: -0.224
local terms energy: -156.750804
where:
bonds (distance) C4'-P energy: -25.728
bonds (distance) P-C4' energy: -27.186
flat angles C4'-P-C4' energy: -34.763
flat angles P-C4'-P energy: -24.340
tors. eta vs tors. theta energy: -44.734
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 500
Temperature: 1.050000
Total energy: -561.337574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.337574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.268073 (E_RNA)
where:
Base-Base interactions energy: -405.096
where: short stacking energy: -160.080
Base-Backbone interact. energy: -0.050
local terms energy: -157.121887
where:
bonds (distance) C4'-P energy: -25.978
bonds (distance) P-C4' energy: -27.763
flat angles C4'-P-C4' energy: -32.851
flat angles P-C4'-P energy: -21.742
tors. eta vs tors. theta energy: -48.787
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: 5, replica: 8
=====================================
Write number: 500
Temperature: 1.100000
Total energy: -546.327864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.327864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.489773 (E_RNA)
where:
Base-Base interactions energy: -399.815
where: short stacking energy: -157.274
Base-Backbone interact. energy: -0.043
local terms energy: -147.698771
where:
bonds (distance) C4'-P energy: -24.347
bonds (distance) P-C4' energy: -25.479
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -18.698
tors. eta vs tors. theta energy: -49.525
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 500
Temperature: 1.150000
Total energy: -537.817867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.817867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.995361 (E_RNA)
where:
Base-Base interactions energy: -385.494
where: short stacking energy: -154.027
Base-Backbone interact. energy: -0.114
local terms energy: -154.396449
where:
bonds (distance) C4'-P energy: -24.332
bonds (distance) P-C4' energy: -28.226
flat angles C4'-P-C4' energy: -33.345
flat angles P-C4'-P energy: -24.179
tors. eta vs tors. theta energy: -44.314
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 500
Temperature: 1.200000
Total energy: -517.829645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.829645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.093994 (E_RNA)
where:
Base-Base interactions energy: -386.367
where: short stacking energy: -144.815
Base-Backbone interact. energy: -0.708
local terms energy: -131.019394
where:
bonds (distance) C4'-P energy: -15.521
bonds (distance) P-C4' energy: -21.353
flat angles C4'-P-C4' energy: -28.036
flat angles P-C4'-P energy: -23.929
tors. eta vs tors. theta energy: -42.181
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 500
Temperature: 1.250000
Total energy: -522.604201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.604201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.529544 (E_RNA)
where:
Base-Base interactions energy: -380.466
where: short stacking energy: -153.558
Base-Backbone interact. energy: -0.057
local terms energy: -146.005979
where:
bonds (distance) C4'-P energy: -21.215
bonds (distance) P-C4' energy: -27.368
flat angles C4'-P-C4' energy: -29.693
flat angles P-C4'-P energy: -22.069
tors. eta vs tors. theta energy: -45.660
Dist. restrs. and SS energy: 3.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 500
Temperature: 1.300000
Total energy: -485.812958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.812958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.457808 (E_RNA)
where:
Base-Base interactions energy: -358.683
where: short stacking energy: -134.561
Base-Backbone interact. energy: -0.006
local terms energy: -127.980924
where:
bonds (distance) C4'-P energy: -22.236
bonds (distance) P-C4' energy: -23.885
flat angles C4'-P-C4' energy: -28.044
flat angles P-C4'-P energy: -16.245
tors. eta vs tors. theta energy: -37.571
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -521.578491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.578491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.347283 (E_RNA)
where:
Base-Base interactions energy: -383.792
where: short stacking energy: -144.563
Base-Backbone interact. energy: 0.335
local terms energy: -138.890095
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -25.600
flat angles C4'-P-C4' energy: -28.625
flat angles P-C4'-P energy: -16.421
tors. eta vs tors. theta energy: -46.633
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -577.766334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.766334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.105793 (E_RNA)
where:
Base-Base interactions energy: -415.002
where: short stacking energy: -165.061
Base-Backbone interact. energy: -0.042
local terms energy: -163.535345
where:
bonds (distance) C4'-P energy: -21.610
bonds (distance) P-C4' energy: -31.025
flat angles C4'-P-C4' energy: -31.055
flat angles P-C4'-P energy: -28.611
tors. eta vs tors. theta energy: -51.234
Dist. restrs. and SS energy: 0.339 (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: 10
=====================================
Write number: 501
Temperature: 0.950000
Total energy: -559.366119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.366119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.601000 (E_RNA)
where:
Base-Base interactions energy: -404.999
where: short stacking energy: -163.478
Base-Backbone interact. energy: -0.015
local terms energy: -154.586622
where:
bonds (distance) C4'-P energy: -24.034
bonds (distance) P-C4' energy: -28.199
flat angles C4'-P-C4' energy: -32.605
flat angles P-C4'-P energy: -22.031
tors. eta vs tors. theta energy: -47.717
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 501
Temperature: 1.000000
Total energy: -547.704062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.704062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.917883 (E_RNA)
where:
Base-Base interactions energy: -401.692
where: short stacking energy: -154.890
Base-Backbone interact. energy: -0.003
local terms energy: -146.223646
where:
bonds (distance) C4'-P energy: -27.696
bonds (distance) P-C4' energy: -21.840
flat angles C4'-P-C4' energy: -32.827
flat angles P-C4'-P energy: -19.251
tors. eta vs tors. theta energy: -44.610
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: 4, replica: 7
=====================================
Write number: 501
Temperature: 1.050000
Total energy: -546.741636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.741636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.303500 (E_RNA)
where:
Base-Base interactions energy: -395.442
where: short stacking energy: -163.038
Base-Backbone interact. energy: -0.059
local terms energy: -151.816934
where:
bonds (distance) C4'-P energy: -26.581
bonds (distance) P-C4' energy: -24.483
flat angles C4'-P-C4' energy: -30.840
flat angles P-C4'-P energy: -18.677
tors. eta vs tors. theta energy: -51.236
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 501
Temperature: 1.100000
Total energy: -540.688172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.688172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.163581 (E_RNA)
where:
Base-Base interactions energy: -402.632
where: short stacking energy: -161.466
Base-Backbone interact. energy: -0.005
local terms energy: -144.973307
where:
bonds (distance) C4'-P energy: -19.697
bonds (distance) P-C4' energy: -25.796
flat angles C4'-P-C4' energy: -28.338
flat angles P-C4'-P energy: -21.955
tors. eta vs tors. theta energy: -49.188
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.446 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 501
Temperature: 1.150000
Total energy: -533.392962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.392962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.681874 (E_RNA)
where:
Base-Base interactions energy: -388.486
where: short stacking energy: -152.193
Base-Backbone interact. energy: -0.006
local terms energy: -145.190637
where:
bonds (distance) C4'-P energy: -25.387
bonds (distance) P-C4' energy: -25.401
flat angles C4'-P-C4' energy: -27.453
flat angles P-C4'-P energy: -19.159
tors. eta vs tors. theta energy: -47.791
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: 2
=====================================
Write number: 501
Temperature: 1.200000
Total energy: -520.991613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.991613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.182422 (E_RNA)
where:
Base-Base interactions energy: -385.424
where: short stacking energy: -146.740
Base-Backbone interact. energy: 0.196
local terms energy: -136.701916
where:
bonds (distance) C4'-P energy: -23.379
bonds (distance) P-C4' energy: -26.233
flat angles C4'-P-C4' energy: -22.819
flat angles P-C4'-P energy: -22.686
tors. eta vs tors. theta energy: -41.584
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 501
Temperature: 1.250000
Total energy: -530.912470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.912470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.820905 (E_RNA)
where:
Base-Base interactions energy: -388.119
where: short stacking energy: -156.035
Base-Backbone interact. energy: -0.325
local terms energy: -143.377309
where:
bonds (distance) C4'-P energy: -16.504
bonds (distance) P-C4' energy: -32.119
flat angles C4'-P-C4' energy: -30.103
flat angles P-C4'-P energy: -17.496
tors. eta vs tors. theta energy: -47.156
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 501
Temperature: 1.300000
Total energy: -522.547969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.547969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.079705 (E_RNA)
where:
Base-Base interactions energy: -386.404
where: short stacking energy: -151.826
Base-Backbone interact. energy: -0.023
local terms energy: -136.652566
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -17.726
flat angles C4'-P-C4' energy: -32.005
flat angles P-C4'-P energy: -18.973
tors. eta vs tors. theta energy: -43.292
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: 10, replica: 3
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -503.786278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.786278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.013348 (E_RNA)
where:
Base-Base interactions energy: -375.775
where: short stacking energy: -148.923
Base-Backbone interact. energy: -0.014
local terms energy: -131.328854
where:
bonds (distance) C4'-P energy: -22.956
bonds (distance) P-C4' energy: -20.513
flat angles C4'-P-C4' energy: -28.802
flat angles P-C4'-P energy: -12.293
tors. eta vs tors. theta energy: -46.764
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.104 (S_LIMSPR_RNA)
replica 10 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 16874170
moves confirmed later: 17920486
all moves confirmed: 34794656
percent of confirmed moves: 4.349332
current total energy: -545.217700
recalc. total energy: -545.217700
replica 4 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 16569608
moves confirmed later: 17558054
all moves confirmed: 34127662
percent of confirmed moves: 4.265958
current total energy: -528.754094
recalc. total energy: -528.754094
replica 7 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 16648504
moves confirmed later: 17687580
all moves confirmed: 34336084
percent of confirmed moves: 4.292010
current total energy: -515.294602
recalc. total energy: -515.294602
replica 5 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 16798922
moves confirmed later: 17883198
all moves confirmed: 34682120
percent of confirmed moves: 4.335265
current total energy: -529.370993
recalc. total energy: -529.370993
replica 8 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 18043885
moves confirmed later: 19334332
all moves confirmed: 37378217
percent of confirmed moves: 4.672277
current total energy: -499.192726
recalc. total energy: -499.192726
replica 6 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 18255071
moves confirmed later: 19516464
all moves confirmed: 37771535
percent of confirmed moves: 4.721442
current total energy: -472.271727
recalc. total energy: -472.271727
replica 1 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 16776855
moves confirmed later: 17854610
all moves confirmed: 34631465
percent of confirmed moves: 4.328933
current total energy: -477.493852
recalc. total energy: -477.493852
replica 2 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 16672859
moves confirmed later: 17648373
all moves confirmed: 34321232
percent of confirmed moves: 4.290154
current total energy: -456.989632
recalc. total energy: -456.989632
replica 3 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 18686608
moves confirmed later: 20057637
all moves confirmed: 38744245
percent of confirmed moves: 4.843031
current total energy: -457.622569
recalc. total energy: -457.622569
replica 9 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 17438725
moves confirmed later: 18668592
all moves confirmed: 36107317
percent of confirmed moves: 4.513415
current total energy: -435.693068
recalc. total energy: -435.693068
out arg RESULTS//1/abcb1-8e6c41dc_01
Time of doing 8000000 iterations: 9396.436 seconds