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/IGF2R-ae8e7f29/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R-ae8e7f29/inputs/seq.fa: 2
curr_seq: _CGCAGGUAACGAUGGGAAAUU_
curr_seq: _UUUCCCAUCGUUACCUGCGGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGCAGGUAACGAUGGGAAAUU
chainId: B, chainSeq: UUUCCCAUCGUUACCUGCGGU
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/IGF2R-ae8e7f29/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R-ae8e7f29/inputs/seq.fa: 2
curr_seq: _CGCAGGUAACGAUGGGAAAUU_
curr_seq: _UUUCCCAUCGUUACCUGCGGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGCAGGUAACGAUGGGAAAUU
chainId: B, chainSeq: UUUCCCAUCGUUACCUGCGGU
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/IGF2R-ae8e7f29/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R-ae8e7f29/inputs/seq.fa: 2
curr_seq: _CGCAGGUAACGAUGGGAAAUU_
curr_seq: _UUUCCCAUCGUUACCUGCGGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGCAGGUAACGAUGGGAAAUU
chainId: B, chainSeq: UUUCCCAUCGUUACCUGCGGU
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/IGF2R-ae8e7f29/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R-ae8e7f29/inputs/seq.fa: 2
curr_seq: _CGCAGGUAACGAUGGGAAAUU_
curr_seq: _UUUCCCAUCGUUACCUGCGGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGCAGGUAACGAUGGGAAAUU
chainId: B, chainSeq: UUUCCCAUCGUUACCUGCGGU
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/IGF2R-ae8e7f29/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R-ae8e7f29/inputs/seq.fa: 2
curr_seq: _CGCAGGUAACGAUGGGAAAUU_
curr_seq: _UUUCCCAUCGUUACCUGCGGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGCAGGUAACGAUGGGAAAUU
chainId: B, chainSeq: UUUCCCAUCGUUACCUGCGGU
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/IGF2R-ae8e7f29/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R-ae8e7f29/inputs/seq.fa: 2
curr_seq: _CGCAGGUAACGAUGGGAAAUU_
curr_seq: _UUUCCCAUCGUUACCUGCGGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGCAGGUAACGAUGGGAAAUU
chainId: B, chainSeq: UUUCCCAUCGUUACCUGCGGU
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/IGF2R-ae8e7f29/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R-ae8e7f29/inputs/seq.fa: 2
curr_seq: _CGCAGGUAACGAUGGGAAAUU_
curr_seq: _UUUCCCAUCGUUACCUGCGGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGCAGGUAACGAUGGGAAAUU
chainId: B, chainSeq: UUUCCCAUCGUUACCUGCGGU
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/IGF2R-ae8e7f29/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R-ae8e7f29/inputs/seq.fa: 2
curr_seq: _CGCAGGUAACGAUGGGAAAUU_
curr_seq: _UUUCCCAUCGUUACCUGCGGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGCAGGUAACGAUGGGAAAUU
chainId: B, chainSeq: UUUCCCAUCGUUACCUGCGGU
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/IGF2R-ae8e7f29/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R-ae8e7f29/inputs/seq.fa: 2
curr_seq: _CGCAGGUAACGAUGGGAAAUU_
curr_seq: _UUUCCCAUCGUUACCUGCGGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGCAGGUAACGAUGGGAAAUU
chainId: B, chainSeq: UUUCCCAUCGUUACCUGCGGU
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/IGF2R-ae8e7f29/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/IGF2R-ae8e7f29/inputs/seq.fa: 2
curr_seq: _CGCAGGUAACGAUGGGAAAUU_
curr_seq: _UUUCCCAUCGUUACCUGCGGU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGCAGGUAACGAUGGGAAAUU
chainId: B, chainSeq: UUUCCCAUCGUUACCUGCGGU
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: 642.672461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.672461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.306246 (E_RNA)
where:
Base-Base interactions energy: -5.805
where: short stacking energy: -5.805
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: 745.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 66.769 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 642.672461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.672461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.306246 (E_RNA)
where:
Base-Base interactions energy: -5.805
where: short stacking energy: -5.805
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: 745.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 66.769 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 642.672461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.672461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.306246 (E_RNA)
where:
Base-Base interactions energy: -5.805
where: short stacking energy: -5.805
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: 745.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 66.769 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 642.672461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.672461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.306246 (E_RNA)
where:
Base-Base interactions energy: -5.805
where: short stacking energy: -5.805
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: 745.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 66.769 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 642.672461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.672461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.306246 (E_RNA)
where:
Base-Base interactions energy: -5.805
where: short stacking energy: -5.805
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: 745.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 66.769 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 642.672461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.672461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.306246 (E_RNA)
where:
Base-Base interactions energy: -5.805
where: short stacking energy: -5.805
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: 745.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 66.769 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 642.672461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.672461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.306246 (E_RNA)
where:
Base-Base interactions energy: -5.805
where: short stacking energy: -5.805
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: 745.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 66.769 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 642.672461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.672461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.306246 (E_RNA)
where:
Base-Base interactions energy: -5.805
where: short stacking energy: -5.805
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: 745.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 66.769 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 642.672461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.672461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.306246 (E_RNA)
where:
Base-Base interactions energy: -5.805
where: short stacking energy: -5.805
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: 745.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 66.769 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 642.672461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.672461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.306246 (E_RNA)
where:
Base-Base interactions energy: -5.805
where: short stacking energy: -5.805
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: 745.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 66.769 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -349.624574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.624574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.998206 (E_RNA)
where:
Base-Base interactions energy: -252.713
where: short stacking energy: -91.065
Base-Backbone interact. energy: -0.238
local terms energy: -104.604218
where:
bonds (distance) C4'-P energy: -27.700
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -21.518
flat angles P-C4'-P energy: -10.995
tors. eta vs tors. theta energy: -16.572
Dist. restrs. and SS energy: 7.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -326.601672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.601672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.842076 (E_RNA)
where:
Base-Base interactions energy: -242.032
where: short stacking energy: -75.499
Base-Backbone interact. energy: -0.599
local terms energy: -90.281038
where:
bonds (distance) C4'-P energy: -27.531
bonds (distance) P-C4' energy: -27.378
flat angles C4'-P-C4' energy: -10.824
flat angles P-C4'-P energy: -13.150
tors. eta vs tors. theta energy: -11.397
Dist. restrs. and SS energy: 6.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -289.573901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.573901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.648847 (E_RNA)
where:
Base-Base interactions energy: -200.854
where: short stacking energy: -63.400
Base-Backbone interact. energy: -1.034
local terms energy: -98.702801
where:
bonds (distance) C4'-P energy: -21.599
bonds (distance) P-C4' energy: -26.104
flat angles C4'-P-C4' energy: -23.679
flat angles P-C4'-P energy: -12.425
tors. eta vs tors. theta energy: -14.897
Dist. restrs. and SS energy: 10.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -327.317928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.317928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.039996 (E_RNA)
where:
Base-Base interactions energy: -238.825
where: short stacking energy: -76.754
Base-Backbone interact. energy: -0.116
local terms energy: -94.790923
where:
bonds (distance) C4'-P energy: -20.291
bonds (distance) P-C4' energy: -21.465
flat angles C4'-P-C4' energy: -18.408
flat angles P-C4'-P energy: -17.952
tors. eta vs tors. theta energy: -16.675
Dist. restrs. and SS energy: 4.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -324.081901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.081901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.158996 (E_RNA)
where:
Base-Base interactions energy: -226.723
where: short stacking energy: -80.491
Base-Backbone interact. energy: -0.485
local terms energy: -103.951134
where:
bonds (distance) C4'-P energy: -25.294
bonds (distance) P-C4' energy: -25.664
flat angles C4'-P-C4' energy: -18.777
flat angles P-C4'-P energy: -14.721
tors. eta vs tors. theta energy: -19.495
Dist. restrs. and SS energy: 7.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -363.505793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.505793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.301361 (E_RNA)
where:
Base-Base interactions energy: -266.989
where: short stacking energy: -108.554
Base-Backbone interact. energy: -0.146
local terms energy: -104.167160
where:
bonds (distance) C4'-P energy: -21.291
bonds (distance) P-C4' energy: -26.237
flat angles C4'-P-C4' energy: -13.396
flat angles P-C4'-P energy: -15.125
tors. eta vs tors. theta energy: -28.118
Dist. restrs. and SS energy: 7.796 (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: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -356.100307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.100307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.083255 (E_RNA)
where:
Base-Base interactions energy: -277.425
where: short stacking energy: -89.918
Base-Backbone interact. energy: -0.165
local terms energy: -88.492588
where:
bonds (distance) C4'-P energy: -19.192
bonds (distance) P-C4' energy: -19.796
flat angles C4'-P-C4' energy: -24.903
flat angles P-C4'-P energy: -2.617
tors. eta vs tors. theta energy: -21.984
Dist. restrs. and SS energy: 9.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -314.300619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.300619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.398346 (E_RNA)
where:
Base-Base interactions energy: -229.645
where: short stacking energy: -88.999
Base-Backbone interact. energy: -0.210
local terms energy: -96.544186
where:
bonds (distance) C4'-P energy: -18.897
bonds (distance) P-C4' energy: -18.273
flat angles C4'-P-C4' energy: -17.569
flat angles P-C4'-P energy: -16.391
tors. eta vs tors. theta energy: -25.415
Dist. restrs. and SS energy: 12.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -257.545405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.545405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.664935 (E_RNA)
where:
Base-Base interactions energy: -185.156
where: short stacking energy: -66.509
Base-Backbone interact. energy: 0.067
local terms energy: -88.098154
where:
bonds (distance) C4'-P energy: -25.783
bonds (distance) P-C4' energy: -19.904
flat angles C4'-P-C4' energy: -15.613
flat angles P-C4'-P energy: -9.033
tors. eta vs tors. theta energy: -17.766
Dist. restrs. and SS energy: 13.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.522 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -297.754757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.754757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.406572 (E_RNA)
where:
Base-Base interactions energy: -221.119
where: short stacking energy: -70.051
Base-Backbone interact. energy: -0.265
local terms energy: -88.023066
where:
bonds (distance) C4'-P energy: -19.872
bonds (distance) P-C4' energy: -12.107
flat angles C4'-P-C4' energy: -20.896
flat angles P-C4'-P energy: -16.272
tors. eta vs tors. theta energy: -18.877
Dist. restrs. and SS energy: 11.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -385.376217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.376217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.001668 (E_RNA)
where:
Base-Base interactions energy: -273.626
where: short stacking energy: -72.665
Base-Backbone interact. energy: -0.784
local terms energy: -116.933618
where:
bonds (distance) C4'-P energy: -21.878
bonds (distance) P-C4' energy: -31.940
flat angles C4'-P-C4' energy: -28.207
flat angles P-C4'-P energy: -17.664
tors. eta vs tors. theta energy: -17.245
Dist. restrs. and SS energy: 5.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -356.957378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.957378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.553683 (E_RNA)
where:
Base-Base interactions energy: -260.819
where: short stacking energy: -84.575
Base-Backbone interact. energy: -0.243
local terms energy: -99.992381
where:
bonds (distance) C4'-P energy: -25.601
bonds (distance) P-C4' energy: -28.283
flat angles C4'-P-C4' energy: -25.513
flat angles P-C4'-P energy: -6.609
tors. eta vs tors. theta energy: -13.987
Dist. restrs. and SS energy: 3.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -337.541960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.541960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.356789 (E_RNA)
where:
Base-Base interactions energy: -239.042
where: short stacking energy: -87.558
Base-Backbone interact. energy: 0.614
local terms energy: -104.928333
where:
bonds (distance) C4'-P energy: -23.063
bonds (distance) P-C4' energy: -28.009
flat angles C4'-P-C4' energy: -24.519
flat angles P-C4'-P energy: -13.888
tors. eta vs tors. theta energy: -15.450
Dist. restrs. and SS energy: 5.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -365.831834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.831834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.164697 (E_RNA)
where:
Base-Base interactions energy: -256.502
where: short stacking energy: -87.473
Base-Backbone interact. energy: -0.597
local terms energy: -115.065804
where:
bonds (distance) C4'-P energy: -24.627
bonds (distance) P-C4' energy: -32.186
flat angles C4'-P-C4' energy: -21.105
flat angles P-C4'-P energy: -15.746
tors. eta vs tors. theta energy: -21.402
Dist. restrs. and SS energy: 6.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -331.854441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.854441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.724579 (E_RNA)
where:
Base-Base interactions energy: -241.345
where: short stacking energy: -86.171
Base-Backbone interact. energy: -0.031
local terms energy: -96.805013
where:
bonds (distance) C4'-P energy: -21.471
bonds (distance) P-C4' energy: -20.625
flat angles C4'-P-C4' energy: -21.503
flat angles P-C4'-P energy: -13.428
tors. eta vs tors. theta energy: -19.778
Dist. restrs. and SS energy: 5.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -379.639717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.639717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.416798 (E_RNA)
where:
Base-Base interactions energy: -277.111
where: short stacking energy: -95.182
Base-Backbone interact. energy: -0.386
local terms energy: -115.771342
where:
bonds (distance) C4'-P energy: -24.873
bonds (distance) P-C4' energy: -30.868
flat angles C4'-P-C4' energy: -17.987
flat angles P-C4'-P energy: -15.981
tors. eta vs tors. theta energy: -26.062
Dist. restrs. and SS energy: 12.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -375.477070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.477070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.773448 (E_RNA)
where:
Base-Base interactions energy: -271.926
where: short stacking energy: -84.426
Base-Backbone interact. energy: -0.254
local terms energy: -107.012205
where:
bonds (distance) C4'-P energy: -22.856
bonds (distance) P-C4' energy: -23.950
flat angles C4'-P-C4' energy: -22.605
flat angles P-C4'-P energy: -19.150
tors. eta vs tors. theta energy: -18.452
Dist. restrs. and SS energy: 3.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -359.335240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.335240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.030559 (E_RNA)
where:
Base-Base interactions energy: -266.987
where: short stacking energy: -83.930
Base-Backbone interact. energy: -0.551
local terms energy: -100.492414
where:
bonds (distance) C4'-P energy: -23.732
bonds (distance) P-C4' energy: -21.501
flat angles C4'-P-C4' energy: -24.150
flat angles P-C4'-P energy: -10.031
tors. eta vs tors. theta energy: -21.078
Dist. restrs. and SS energy: 8.695 (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: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -335.338626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.338626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.744414 (E_RNA)
where:
Base-Base interactions energy: -240.418
where: short stacking energy: -86.402
Base-Backbone interact. energy: -1.184
local terms energy: -97.561307
where:
bonds (distance) C4'-P energy: -22.147
bonds (distance) P-C4' energy: -20.655
flat angles C4'-P-C4' energy: -25.461
flat angles P-C4'-P energy: -7.238
tors. eta vs tors. theta energy: -22.060
Dist. restrs. and SS energy: 3.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -358.517684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.517684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.604614 (E_RNA)
where:
Base-Base interactions energy: -271.516
where: short stacking energy: -96.449
Base-Backbone interact. energy: -0.124
local terms energy: -96.964613
where:
bonds (distance) C4'-P energy: -16.050
bonds (distance) P-C4' energy: -20.075
flat angles C4'-P-C4' energy: -18.535
flat angles P-C4'-P energy: -13.459
tors. eta vs tors. theta energy: -28.846
Dist. restrs. and SS energy: 10.087 (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: 2
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -400.598442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.598442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.132028 (E_RNA)
where:
Base-Base interactions energy: -302.448
where: short stacking energy: -108.040
Base-Backbone interact. energy: -0.389
local terms energy: -105.294578
where:
bonds (distance) C4'-P energy: -23.076
bonds (distance) P-C4' energy: -33.208
flat angles C4'-P-C4' energy: -17.536
flat angles P-C4'-P energy: -13.280
tors. eta vs tors. theta energy: -18.195
Dist. restrs. and SS energy: 7.534 (S_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: -384.849104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.849104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.068062 (E_RNA)
where:
Base-Base interactions energy: -277.408
where: short stacking energy: -78.623
Base-Backbone interact. energy: -0.439
local terms energy: -111.220808
where:
bonds (distance) C4'-P energy: -28.079
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -18.877
flat angles P-C4'-P energy: -20.983
tors. eta vs tors. theta energy: -16.069
Dist. restrs. and SS energy: 4.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -371.923134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.923134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.595523 (E_RNA)
where:
Base-Base interactions energy: -278.118
where: short stacking energy: -96.382
Base-Backbone interact. energy: 0.265
local terms energy: -102.404278
where:
bonds (distance) C4'-P energy: -20.481
bonds (distance) P-C4' energy: -23.328
flat angles C4'-P-C4' energy: -27.165
flat angles P-C4'-P energy: -10.510
tors. eta vs tors. theta energy: -20.920
Dist. restrs. and SS energy: 7.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -342.786114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.786114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.826985 (E_RNA)
where:
Base-Base interactions energy: -251.138
where: short stacking energy: -94.174
Base-Backbone interact. energy: 0.199
local terms energy: -98.914113
where:
bonds (distance) C4'-P energy: -21.412
bonds (distance) P-C4' energy: -24.990
flat angles C4'-P-C4' energy: -21.362
flat angles P-C4'-P energy: -8.029
tors. eta vs tors. theta energy: -23.120
Dist. restrs. and SS energy: 7.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -420.263767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.263767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.072938 (E_RNA)
where:
Base-Base interactions energy: -307.312
where: short stacking energy: -108.583
Base-Backbone interact. energy: -0.246
local terms energy: -117.515239
where:
bonds (distance) C4'-P energy: -23.871
bonds (distance) P-C4' energy: -27.058
flat angles C4'-P-C4' energy: -24.752
flat angles P-C4'-P energy: -18.428
tors. eta vs tors. theta energy: -23.406
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: 6, replica: 4
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -361.006073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.006073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.866626 (E_RNA)
where:
Base-Base interactions energy: -278.201
where: short stacking energy: -91.993
Base-Backbone interact. energy: -0.212
local terms energy: -100.900892
where:
bonds (distance) C4'-P energy: -16.973
bonds (distance) P-C4' energy: -25.007
flat angles C4'-P-C4' energy: -28.657
flat angles P-C4'-P energy: -7.810
tors. eta vs tors. theta energy: -22.454
Dist. restrs. and SS energy: 17.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -392.671200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.671200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.475771 (E_RNA)
where:
Base-Base interactions energy: -278.498
where: short stacking energy: -114.777
Base-Backbone interact. energy: -1.263
local terms energy: -125.715377
where:
bonds (distance) C4'-P energy: -26.703
bonds (distance) P-C4' energy: -29.492
flat angles C4'-P-C4' energy: -25.020
flat angles P-C4'-P energy: -15.847
tors. eta vs tors. theta energy: -28.653
Dist. restrs. and SS energy: 12.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -373.524660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.524660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.443526 (E_RNA)
where:
Base-Base interactions energy: -268.699
where: short stacking energy: -91.947
Base-Backbone interact. energy: -0.119
local terms energy: -112.625877
where:
bonds (distance) C4'-P energy: -28.093
bonds (distance) P-C4' energy: -21.332
flat angles C4'-P-C4' energy: -25.585
flat angles P-C4'-P energy: -11.915
tors. eta vs tors. theta energy: -25.701
Dist. restrs. and SS energy: 7.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -396.266060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.266060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.352016 (E_RNA)
where:
Base-Base interactions energy: -291.686
where: short stacking energy: -109.423
Base-Backbone interact. energy: -0.223
local terms energy: -112.886135
where:
bonds (distance) C4'-P energy: -22.683
bonds (distance) P-C4' energy: -28.630
flat angles C4'-P-C4' energy: -19.783
flat angles P-C4'-P energy: -12.525
tors. eta vs tors. theta energy: -29.264
Dist. restrs. and SS energy: 7.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -381.119281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.119281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.195077 (E_RNA)
where:
Base-Base interactions energy: -284.813
where: short stacking energy: -91.880
Base-Backbone interact. energy: -0.330
local terms energy: -109.734359
where:
bonds (distance) C4'-P energy: -21.552
bonds (distance) P-C4' energy: -24.275
flat angles C4'-P-C4' energy: -24.098
flat angles P-C4'-P energy: -11.930
tors. eta vs tors. theta energy: -27.880
Dist. restrs. and SS energy: 2.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 11.683 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -408.577649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.577649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.611161 (E_RNA)
where:
Base-Base interactions energy: -308.664
where: short stacking energy: -105.385
Base-Backbone interact. energy: -1.260
local terms energy: -107.687613
where:
bonds (distance) C4'-P energy: -26.065
bonds (distance) P-C4' energy: -30.201
flat angles C4'-P-C4' energy: -16.745
flat angles P-C4'-P energy: -11.005
tors. eta vs tors. theta energy: -23.671
Dist. restrs. and SS energy: 9.034 (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: 1
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -397.618681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.618681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.494593 (E_RNA)
where:
Base-Base interactions energy: -299.088
where: short stacking energy: -91.085
Base-Backbone interact. energy: 0.007
local terms energy: -102.413328
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -28.431
flat angles C4'-P-C4' energy: -16.283
flat angles P-C4'-P energy: -14.563
tors. eta vs tors. theta energy: -16.157
Dist. restrs. and SS energy: 3.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -403.088054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.088054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.703823 (E_RNA)
where:
Base-Base interactions energy: -295.523
where: short stacking energy: -106.201
Base-Backbone interact. energy: -0.216
local terms energy: -116.964750
where:
bonds (distance) C4'-P energy: -24.764
bonds (distance) P-C4' energy: -29.453
flat angles C4'-P-C4' energy: -23.834
flat angles P-C4'-P energy: -18.062
tors. eta vs tors. theta energy: -20.851
Dist. restrs. and SS energy: 9.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -417.535550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.535550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.823747 (E_RNA)
where:
Base-Base interactions energy: -303.545
where: short stacking energy: -105.566
Base-Backbone interact. energy: 1.432
local terms energy: -120.710294
where:
bonds (distance) C4'-P energy: -19.823
bonds (distance) P-C4' energy: -29.295
flat angles C4'-P-C4' energy: -26.295
flat angles P-C4'-P energy: -20.704
tors. eta vs tors. theta energy: -24.593
Dist. restrs. and SS energy: 5.288 (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: 3
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -359.998269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.998269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.996908 (E_RNA)
where:
Base-Base interactions energy: -266.778
where: short stacking energy: -82.459
Base-Backbone interact. energy: -0.476
local terms energy: -101.779187
where:
bonds (distance) C4'-P energy: -29.712
bonds (distance) P-C4' energy: -26.819
flat angles C4'-P-C4' energy: -17.863
flat angles P-C4'-P energy: -7.004
tors. eta vs tors. theta energy: -20.381
Dist. restrs. and SS energy: 2.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.036 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -396.069818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.069818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.096803 (E_RNA)
where:
Base-Base interactions energy: -287.238
where: short stacking energy: -112.232
Base-Backbone interact. energy: -0.612
local terms energy: -120.689737
where:
bonds (distance) C4'-P energy: -27.182
bonds (distance) P-C4' energy: -24.385
flat angles C4'-P-C4' energy: -25.975
flat angles P-C4'-P energy: -16.655
tors. eta vs tors. theta energy: -26.493
Dist. restrs. and SS energy: 12.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -379.118663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.118663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.026806 (E_RNA)
where:
Base-Base interactions energy: -279.161
where: short stacking energy: -105.083
Base-Backbone interact. energy: -0.141
local terms energy: -113.107991
where:
bonds (distance) C4'-P energy: -23.081
bonds (distance) P-C4' energy: -23.979
flat angles C4'-P-C4' energy: -25.786
flat angles P-C4'-P energy: -12.994
tors. eta vs tors. theta energy: -27.267
Dist. restrs. and SS energy: 12.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -445.605116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.605116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.930817 (E_RNA)
where:
Base-Base interactions energy: -325.570
where: short stacking energy: -121.168
Base-Backbone interact. energy: -0.555
local terms energy: -127.943528
where:
bonds (distance) C4'-P energy: -25.729
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -21.311
flat angles P-C4'-P energy: -19.198
tors. eta vs tors. theta energy: -34.947
Dist. restrs. and SS energy: 8.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -377.104598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.104598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.485219 (E_RNA)
where:
Base-Base interactions energy: -274.645
where: short stacking energy: -97.054
Base-Backbone interact. energy: -0.121
local terms energy: -107.719514
where:
bonds (distance) C4'-P energy: -23.847
bonds (distance) P-C4' energy: -23.301
flat angles C4'-P-C4' energy: -14.368
flat angles P-C4'-P energy: -16.729
tors. eta vs tors. theta energy: -29.475
Dist. restrs. and SS energy: 5.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -351.701495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.701495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.512354 (E_RNA)
where:
Base-Base interactions energy: -268.222
where: short stacking energy: -90.549
Base-Backbone interact. energy: -0.626
local terms energy: -92.663726
where:
bonds (distance) C4'-P energy: -19.945
bonds (distance) P-C4' energy: -22.926
flat angles C4'-P-C4' energy: -12.116
flat angles P-C4'-P energy: -16.869
tors. eta vs tors. theta energy: -20.808
Dist. restrs. and SS energy: 9.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -402.487928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.487928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.250351 (E_RNA)
where:
Base-Base interactions energy: -300.951
where: short stacking energy: -97.657
Base-Backbone interact. energy: -0.331
local terms energy: -105.968608
where:
bonds (distance) C4'-P energy: -25.687
bonds (distance) P-C4' energy: -31.422
flat angles C4'-P-C4' energy: -15.971
flat angles P-C4'-P energy: -15.188
tors. eta vs tors. theta energy: -17.700
Dist. restrs. and SS energy: 4.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -389.809352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.809352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.626761 (E_RNA)
where:
Base-Base interactions energy: -290.952
where: short stacking energy: -95.194
Base-Backbone interact. energy: -0.762
local terms energy: -110.860255
where:
bonds (distance) C4'-P energy: -29.315
bonds (distance) P-C4' energy: -22.148
flat angles C4'-P-C4' energy: -17.691
flat angles P-C4'-P energy: -18.261
tors. eta vs tors. theta energy: -23.446
Dist. restrs. and SS energy: 11.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -439.969656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.969656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.005672 (E_RNA)
where:
Base-Base interactions energy: -332.869
where: short stacking energy: -119.063
Base-Backbone interact. energy: 4.222
local terms energy: -114.358140
where:
bonds (distance) C4'-P energy: -25.459
bonds (distance) P-C4' energy: -27.414
flat angles C4'-P-C4' energy: -22.587
flat angles P-C4'-P energy: -15.764
tors. eta vs tors. theta energy: -23.133
Dist. restrs. and SS energy: 3.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -449.564125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.564125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.634477 (E_RNA)
where:
Base-Base interactions energy: -333.002
where: short stacking energy: -129.606
Base-Backbone interact. energy: -0.566
local terms energy: -124.651471
where:
bonds (distance) C4'-P energy: -24.778
bonds (distance) P-C4' energy: -27.657
flat angles C4'-P-C4' energy: -28.468
flat angles P-C4'-P energy: -14.549
tors. eta vs tors. theta energy: -29.199
Dist. restrs. and SS energy: 8.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -432.376087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.376087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.826991 (E_RNA)
where:
Base-Base interactions energy: -308.872
where: short stacking energy: -121.248
Base-Backbone interact. energy: 0.093
local terms energy: -127.048361
where:
bonds (distance) C4'-P energy: -31.596
bonds (distance) P-C4' energy: -23.959
flat angles C4'-P-C4' energy: -27.823
flat angles P-C4'-P energy: -17.431
tors. eta vs tors. theta energy: -26.239
Dist. restrs. and SS energy: 3.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -389.159381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.159381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.153375 (E_RNA)
where:
Base-Base interactions energy: -299.108
where: short stacking energy: -112.971
Base-Backbone interact. energy: -0.029
local terms energy: -99.203083
where:
bonds (distance) C4'-P energy: -19.838
bonds (distance) P-C4' energy: -17.550
flat angles C4'-P-C4' energy: -19.355
flat angles P-C4'-P energy: -12.677
tors. eta vs tors. theta energy: -29.783
Dist. restrs. and SS energy: 8.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -466.918519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.918519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.345059 (E_RNA)
where:
Base-Base interactions energy: -349.562
where: short stacking energy: -132.154
Base-Backbone interact. energy: -0.136
local terms energy: -120.646973
where:
bonds (distance) C4'-P energy: -19.418
bonds (distance) P-C4' energy: -21.847
flat angles C4'-P-C4' energy: -28.979
flat angles P-C4'-P energy: -16.431
tors. eta vs tors. theta energy: -33.972
Dist. restrs. and SS energy: 3.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -351.712885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.712885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.383980 (E_RNA)
where:
Base-Base interactions energy: -252.952
where: short stacking energy: -104.593
Base-Backbone interact. energy: 0.456
local terms energy: -116.273224
where:
bonds (distance) C4'-P energy: -26.391
bonds (distance) P-C4' energy: -25.603
flat angles C4'-P-C4' energy: -25.371
flat angles P-C4'-P energy: -13.928
tors. eta vs tors. theta energy: -24.981
Dist. restrs. and SS energy: 16.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -386.675411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.675411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.175708 (E_RNA)
where:
Base-Base interactions energy: -290.112
where: short stacking energy: -115.524
Base-Backbone interact. energy: -0.334
local terms energy: -108.728951
where:
bonds (distance) C4'-P energy: -22.338
bonds (distance) P-C4' energy: -10.974
flat angles C4'-P-C4' energy: -21.796
flat angles P-C4'-P energy: -19.489
tors. eta vs tors. theta energy: -34.131
Dist. restrs. and SS energy: 12.500 (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: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -358.192458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.192458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.162788 (E_RNA)
where:
Base-Base interactions energy: -267.147
where: short stacking energy: -93.151
Base-Backbone interact. energy: -1.165
local terms energy: -96.995671
where:
bonds (distance) C4'-P energy: -22.795
bonds (distance) P-C4' energy: -22.108
flat angles C4'-P-C4' energy: -20.878
flat angles P-C4'-P energy: -8.851
tors. eta vs tors. theta energy: -22.363
Dist. restrs. and SS energy: 6.970 (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: 7
Temperature: 0.900000
Total energy: -414.404803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.404803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.839325 (E_RNA)
where:
Base-Base interactions energy: -312.962
where: short stacking energy: -91.934
Base-Backbone interact. energy: -0.454
local terms energy: -106.087597
where:
bonds (distance) C4'-P energy: -26.661
bonds (distance) P-C4' energy: -28.430
flat angles C4'-P-C4' energy: -21.593
flat angles P-C4'-P energy: -17.647
tors. eta vs tors. theta energy: -11.757
Dist. restrs. and SS energy: 3.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -469.739983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.739983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.931766 (E_RNA)
where:
Base-Base interactions energy: -351.582
where: short stacking energy: -131.280
Base-Backbone interact. energy: -0.058
local terms energy: -122.291750
where:
bonds (distance) C4'-P energy: -23.308
bonds (distance) P-C4' energy: -24.499
flat angles C4'-P-C4' energy: -27.926
flat angles P-C4'-P energy: -17.490
tors. eta vs tors. theta energy: -29.070
Dist. restrs. and SS energy: 4.192 (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: 2
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -368.711789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.711789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.475341 (E_RNA)
where:
Base-Base interactions energy: -267.610
where: short stacking energy: -94.855
Base-Backbone interact. energy: -0.309
local terms energy: -112.284675
where:
bonds (distance) C4'-P energy: -28.343
bonds (distance) P-C4' energy: -27.934
flat angles C4'-P-C4' energy: -13.686
flat angles P-C4'-P energy: -19.904
tors. eta vs tors. theta energy: -22.417
Dist. restrs. and SS energy: 10.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -443.938911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.938911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.510886 (E_RNA)
where:
Base-Base interactions energy: -326.724
where: short stacking energy: -131.558
Base-Backbone interact. energy: -0.317
local terms energy: -124.469184
where:
bonds (distance) C4'-P energy: -29.212
bonds (distance) P-C4' energy: -17.283
flat angles C4'-P-C4' energy: -33.162
flat angles P-C4'-P energy: -9.820
tors. eta vs tors. theta energy: -34.991
Dist. restrs. and SS energy: 7.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -450.626968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.626968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.327816 (E_RNA)
where:
Base-Base interactions energy: -336.425
where: short stacking energy: -127.446
Base-Backbone interact. energy: -0.485
local terms energy: -117.417716
where:
bonds (distance) C4'-P energy: -17.702
bonds (distance) P-C4' energy: -30.780
flat angles C4'-P-C4' energy: -25.826
flat angles P-C4'-P energy: -9.254
tors. eta vs tors. theta energy: -33.855
Dist. restrs. and SS energy: 3.701 (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: 10
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -455.449914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.449914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.600253 (E_RNA)
where:
Base-Base interactions energy: -322.247
where: short stacking energy: -128.872
Base-Backbone interact. energy: -0.368
local terms energy: -139.985085
where:
bonds (distance) C4'-P energy: -24.136
bonds (distance) P-C4' energy: -32.433
flat angles C4'-P-C4' energy: -26.059
flat angles P-C4'-P energy: -20.981
tors. eta vs tors. theta energy: -36.376
Dist. restrs. and SS energy: 7.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -428.789318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.789318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.641362 (E_RNA)
where:
Base-Base interactions energy: -320.937
where: short stacking energy: -116.159
Base-Backbone interact. energy: 0.124
local terms energy: -112.915517
where:
bonds (distance) C4'-P energy: -25.410
bonds (distance) P-C4' energy: -22.089
flat angles C4'-P-C4' energy: -28.117
flat angles P-C4'-P energy: -8.789
tors. eta vs tors. theta energy: -28.510
Dist. restrs. and SS energy: 4.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -408.878352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.878352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.815893 (E_RNA)
where:
Base-Base interactions energy: -309.088
where: short stacking energy: -120.612
Base-Backbone interact. energy: -0.350
local terms energy: -106.803299
where:
bonds (distance) C4'-P energy: -21.713
bonds (distance) P-C4' energy: -14.407
flat angles C4'-P-C4' energy: -30.654
flat angles P-C4'-P energy: -13.406
tors. eta vs tors. theta energy: -26.624
Dist. restrs. and SS energy: 6.938 (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: 4
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -386.105028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.105028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.121847 (E_RNA)
where:
Base-Base interactions energy: -287.703
where: short stacking energy: -106.416
Base-Backbone interact. energy: -0.265
local terms energy: -113.153538
where:
bonds (distance) C4'-P energy: -24.798
bonds (distance) P-C4' energy: -23.380
flat angles C4'-P-C4' energy: -23.889
flat angles P-C4'-P energy: -13.199
tors. eta vs tors. theta energy: -27.887
Dist. restrs. and SS energy: 15.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -369.669688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.669688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.933486 (E_RNA)
where:
Base-Base interactions energy: -274.544
where: short stacking energy: -106.202
Base-Backbone interact. energy: -1.118
local terms energy: -102.272058
where:
bonds (distance) C4'-P energy: -16.627
bonds (distance) P-C4' energy: -16.645
flat angles C4'-P-C4' energy: -25.690
flat angles P-C4'-P energy: -12.175
tors. eta vs tors. theta energy: -31.136
Dist. restrs. and SS energy: 8.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -471.460761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.460761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.489871 (E_RNA)
where:
Base-Base interactions energy: -346.961
where: short stacking energy: -131.697
Base-Backbone interact. energy: 1.703
local terms energy: -130.231976
where:
bonds (distance) C4'-P energy: -26.934
bonds (distance) P-C4' energy: -31.526
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -14.452
tors. eta vs tors. theta energy: -27.871
Dist. restrs. and SS energy: 4.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -415.024726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.024726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.325115 (E_RNA)
where:
Base-Base interactions energy: -301.823
where: short stacking energy: -96.635
Base-Backbone interact. energy: 1.095
local terms energy: -119.596533
where:
bonds (distance) C4'-P energy: -27.329
bonds (distance) P-C4' energy: -32.761
flat angles C4'-P-C4' energy: -26.202
flat angles P-C4'-P energy: -15.871
tors. eta vs tors. theta energy: -17.434
Dist. restrs. and SS energy: 5.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -466.180824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.180824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.770880 (E_RNA)
where:
Base-Base interactions energy: -338.133
where: short stacking energy: -128.290
Base-Backbone interact. energy: -0.449
local terms energy: -136.188693
where:
bonds (distance) C4'-P energy: -26.503
bonds (distance) P-C4' energy: -32.055
flat angles C4'-P-C4' energy: -26.280
flat angles P-C4'-P energy: -18.504
tors. eta vs tors. theta energy: -32.846
Dist. restrs. and SS energy: 8.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -347.087484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.087484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.171627 (E_RNA)
where:
Base-Base interactions energy: -258.047
where: short stacking energy: -84.473
Base-Backbone interact. energy: 0.841
local terms energy: -96.716410
where:
bonds (distance) C4'-P energy: -27.029
bonds (distance) P-C4' energy: -29.315
flat angles C4'-P-C4' energy: -13.407
flat angles P-C4'-P energy: -3.962
tors. eta vs tors. theta energy: -23.003
Dist. restrs. and SS energy: 6.084 (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: 8
Temperature: 1.100000
Total energy: -471.027330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.027330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.480181 (E_RNA)
where:
Base-Base interactions energy: -353.809
where: short stacking energy: -133.002
Base-Backbone interact. energy: -0.469
local terms energy: -123.202351
where:
bonds (distance) C4'-P energy: -26.681
bonds (distance) P-C4' energy: -27.891
flat angles C4'-P-C4' energy: -21.656
flat angles P-C4'-P energy: -11.475
tors. eta vs tors. theta energy: -35.500
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: 6, replica: 5
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -473.505424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.505424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.266569 (E_RNA)
where:
Base-Base interactions energy: -342.056
where: short stacking energy: -132.221
Base-Backbone interact. energy: -0.295
local terms energy: -136.916316
where:
bonds (distance) C4'-P energy: -28.761
bonds (distance) P-C4' energy: -24.782
flat angles C4'-P-C4' energy: -29.858
flat angles P-C4'-P energy: -17.002
tors. eta vs tors. theta energy: -36.513
Dist. restrs. and SS energy: 5.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -438.537424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.537424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.481195 (E_RNA)
where:
Base-Base interactions energy: -320.209
where: short stacking energy: -109.288
Base-Backbone interact. energy: -0.755
local terms energy: -125.517619
where:
bonds (distance) C4'-P energy: -23.341
bonds (distance) P-C4' energy: -30.155
flat angles C4'-P-C4' energy: -26.261
flat angles P-C4'-P energy: -16.812
tors. eta vs tors. theta energy: -28.949
Dist. restrs. and SS energy: 7.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -406.019548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.019548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.594306 (E_RNA)
where:
Base-Base interactions energy: -308.741
where: short stacking energy: -110.018
Base-Backbone interact. energy: 2.709
local terms energy: -108.419262
where:
bonds (distance) C4'-P energy: -26.379
bonds (distance) P-C4' energy: -20.154
flat angles C4'-P-C4' energy: -26.009
flat angles P-C4'-P energy: -7.288
tors. eta vs tors. theta energy: -28.590
Dist. restrs. and SS energy: 3.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.857 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -448.001519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.001519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.289540 (E_RNA)
where:
Base-Base interactions energy: -331.148
where: short stacking energy: -121.847
Base-Backbone interact. energy: 0.079
local terms energy: -118.220673
where:
bonds (distance) C4'-P energy: -21.916
bonds (distance) P-C4' energy: -23.561
flat angles C4'-P-C4' energy: -22.111
flat angles P-C4'-P energy: -15.991
tors. eta vs tors. theta energy: -34.641
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -391.101427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.101427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.602465 (E_RNA)
where:
Base-Base interactions energy: -301.768
where: short stacking energy: -113.260
Base-Backbone interact. energy: -0.190
local terms energy: -101.643868
where:
bonds (distance) C4'-P energy: -16.125
bonds (distance) P-C4' energy: -25.546
flat angles C4'-P-C4' energy: -24.669
flat angles P-C4'-P energy: -9.724
tors. eta vs tors. theta energy: -25.580
Dist. restrs. and SS energy: 12.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -467.858785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.858785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.822588 (E_RNA)
where:
Base-Base interactions energy: -334.875
where: short stacking energy: -113.971
Base-Backbone interact. energy: -0.356
local terms energy: -137.592401
where:
bonds (distance) C4'-P energy: -27.854
bonds (distance) P-C4' energy: -31.709
flat angles C4'-P-C4' energy: -28.324
flat angles P-C4'-P energy: -20.871
tors. eta vs tors. theta energy: -28.835
Dist. restrs. and SS energy: 4.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -481.080998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.080998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.639249 (E_RNA)
where:
Base-Base interactions energy: -353.464
where: short stacking energy: -140.648
Base-Backbone interact. energy: -0.347
local terms energy: -135.828317
where:
bonds (distance) C4'-P energy: -28.478
bonds (distance) P-C4' energy: -22.112
flat angles C4'-P-C4' energy: -28.015
flat angles P-C4'-P energy: -17.093
tors. eta vs tors. theta energy: -40.131
Dist. restrs. and SS energy: 8.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -412.967320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.967320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.599665 (E_RNA)
where:
Base-Base interactions energy: -309.756
where: short stacking energy: -93.208
Base-Backbone interact. energy: -0.225
local terms energy: -106.618032
where:
bonds (distance) C4'-P energy: -22.247
bonds (distance) P-C4' energy: -27.397
flat angles C4'-P-C4' energy: -17.326
flat angles P-C4'-P energy: -17.971
tors. eta vs tors. theta energy: -21.677
Dist. restrs. and SS energy: 3.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -508.088545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.088545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.862910 (E_RNA)
where:
Base-Base interactions energy: -376.890
where: short stacking energy: -135.443
Base-Backbone interact. energy: 0.439
local terms energy: -132.412346
where:
bonds (distance) C4'-P energy: -18.345
bonds (distance) P-C4' energy: -26.934
flat angles C4'-P-C4' energy: -29.795
flat angles P-C4'-P energy: -19.602
tors. eta vs tors. theta energy: -37.737
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: 5, replica: 2
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -342.424716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.424716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.244084 (E_RNA)
where:
Base-Base interactions energy: -249.213
where: short stacking energy: -76.009
Base-Backbone interact. energy: -0.344
local terms energy: -98.770631
where:
bonds (distance) C4'-P energy: -25.601
bonds (distance) P-C4' energy: -23.413
flat angles C4'-P-C4' energy: -20.119
flat angles P-C4'-P energy: -8.810
tors. eta vs tors. theta energy: -20.828
Dist. restrs. and SS energy: 5.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -464.194347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.194347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.718317 (E_RNA)
where:
Base-Base interactions energy: -346.028
where: short stacking energy: -128.731
Base-Backbone interact. energy: -0.826
local terms energy: -122.864080
where:
bonds (distance) C4'-P energy: -24.885
bonds (distance) P-C4' energy: -23.980
flat angles C4'-P-C4' energy: -28.862
flat angles P-C4'-P energy: -12.425
tors. eta vs tors. theta energy: -32.712
Dist. restrs. and SS energy: 5.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -417.319066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.319066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.717911 (E_RNA)
where:
Base-Base interactions energy: -305.998
where: short stacking energy: -112.364
Base-Backbone interact. energy: -0.501
local terms energy: -115.547099
where:
bonds (distance) C4'-P energy: -19.620
bonds (distance) P-C4' energy: -24.996
flat angles C4'-P-C4' energy: -30.189
flat angles P-C4'-P energy: -12.766
tors. eta vs tors. theta energy: -27.976
Dist. restrs. and SS energy: 4.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -462.951962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.951962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.982061 (E_RNA)
where:
Base-Base interactions energy: -346.898
where: short stacking energy: -132.734
Base-Backbone interact. energy: -0.018
local terms energy: -124.065479
where:
bonds (distance) C4'-P energy: -28.264
bonds (distance) P-C4' energy: -20.141
flat angles C4'-P-C4' energy: -21.900
flat angles P-C4'-P energy: -17.453
tors. eta vs tors. theta energy: -36.308
Dist. restrs. and SS energy: 8.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -386.995535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.995535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.644614 (E_RNA)
where:
Base-Base interactions energy: -282.688
where: short stacking energy: -108.461
Base-Backbone interact. energy: -0.036
local terms energy: -110.919697
where:
bonds (distance) C4'-P energy: -21.409
bonds (distance) P-C4' energy: -27.628
flat angles C4'-P-C4' energy: -23.221
flat angles P-C4'-P energy: -9.967
tors. eta vs tors. theta energy: -28.695
Dist. restrs. and SS energy: 6.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -397.339542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.339542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.969161 (E_RNA)
where:
Base-Base interactions energy: -295.912
where: short stacking energy: -121.337
Base-Backbone interact. energy: -1.091
local terms energy: -111.965949
where:
bonds (distance) C4'-P energy: -21.259
bonds (distance) P-C4' energy: -23.548
flat angles C4'-P-C4' energy: -23.896
flat angles P-C4'-P energy: -11.757
tors. eta vs tors. theta energy: -31.506
Dist. restrs. and SS energy: 11.630 (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: 6
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -493.153325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.153325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.463710 (E_RNA)
where:
Base-Base interactions energy: -357.815
where: short stacking energy: -147.425
Base-Backbone interact. energy: -0.103
local terms energy: -141.545458
where:
bonds (distance) C4'-P energy: -26.424
bonds (distance) P-C4' energy: -25.907
flat angles C4'-P-C4' energy: -32.541
flat angles P-C4'-P energy: -17.584
tors. eta vs tors. theta energy: -39.089
Dist. restrs. and SS energy: 6.310 (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: 7
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -478.237188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.237188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.959143 (E_RNA)
where:
Base-Base interactions energy: -346.358
where: short stacking energy: -125.784
Base-Backbone interact. energy: -0.189
local terms energy: -134.411927
where:
bonds (distance) C4'-P energy: -25.499
bonds (distance) P-C4' energy: -31.825
flat angles C4'-P-C4' energy: -30.763
flat angles P-C4'-P energy: -15.498
tors. eta vs tors. theta energy: -30.827
Dist. restrs. and SS energy: 2.722 (S_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: 10
Temperature: 1.000000
Total energy: -520.406092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.406092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.270954 (E_RNA)
where:
Base-Base interactions energy: -382.258
where: short stacking energy: -142.687
Base-Backbone interact. energy: 1.569
local terms energy: -140.582650
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -30.062
flat angles C4'-P-C4' energy: -28.036
flat angles P-C4'-P energy: -17.102
tors. eta vs tors. theta energy: -40.323
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: 4, replica: 1
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -404.185076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.185076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.137355 (E_RNA)
where:
Base-Base interactions energy: -298.402
where: short stacking energy: -101.087
Base-Backbone interact. energy: -0.367
local terms energy: -109.368665
where:
bonds (distance) C4'-P energy: -27.700
bonds (distance) P-C4' energy: -22.894
flat angles C4'-P-C4' energy: -20.779
flat angles P-C4'-P energy: -15.798
tors. eta vs tors. theta energy: -22.198
Dist. restrs. and SS energy: 3.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -483.067475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.067475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.139937 (E_RNA)
where:
Base-Base interactions energy: -359.573
where: short stacking energy: -142.972
Base-Backbone interact. energy: 0.143
local terms energy: -129.795426
where:
bonds (distance) C4'-P energy: -22.819
bonds (distance) P-C4' energy: -20.978
flat angles C4'-P-C4' energy: -30.831
flat angles P-C4'-P energy: -20.315
tors. eta vs tors. theta energy: -34.853
Dist. restrs. and SS energy: 6.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -325.506658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.506658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.387981 (E_RNA)
where:
Base-Base interactions energy: -232.080
where: short stacking energy: -90.691
Base-Backbone interact. energy: -0.839
local terms energy: -104.898909
where:
bonds (distance) C4'-P energy: -23.574
bonds (distance) P-C4' energy: -24.647
flat angles C4'-P-C4' energy: -19.919
flat angles P-C4'-P energy: -19.992
tors. eta vs tors. theta energy: -16.767
Dist. restrs. and SS energy: 10.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -474.858090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.858090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.894585 (E_RNA)
where:
Base-Base interactions energy: -354.800
where: short stacking energy: -126.154
Base-Backbone interact. energy: -0.037
local terms energy: -122.057601
where:
bonds (distance) C4'-P energy: -21.039
bonds (distance) P-C4' energy: -24.104
flat angles C4'-P-C4' energy: -29.268
flat angles P-C4'-P energy: -14.333
tors. eta vs tors. theta energy: -33.314
Dist. restrs. and SS energy: 2.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -427.233498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.233498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.516868 (E_RNA)
where:
Base-Base interactions energy: -316.296
where: short stacking energy: -115.013
Base-Backbone interact. energy: 0.839
local terms energy: -115.059224
where:
bonds (distance) C4'-P energy: -22.266
bonds (distance) P-C4' energy: -20.812
flat angles C4'-P-C4' energy: -26.533
flat angles P-C4'-P energy: -16.855
tors. eta vs tors. theta energy: -28.593
Dist. restrs. and SS energy: 3.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -407.580237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.580237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.579455 (E_RNA)
where:
Base-Base interactions energy: -300.926
where: short stacking energy: -117.167
Base-Backbone interact. energy: -0.732
local terms energy: -114.812131
where:
bonds (distance) C4'-P energy: -23.286
bonds (distance) P-C4' energy: -17.862
flat angles C4'-P-C4' energy: -25.523
flat angles P-C4'-P energy: -14.033
tors. eta vs tors. theta energy: -34.108
Dist. restrs. and SS energy: 7.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -397.827880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.827880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.093224 (E_RNA)
where:
Base-Base interactions energy: -295.466
where: short stacking energy: -118.076
Base-Backbone interact. energy: -1.043
local terms energy: -109.585098
where:
bonds (distance) C4'-P energy: -26.040
bonds (distance) P-C4' energy: -16.072
flat angles C4'-P-C4' energy: -24.680
flat angles P-C4'-P energy: -11.262
tors. eta vs tors. theta energy: -31.532
Dist. restrs. and SS energy: 8.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -489.804003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.804003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.710134 (E_RNA)
where:
Base-Base interactions energy: -353.432
where: short stacking energy: -145.228
Base-Backbone interact. energy: -0.432
local terms energy: -139.846264
where:
bonds (distance) C4'-P energy: -26.506
bonds (distance) P-C4' energy: -32.425
flat angles C4'-P-C4' energy: -28.616
flat angles P-C4'-P energy: -17.980
tors. eta vs tors. theta energy: -34.319
Dist. restrs. and SS energy: 3.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -532.471890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.471890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.334682 (E_RNA)
where:
Base-Base interactions energy: -394.148
where: short stacking energy: -149.769
Base-Backbone interact. energy: -0.206
local terms energy: -139.981013
where:
bonds (distance) C4'-P energy: -22.911
bonds (distance) P-C4' energy: -27.306
flat angles C4'-P-C4' energy: -28.229
flat angles P-C4'-P energy: -19.806
tors. eta vs tors. theta energy: -41.729
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -474.835067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.835067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.316189 (E_RNA)
where:
Base-Base interactions energy: -346.260
where: short stacking energy: -131.690
Base-Backbone interact. energy: 0.337
local terms energy: -131.393648
where:
bonds (distance) C4'-P energy: -28.900
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -27.259
flat angles P-C4'-P energy: -18.341
tors. eta vs tors. theta energy: -27.339
Dist. restrs. and SS energy: 2.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -484.460334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.460334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.798277 (E_RNA)
where:
Base-Base interactions energy: -343.040
where: short stacking energy: -126.139
Base-Backbone interact. energy: -0.526
local terms energy: -145.232319
where:
bonds (distance) C4'-P energy: -30.109
bonds (distance) P-C4' energy: -28.875
flat angles C4'-P-C4' energy: -25.481
flat angles P-C4'-P energy: -24.118
tors. eta vs tors. theta energy: -36.649
Dist. restrs. and SS energy: 4.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -390.718090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.718090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.961336 (E_RNA)
where:
Base-Base interactions energy: -284.245
where: short stacking energy: -100.837
Base-Backbone interact. energy: 1.058
local terms energy: -116.774373
where:
bonds (distance) C4'-P energy: -24.815
bonds (distance) P-C4' energy: -26.693
flat angles C4'-P-C4' energy: -23.370
flat angles P-C4'-P energy: -15.190
tors. eta vs tors. theta energy: -26.706
Dist. restrs. and SS energy: 9.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -475.290741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.290741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.155641 (E_RNA)
where:
Base-Base interactions energy: -350.615
where: short stacking energy: -128.000
Base-Backbone interact. energy: 0.510
local terms energy: -128.050192
where:
bonds (distance) C4'-P energy: -10.006
bonds (distance) P-C4' energy: -31.058
flat angles C4'-P-C4' energy: -30.814
flat angles P-C4'-P energy: -18.140
tors. eta vs tors. theta energy: -38.032
Dist. restrs. and SS energy: 2.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -373.629912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.629912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.177527 (E_RNA)
where:
Base-Base interactions energy: -279.450
where: short stacking energy: -101.621
Base-Backbone interact. energy: -0.105
local terms energy: -101.684416
where:
bonds (distance) C4'-P energy: -17.837
bonds (distance) P-C4' energy: -21.327
flat angles C4'-P-C4' energy: -16.492
flat angles P-C4'-P energy: -20.389
tors. eta vs tors. theta energy: -25.640
Dist. restrs. and SS energy: 6.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -435.273314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.273314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.079131 (E_RNA)
where:
Base-Base interactions energy: -321.305
where: short stacking energy: -115.825
Base-Backbone interact. energy: 2.488
local terms energy: -118.262982
where:
bonds (distance) C4'-P energy: -21.578
bonds (distance) P-C4' energy: -23.682
flat angles C4'-P-C4' energy: -25.471
flat angles P-C4'-P energy: -16.515
tors. eta vs tors. theta energy: -31.017
Dist. restrs. and SS energy: 1.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -409.352723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.352723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.462416 (E_RNA)
where:
Base-Base interactions energy: -307.417
where: short stacking energy: -112.100
Base-Backbone interact. energy: -0.629
local terms energy: -114.380071
where:
bonds (distance) C4'-P energy: -26.472
bonds (distance) P-C4' energy: -26.972
flat angles C4'-P-C4' energy: -14.090
flat angles P-C4'-P energy: -14.237
tors. eta vs tors. theta energy: -32.609
Dist. restrs. and SS energy: 12.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -377.958139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.958139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.075362 (E_RNA)
where:
Base-Base interactions energy: -278.068
where: short stacking energy: -100.377
Base-Backbone interact. energy: -0.755
local terms energy: -110.251861
where:
bonds (distance) C4'-P energy: -26.079
bonds (distance) P-C4' energy: -23.287
flat angles C4'-P-C4' energy: -26.584
flat angles P-C4'-P energy: -13.630
tors. eta vs tors. theta energy: -20.673
Dist. restrs. and SS energy: 11.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -549.466756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.466756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.762677 (E_RNA)
where:
Base-Base interactions energy: -399.022
where: short stacking energy: -146.049
Base-Backbone interact. energy: 0.420
local terms energy: -152.160474
where:
bonds (distance) C4'-P energy: -28.139
bonds (distance) P-C4' energy: -31.821
flat angles C4'-P-C4' energy: -32.887
flat angles P-C4'-P energy: -19.189
tors. eta vs tors. theta energy: -40.124
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -474.675110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.675110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.211058 (E_RNA)
where:
Base-Base interactions energy: -347.710
where: short stacking energy: -142.940
Base-Backbone interact. energy: 0.734
local terms energy: -135.234254
where:
bonds (distance) C4'-P energy: -25.499
bonds (distance) P-C4' energy: -30.403
flat angles C4'-P-C4' energy: -24.595
flat angles P-C4'-P energy: -17.429
tors. eta vs tors. theta energy: -37.308
Dist. restrs. and SS energy: 7.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -485.835053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.835053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.060631 (E_RNA)
where:
Base-Base interactions energy: -362.302
where: short stacking energy: -139.946
Base-Backbone interact. energy: 2.467
local terms energy: -133.226046
where:
bonds (distance) C4'-P energy: -23.809
bonds (distance) P-C4' energy: -29.274
flat angles C4'-P-C4' energy: -22.153
flat angles P-C4'-P energy: -18.666
tors. eta vs tors. theta energy: -39.324
Dist. restrs. and SS energy: 7.226 (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: 12
Temperature: 1.050000
Total energy: -459.496939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.496939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.298727 (E_RNA)
where:
Base-Base interactions energy: -336.780
where: short stacking energy: -125.154
Base-Backbone interact. energy: -0.291
local terms energy: -125.227938
where:
bonds (distance) C4'-P energy: -23.903
bonds (distance) P-C4' energy: -24.764
flat angles C4'-P-C4' energy: -30.448
flat angles P-C4'-P energy: -15.599
tors. eta vs tors. theta energy: -30.512
Dist. restrs. and SS energy: 2.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -483.414650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.414650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.692874 (E_RNA)
where:
Base-Base interactions energy: -348.229
where: short stacking energy: -124.879
Base-Backbone interact. energy: -0.351
local terms energy: -137.113081
where:
bonds (distance) C4'-P energy: -27.825
bonds (distance) P-C4' energy: -29.960
flat angles C4'-P-C4' energy: -28.091
flat angles P-C4'-P energy: -14.334
tors. eta vs tors. theta energy: -36.903
Dist. restrs. and SS energy: 2.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -405.635816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.635816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.721513 (E_RNA)
where:
Base-Base interactions energy: -293.332
where: short stacking energy: -106.564
Base-Backbone interact. energy: -0.562
local terms energy: -118.827700
where:
bonds (distance) C4'-P energy: -25.450
bonds (distance) P-C4' energy: -25.616
flat angles C4'-P-C4' energy: -20.475
flat angles P-C4'-P energy: -18.356
tors. eta vs tors. theta energy: -28.931
Dist. restrs. and SS energy: 7.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -449.127568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.127568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.688155 (E_RNA)
where:
Base-Base interactions energy: -329.110
where: short stacking energy: -119.827
Base-Backbone interact. energy: -0.077
local terms energy: -125.501227
where:
bonds (distance) C4'-P energy: -21.826
bonds (distance) P-C4' energy: -32.919
flat angles C4'-P-C4' energy: -29.989
flat angles P-C4'-P energy: -8.695
tors. eta vs tors. theta energy: -32.073
Dist. restrs. and SS energy: 5.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -372.532230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.532230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.251334 (E_RNA)
where:
Base-Base interactions energy: -283.013
where: short stacking energy: -96.613
Base-Backbone interact. energy: -1.307
local terms energy: -95.360981
where:
bonds (distance) C4'-P energy: -16.747
bonds (distance) P-C4' energy: -13.983
flat angles C4'-P-C4' energy: -19.874
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -22.704
Dist. restrs. and SS energy: 5.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -393.942465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.942465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.432890 (E_RNA)
where:
Base-Base interactions energy: -289.655
where: short stacking energy: -118.009
Base-Backbone interact. energy: 2.041
local terms energy: -114.818684
where:
bonds (distance) C4'-P energy: -18.659
bonds (distance) P-C4' energy: -26.879
flat angles C4'-P-C4' energy: -24.293
flat angles P-C4'-P energy: -14.260
tors. eta vs tors. theta energy: -30.728
Dist. restrs. and SS energy: 8.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -386.109904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.109904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.181430 (E_RNA)
where:
Base-Base interactions energy: -285.275
where: short stacking energy: -102.967
Base-Backbone interact. energy: -0.991
local terms energy: -107.915666
where:
bonds (distance) C4'-P energy: -22.895
bonds (distance) P-C4' energy: -20.232
flat angles C4'-P-C4' energy: -19.202
flat angles P-C4'-P energy: -17.620
tors. eta vs tors. theta energy: -27.968
Dist. restrs. and SS energy: 8.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -549.822420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.822420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.552578 (E_RNA)
where:
Base-Base interactions energy: -401.948
where: short stacking energy: -152.657
Base-Backbone interact. energy: 2.384
local terms energy: -150.988246
where:
bonds (distance) C4'-P energy: -25.871
bonds (distance) P-C4' energy: -32.836
flat angles C4'-P-C4' energy: -34.009
flat angles P-C4'-P energy: -18.297
tors. eta vs tors. theta energy: -39.975
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: 2, replica: 5
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -501.234078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.234078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.734711 (E_RNA)
where:
Base-Base interactions energy: -368.092
where: short stacking energy: -135.288
Base-Backbone interact. energy: -0.732
local terms energy: -134.949573
where:
bonds (distance) C4'-P energy: -26.601
bonds (distance) P-C4' energy: -29.953
flat angles C4'-P-C4' energy: -22.733
flat angles P-C4'-P energy: -18.906
tors. eta vs tors. theta energy: -36.755
Dist. restrs. and SS energy: 2.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -465.963074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.963074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.208281 (E_RNA)
where:
Base-Base interactions energy: -344.365
where: short stacking energy: -126.729
Base-Backbone interact. energy: -0.510
local terms energy: -125.333037
where:
bonds (distance) C4'-P energy: -26.819
bonds (distance) P-C4' energy: -24.880
flat angles C4'-P-C4' energy: -26.490
flat angles P-C4'-P energy: -11.099
tors. eta vs tors. theta energy: -36.045
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: 4, replica: 4
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -505.404059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.404059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.127621 (E_RNA)
where:
Base-Base interactions energy: -369.873
where: short stacking energy: -150.164
Base-Backbone interact. energy: 0.805
local terms energy: -140.059526
where:
bonds (distance) C4'-P energy: -29.202
bonds (distance) P-C4' energy: -25.150
flat angles C4'-P-C4' energy: -30.323
flat angles P-C4'-P energy: -12.985
tors. eta vs tors. theta energy: -42.400
Dist. restrs. and SS energy: 3.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -427.358651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.358651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.469696 (E_RNA)
where:
Base-Base interactions energy: -320.904
where: short stacking energy: -112.752
Base-Backbone interact. energy: 1.016
local terms energy: -111.581201
where:
bonds (distance) C4'-P energy: -23.103
bonds (distance) P-C4' energy: -24.017
flat angles C4'-P-C4' energy: -22.088
flat angles P-C4'-P energy: -11.223
tors. eta vs tors. theta energy: -31.150
Dist. restrs. and SS energy: 4.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -461.078058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.078058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.650797 (E_RNA)
where:
Base-Base interactions energy: -331.765
where: short stacking energy: -125.163
Base-Backbone interact. energy: 0.193
local terms energy: -133.078352
where:
bonds (distance) C4'-P energy: -24.512
bonds (distance) P-C4' energy: -31.099
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -17.655
tors. eta vs tors. theta energy: -30.280
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: 7, replica: 1
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -416.688165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.688165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.765794 (E_RNA)
where:
Base-Base interactions energy: -304.600
where: short stacking energy: -113.629
Base-Backbone interact. energy: -0.365
local terms energy: -121.800640
where:
bonds (distance) C4'-P energy: -15.937
bonds (distance) P-C4' energy: -29.776
flat angles C4'-P-C4' energy: -28.413
flat angles P-C4'-P energy: -13.905
tors. eta vs tors. theta energy: -33.770
Dist. restrs. and SS energy: 10.078 (S_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: 13
Temperature: 1.250000
Total energy: -414.857865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.857865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.423102 (E_RNA)
where:
Base-Base interactions energy: -304.858
where: short stacking energy: -129.053
Base-Backbone interact. energy: 2.024
local terms energy: -121.588275
where:
bonds (distance) C4'-P energy: -18.498
bonds (distance) P-C4' energy: -17.965
flat angles C4'-P-C4' energy: -26.575
flat angles P-C4'-P energy: -24.635
tors. eta vs tors. theta energy: -33.915
Dist. restrs. and SS energy: 9.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -351.082551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.082551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.726119 (E_RNA)
where:
Base-Base interactions energy: -270.218
where: short stacking energy: -96.927
Base-Backbone interact. energy: -0.507
local terms energy: -92.000395
where:
bonds (distance) C4'-P energy: -23.449
bonds (distance) P-C4' energy: -16.194
flat angles C4'-P-C4' energy: -14.721
flat angles P-C4'-P energy: -11.883
tors. eta vs tors. theta energy: -25.753
Dist. restrs. and SS energy: 11.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -394.000134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.000134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.804063 (E_RNA)
where:
Base-Base interactions energy: -288.113
where: short stacking energy: -108.293
Base-Backbone interact. energy: -0.402
local terms energy: -119.477281
where:
bonds (distance) C4'-P energy: -20.462
bonds (distance) P-C4' energy: -27.930
flat angles C4'-P-C4' energy: -24.017
flat angles P-C4'-P energy: -17.661
tors. eta vs tors. theta energy: -29.407
Dist. restrs. and SS energy: 11.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -512.825644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.825644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.273276 (E_RNA)
where:
Base-Base interactions energy: -373.139
where: short stacking energy: -141.352
Base-Backbone interact. energy: -1.029
local terms energy: -142.105258
where:
bonds (distance) C4'-P energy: -30.930
bonds (distance) P-C4' energy: -22.754
flat angles C4'-P-C4' energy: -27.916
flat angles P-C4'-P energy: -21.689
tors. eta vs tors. theta energy: -38.816
Dist. restrs. and SS energy: 3.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -527.104779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.104779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.365831 (E_RNA)
where:
Base-Base interactions energy: -390.601
where: short stacking energy: -149.901
Base-Backbone interact. energy: 2.534
local terms energy: -140.298065
where:
bonds (distance) C4'-P energy: -23.093
bonds (distance) P-C4' energy: -30.358
flat angles C4'-P-C4' energy: -28.095
flat angles P-C4'-P energy: -16.692
tors. eta vs tors. theta energy: -42.060
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -512.590875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.590875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.398489 (E_RNA)
where:
Base-Base interactions energy: -373.710
where: short stacking energy: -143.666
Base-Backbone interact. energy: -0.066
local terms energy: -140.622831
where:
bonds (distance) C4'-P energy: -29.762
bonds (distance) P-C4' energy: -25.490
flat angles C4'-P-C4' energy: -24.873
flat angles P-C4'-P energy: -22.664
tors. eta vs tors. theta energy: -37.833
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -463.925501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.925501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.238365 (E_RNA)
where:
Base-Base interactions energy: -333.958
where: short stacking energy: -124.203
Base-Backbone interact. energy: 0.711
local terms energy: -139.991926
where:
bonds (distance) C4'-P energy: -29.206
bonds (distance) P-C4' energy: -30.730
flat angles C4'-P-C4' energy: -26.600
flat angles P-C4'-P energy: -21.715
tors. eta vs tors. theta energy: -31.741
Dist. restrs. and SS energy: 9.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -464.126870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.126870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.733259 (E_RNA)
where:
Base-Base interactions energy: -334.235
where: short stacking energy: -120.267
Base-Backbone interact. energy: -0.087
local terms energy: -131.411462
where:
bonds (distance) C4'-P energy: -25.350
bonds (distance) P-C4' energy: -32.208
flat angles C4'-P-C4' energy: -24.945
flat angles P-C4'-P energy: -18.918
tors. eta vs tors. theta energy: -29.992
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -424.403541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.403541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.904319 (E_RNA)
where:
Base-Base interactions energy: -294.538
where: short stacking energy: -105.659
Base-Backbone interact. energy: -0.168
local terms energy: -133.198372
where:
bonds (distance) C4'-P energy: -27.463
bonds (distance) P-C4' energy: -28.987
flat angles C4'-P-C4' energy: -27.415
flat angles P-C4'-P energy: -20.393
tors. eta vs tors. theta energy: -28.940
Dist. restrs. and SS energy: 3.501 (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: 3
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -491.641919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.641919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.717196 (E_RNA)
where:
Base-Base interactions energy: -363.957
where: short stacking energy: -140.182
Base-Backbone interact. energy: -0.328
local terms energy: -129.431790
where:
bonds (distance) C4'-P energy: -20.260
bonds (distance) P-C4' energy: -27.880
flat angles C4'-P-C4' energy: -25.293
flat angles P-C4'-P energy: -15.441
tors. eta vs tors. theta energy: -40.557
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -400.462560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.462560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.329505 (E_RNA)
where:
Base-Base interactions energy: -296.619
where: short stacking energy: -109.175
Base-Backbone interact. energy: -0.465
local terms energy: -111.245950
where:
bonds (distance) C4'-P energy: -24.711
bonds (distance) P-C4' energy: -24.984
flat angles C4'-P-C4' energy: -18.937
flat angles P-C4'-P energy: -15.085
tors. eta vs tors. theta energy: -27.529
Dist. restrs. and SS energy: 7.867 (S_DIST_RNA)
chem. 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: -422.088983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.088983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.220851 (E_RNA)
where:
Base-Base interactions energy: -301.339
where: short stacking energy: -122.084
Base-Backbone interact. energy: -0.543
local terms energy: -132.338894
where:
bonds (distance) C4'-P energy: -24.205
bonds (distance) P-C4' energy: -23.111
flat angles C4'-P-C4' energy: -29.164
flat angles P-C4'-P energy: -19.193
tors. eta vs tors. theta energy: -36.666
Dist. restrs. and SS energy: 12.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -426.253657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.253657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.232020 (E_RNA)
where:
Base-Base interactions energy: -317.372
where: short stacking energy: -123.759
Base-Backbone interact. energy: -0.878
local terms energy: -112.078549
where:
bonds (distance) C4'-P energy: -18.353
bonds (distance) P-C4' energy: -24.172
flat angles C4'-P-C4' energy: -20.283
flat angles P-C4'-P energy: -15.441
tors. eta vs tors. theta energy: -33.830
Dist. restrs. and SS energy: 3.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -508.630614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.630614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.926360 (E_RNA)
where:
Base-Base interactions energy: -370.911
where: short stacking energy: -138.154
Base-Backbone interact. energy: -0.639
local terms energy: -140.129248
where:
bonds (distance) C4'-P energy: -25.662
bonds (distance) P-C4' energy: -28.026
flat angles C4'-P-C4' energy: -31.909
flat angles P-C4'-P energy: -18.789
tors. eta vs tors. theta energy: -35.744
Dist. restrs. and SS energy: 2.296 (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: 4
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -527.605900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.605900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.644324 (E_RNA)
where:
Base-Base interactions energy: -390.738
where: short stacking energy: -151.096
Base-Backbone interact. energy: -0.132
local terms energy: -138.775197
where:
bonds (distance) C4'-P energy: -22.873
bonds (distance) P-C4' energy: -27.913
flat angles C4'-P-C4' energy: -30.615
flat angles P-C4'-P energy: -17.196
tors. eta vs tors. theta energy: -40.178
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -517.962732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.962732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.283635 (E_RNA)
where:
Base-Base interactions energy: -367.074
where: short stacking energy: -135.228
Base-Backbone interact. energy: -0.475
local terms energy: -154.733981
where:
bonds (distance) C4'-P energy: -32.887
bonds (distance) P-C4' energy: -29.963
flat angles C4'-P-C4' energy: -34.137
flat angles P-C4'-P energy: -22.317
tors. eta vs tors. theta energy: -35.429
Dist. restrs. and SS energy: 4.321 (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: 9
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -461.738329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.738329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.830017 (E_RNA)
where:
Base-Base interactions energy: -333.144
where: short stacking energy: -119.651
Base-Backbone interact. energy: 0.118
local terms energy: -131.803765
where:
bonds (distance) C4'-P energy: -22.669
bonds (distance) P-C4' energy: -28.275
flat angles C4'-P-C4' energy: -28.587
flat angles P-C4'-P energy: -21.291
tors. eta vs tors. theta energy: -30.982
Dist. restrs. and SS energy: 3.092 (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: 6
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -442.849361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.849361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.048423 (E_RNA)
where:
Base-Base interactions energy: -321.684
where: short stacking energy: -132.619
Base-Backbone interact. energy: -0.388
local terms energy: -127.976310
where:
bonds (distance) C4'-P energy: -24.448
bonds (distance) P-C4' energy: -27.657
flat angles C4'-P-C4' energy: -28.095
flat angles P-C4'-P energy: -17.091
tors. eta vs tors. theta energy: -30.685
Dist. restrs. and SS energy: 7.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -492.161595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.161595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.572886 (E_RNA)
where:
Base-Base interactions energy: -366.907
where: short stacking energy: -135.893
Base-Backbone interact. energy: -0.464
local terms energy: -125.202419
where:
bonds (distance) C4'-P energy: -20.822
bonds (distance) P-C4' energy: -24.381
flat angles C4'-P-C4' energy: -24.834
flat angles P-C4'-P energy: -16.071
tors. eta vs tors. theta energy: -39.094
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: 7
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -424.531001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.531001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.398297 (E_RNA)
where:
Base-Base interactions energy: -308.446
where: short stacking energy: -105.956
Base-Backbone interact. energy: -0.080
local terms energy: -118.872863
where:
bonds (distance) C4'-P energy: -19.604
bonds (distance) P-C4' energy: -28.869
flat angles C4'-P-C4' energy: -21.296
flat angles P-C4'-P energy: -19.941
tors. eta vs tors. theta energy: -29.163
Dist. restrs. and SS energy: 2.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -434.326264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.326264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.056363 (E_RNA)
where:
Base-Base interactions energy: -310.920
where: short stacking energy: -117.021
Base-Backbone interact. energy: -0.009
local terms energy: -128.127291
where:
bonds (distance) C4'-P energy: -25.212
bonds (distance) P-C4' energy: -22.238
flat angles C4'-P-C4' energy: -26.686
flat angles P-C4'-P energy: -23.207
tors. eta vs tors. theta energy: -30.785
Dist. restrs. and SS energy: 4.730 (S_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: 15
Temperature: 1.300000
Total energy: -385.074713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.074713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.163107 (E_RNA)
where:
Base-Base interactions energy: -279.213
where: short stacking energy: -104.908
Base-Backbone interact. energy: -0.892
local terms energy: -112.058664
where:
bonds (distance) C4'-P energy: -19.375
bonds (distance) P-C4' energy: -25.270
flat angles C4'-P-C4' energy: -18.636
flat angles P-C4'-P energy: -17.890
tors. eta vs tors. theta energy: -30.887
Dist. restrs. and SS energy: 7.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -447.897578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.897578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.557617 (E_RNA)
where:
Base-Base interactions energy: -329.227
where: short stacking energy: -130.003
Base-Backbone interact. energy: -0.303
local terms energy: -127.778276
where:
bonds (distance) C4'-P energy: -27.074
bonds (distance) P-C4' energy: -22.482
flat angles C4'-P-C4' energy: -20.072
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -36.761
Dist. restrs. and SS energy: 6.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.750 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -519.757850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.757850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.134004 (E_RNA)
where:
Base-Base interactions energy: -381.110
where: short stacking energy: -148.973
Base-Backbone interact. energy: -0.399
local terms energy: -143.557088
where:
bonds (distance) C4'-P energy: -29.170
bonds (distance) P-C4' energy: -30.445
flat angles C4'-P-C4' energy: -27.085
flat angles P-C4'-P energy: -15.059
tors. eta vs tors. theta energy: -41.798
Dist. restrs. and SS energy: 2.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.931 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -519.834935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.834935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.439559 (E_RNA)
where:
Base-Base interactions energy: -375.053
where: short stacking energy: -150.455
Base-Backbone interact. energy: -0.097
local terms energy: -145.289502
where:
bonds (distance) C4'-P energy: -27.027
bonds (distance) P-C4' energy: -27.145
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -22.157
tors. eta vs tors. theta energy: -40.160
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -516.008118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.008118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.149962 (E_RNA)
where:
Base-Base interactions energy: -380.108
where: short stacking energy: -145.656
Base-Backbone interact. energy: 0.675
local terms energy: -137.717422
where:
bonds (distance) C4'-P energy: -27.211
bonds (distance) P-C4' energy: -27.463
flat angles C4'-P-C4' energy: -30.511
flat angles P-C4'-P energy: -14.795
tors. eta vs tors. theta energy: -37.737
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -452.976679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.976679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.834092 (E_RNA)
where:
Base-Base interactions energy: -328.867
where: short stacking energy: -125.520
Base-Backbone interact. energy: 0.287
local terms energy: -127.253557
where:
bonds (distance) C4'-P energy: -23.420
bonds (distance) P-C4' energy: -29.891
flat angles C4'-P-C4' energy: -27.115
flat angles P-C4'-P energy: -17.111
tors. eta vs tors. theta energy: -29.717
Dist. restrs. and SS energy: 2.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -510.489165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.489165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.815065 (E_RNA)
where:
Base-Base interactions energy: -372.977
where: short stacking energy: -136.522
Base-Backbone interact. energy: -0.821
local terms energy: -137.017583
where:
bonds (distance) C4'-P energy: -21.155
bonds (distance) P-C4' energy: -34.098
flat angles C4'-P-C4' energy: -27.252
flat angles P-C4'-P energy: -15.355
tors. eta vs tors. theta energy: -39.157
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -440.879598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.879598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.258237 (E_RNA)
where:
Base-Base interactions energy: -334.549
where: short stacking energy: -134.939
Base-Backbone interact. energy: -0.251
local terms energy: -113.457427
where:
bonds (distance) C4'-P energy: -25.323
bonds (distance) P-C4' energy: -16.349
flat angles C4'-P-C4' energy: -23.542
flat angles P-C4'-P energy: -15.675
tors. eta vs tors. theta energy: -32.569
Dist. restrs. and SS energy: 7.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -438.750942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.750942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.597723 (E_RNA)
where:
Base-Base interactions energy: -332.708
where: short stacking energy: -126.563
Base-Backbone interact. energy: -2.784
local terms energy: -110.104983
where:
bonds (distance) C4'-P energy: -20.647
bonds (distance) P-C4' energy: -21.535
flat angles C4'-P-C4' energy: -19.147
flat angles P-C4'-P energy: -13.635
tors. eta vs tors. theta energy: -35.142
Dist. restrs. and SS energy: 6.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -447.424523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.424523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.292366 (E_RNA)
where:
Base-Base interactions energy: -328.666
where: short stacking energy: -121.880
Base-Backbone interact. energy: 0.613
local terms energy: -122.239416
where:
bonds (distance) C4'-P energy: -23.573
bonds (distance) P-C4' energy: -25.771
flat angles C4'-P-C4' energy: -26.402
flat angles P-C4'-P energy: -15.040
tors. eta vs tors. theta energy: -31.453
Dist. restrs. and SS energy: 2.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -455.038048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.038048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.073520 (E_RNA)
where:
Base-Base interactions energy: -351.293
where: short stacking energy: -132.266
Base-Backbone interact. energy: -0.410
local terms energy: -110.775370
where:
bonds (distance) C4'-P energy: -11.504
bonds (distance) P-C4' energy: -33.638
flat angles C4'-P-C4' energy: -14.543
flat angles P-C4'-P energy: -18.652
tors. eta vs tors. theta energy: -32.437
Dist. restrs. and SS energy: 4.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.405 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -407.760651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.760651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.815507 (E_RNA)
where:
Base-Base interactions energy: -314.752
where: short stacking energy: -105.113
Base-Backbone interact. energy: -0.142
local terms energy: -94.921207
where:
bonds (distance) C4'-P energy: -10.598
bonds (distance) P-C4' energy: -24.886
flat angles C4'-P-C4' energy: -17.633
flat angles P-C4'-P energy: -14.569
tors. eta vs tors. theta energy: -27.236
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -511.890054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.890054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.148899 (E_RNA)
where:
Base-Base interactions energy: -377.024
where: short stacking energy: -147.122
Base-Backbone interact. energy: -0.343
local terms energy: -141.581854
where:
bonds (distance) C4'-P energy: -25.663
bonds (distance) P-C4' energy: -27.836
flat angles C4'-P-C4' energy: -33.535
flat angles P-C4'-P energy: -15.322
tors. eta vs tors. theta energy: -39.225
Dist. restrs. and SS energy: 5.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -517.044932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.044932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.360028 (E_RNA)
where:
Base-Base interactions energy: -375.243
where: short stacking energy: -140.846
Base-Backbone interact. energy: -0.786
local terms energy: -144.331243
where:
bonds (distance) C4'-P energy: -30.208
bonds (distance) P-C4' energy: -28.715
flat angles C4'-P-C4' energy: -23.831
flat angles P-C4'-P energy: -22.195
tors. eta vs tors. theta energy: -39.382
Dist. restrs. and SS energy: 3.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -503.041773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.041773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.207350 (E_RNA)
where:
Base-Base interactions energy: -366.879
where: short stacking energy: -136.317
Base-Backbone interact. energy: -0.068
local terms energy: -136.259805
where:
bonds (distance) C4'-P energy: -24.789
bonds (distance) P-C4' energy: -27.207
flat angles C4'-P-C4' energy: -27.719
flat angles P-C4'-P energy: -17.757
tors. eta vs tors. theta energy: -38.787
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: 3
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -511.477613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.477613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.342221 (E_RNA)
where:
Base-Base interactions energy: -374.699
where: short stacking energy: -140.862
Base-Backbone interact. energy: -0.160
local terms energy: -139.482907
where:
bonds (distance) C4'-P energy: -24.689
bonds (distance) P-C4' energy: -27.355
flat angles C4'-P-C4' energy: -25.648
flat angles P-C4'-P energy: -22.315
tors. eta vs tors. theta energy: -39.476
Dist. restrs. and SS energy: 2.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -446.153532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.153532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.857190 (E_RNA)
where:
Base-Base interactions energy: -324.934
where: short stacking energy: -117.492
Base-Backbone interact. energy: -0.235
local terms energy: -125.687385
where:
bonds (distance) C4'-P energy: -32.089
bonds (distance) P-C4' energy: -29.636
flat angles C4'-P-C4' energy: -29.884
flat angles P-C4'-P energy: -7.433
tors. eta vs tors. theta energy: -26.646
Dist. restrs. and SS energy: 4.704 (S_DIST_RNA)
chem. 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: -448.620752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.620752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.608151 (E_RNA)
where:
Base-Base interactions energy: -327.199
where: short stacking energy: -115.100
Base-Backbone interact. energy: 1.661
local terms energy: -128.269063
where:
bonds (distance) C4'-P energy: -27.890
bonds (distance) P-C4' energy: -24.544
flat angles C4'-P-C4' energy: -25.241
flat angles P-C4'-P energy: -15.003
tors. eta vs tors. theta energy: -35.591
Dist. restrs. and SS energy: 4.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -440.059319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.059319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.170661 (E_RNA)
where:
Base-Base interactions energy: -327.909
where: short stacking energy: -125.125
Base-Backbone interact. energy: -0.982
local terms energy: -114.279543
where:
bonds (distance) C4'-P energy: -25.456
bonds (distance) P-C4' energy: -19.658
flat angles C4'-P-C4' energy: -23.607
flat angles P-C4'-P energy: -10.790
tors. eta vs tors. theta energy: -34.768
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: 8, replica: 7
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -440.222248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.222248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.675423 (E_RNA)
where:
Base-Base interactions energy: -318.042
where: short stacking energy: -119.341
Base-Backbone interact. energy: -0.396
local terms energy: -127.238164
where:
bonds (distance) C4'-P energy: -28.331
bonds (distance) P-C4' energy: -22.611
flat angles C4'-P-C4' energy: -24.999
flat angles P-C4'-P energy: -16.700
tors. eta vs tors. theta energy: -34.597
Dist. restrs. and SS energy: 5.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -416.777874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.777874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.247784 (E_RNA)
where:
Base-Base interactions energy: -305.811
where: short stacking energy: -111.784
Base-Backbone interact. energy: -0.754
local terms energy: -116.683465
where:
bonds (distance) C4'-P energy: -24.602
bonds (distance) P-C4' energy: -23.549
flat angles C4'-P-C4' energy: -22.876
flat angles P-C4'-P energy: -17.435
tors. eta vs tors. theta energy: -28.221
Dist. restrs. and SS energy: 6.470 (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: 1
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -445.697815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.697815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.376796 (E_RNA)
where:
Base-Base interactions energy: -332.895
where: short stacking energy: -118.733
Base-Backbone interact. energy: -0.046
local terms energy: -114.436104
where:
bonds (distance) C4'-P energy: -22.412
bonds (distance) P-C4' energy: -17.110
flat angles C4'-P-C4' energy: -21.464
flat angles P-C4'-P energy: -19.781
tors. eta vs tors. theta energy: -33.669
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -534.070015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.070015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.109605 (E_RNA)
where:
Base-Base interactions energy: -386.652
where: short stacking energy: -145.945
Base-Backbone interact. energy: -1.132
local terms energy: -149.325687
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -32.243
flat angles C4'-P-C4' energy: -26.772
flat angles P-C4'-P energy: -23.784
tors. eta vs tors. theta energy: -40.105
Dist. restrs. and SS energy: 3.040 (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: 5
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -520.278332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.278332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.660236 (E_RNA)
where:
Base-Base interactions energy: -381.280
where: short stacking energy: -146.741
Base-Backbone interact. energy: -0.431
local terms energy: -144.607865
where:
bonds (distance) C4'-P energy: -27.926
bonds (distance) P-C4' energy: -25.928
flat angles C4'-P-C4' energy: -33.291
flat angles P-C4'-P energy: -18.812
tors. eta vs tors. theta energy: -38.650
Dist. restrs. and SS energy: 5.382 (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: 3
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -524.431063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.431063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.031211 (E_RNA)
where:
Base-Base interactions energy: -380.962
where: short stacking energy: -147.772
Base-Backbone interact. energy: -0.131
local terms energy: -143.938589
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -30.484
flat angles C4'-P-C4' energy: -26.824
flat angles P-C4'-P energy: -19.683
tors. eta vs tors. theta energy: -42.097
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -512.488329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.488329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.034322 (E_RNA)
where:
Base-Base interactions energy: -372.685
where: short stacking energy: -137.417
Base-Backbone interact. energy: -0.036
local terms energy: -140.313484
where:
bonds (distance) C4'-P energy: -25.678
bonds (distance) P-C4' energy: -28.775
flat angles C4'-P-C4' energy: -28.573
flat angles P-C4'-P energy: -20.044
tors. eta vs tors. theta energy: -37.244
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -454.530607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.530607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.267296 (E_RNA)
where:
Base-Base interactions energy: -331.923
where: short stacking energy: -126.870
Base-Backbone interact. energy: -0.956
local terms energy: -130.388037
where:
bonds (distance) C4'-P energy: -27.422
bonds (distance) P-C4' energy: -33.384
flat angles C4'-P-C4' energy: -20.592
flat angles P-C4'-P energy: -16.478
tors. eta vs tors. theta energy: -32.511
Dist. restrs. and SS energy: 8.737 (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: 9
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -470.008423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.008423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.718527 (E_RNA)
where:
Base-Base interactions energy: -344.745
where: short stacking energy: -128.414
Base-Backbone interact. energy: 6.599
local terms energy: -138.571659
where:
bonds (distance) C4'-P energy: -30.354
bonds (distance) P-C4' energy: -29.517
flat angles C4'-P-C4' energy: -25.774
flat angles P-C4'-P energy: -21.273
tors. eta vs tors. theta energy: -31.654
Dist. restrs. and SS energy: 6.710 (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: 7
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -443.045546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.045546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.392333 (E_RNA)
where:
Base-Base interactions energy: -331.525
where: short stacking energy: -116.997
Base-Backbone interact. energy: -0.058
local terms energy: -121.809716
where:
bonds (distance) C4'-P energy: -19.324
bonds (distance) P-C4' energy: -32.530
flat angles C4'-P-C4' energy: -24.133
flat angles P-C4'-P energy: -15.139
tors. eta vs tors. theta energy: -30.684
Dist. restrs. and SS energy: 10.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -408.445375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.445375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.835582 (E_RNA)
where:
Base-Base interactions energy: -293.576
where: short stacking energy: -119.250
Base-Backbone interact. energy: -0.184
local terms energy: -129.075310
where:
bonds (distance) C4'-P energy: -27.927
bonds (distance) P-C4' energy: -25.155
flat angles C4'-P-C4' energy: -30.694
flat angles P-C4'-P energy: -15.884
tors. eta vs tors. theta energy: -29.414
Dist. restrs. and SS energy: 14.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -452.071179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.071179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.716389 (E_RNA)
where:
Base-Base interactions energy: -337.606
where: short stacking energy: -127.952
Base-Backbone interact. energy: -0.520
local terms energy: -126.590316
where:
bonds (distance) C4'-P energy: -28.751
bonds (distance) P-C4' energy: -29.878
flat angles C4'-P-C4' energy: -24.280
flat angles P-C4'-P energy: -12.655
tors. eta vs tors. theta energy: -31.027
Dist. restrs. and SS energy: 12.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -429.177936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.177936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.325020 (E_RNA)
where:
Base-Base interactions energy: -316.285
where: short stacking energy: -112.392
Base-Backbone interact. energy: -0.540
local terms energy: -114.500514
where:
bonds (distance) C4'-P energy: -23.942
bonds (distance) P-C4' energy: -20.445
flat angles C4'-P-C4' energy: -24.220
flat angles P-C4'-P energy: -14.367
tors. eta vs tors. theta energy: -31.526
Dist. restrs. and SS energy: 2.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -541.244764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.244764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.609646 (E_RNA)
where:
Base-Base interactions energy: -392.643
where: short stacking energy: -146.416
Base-Backbone interact. energy: 2.112
local terms energy: -151.078602
where:
bonds (distance) C4'-P energy: -30.680
bonds (distance) P-C4' energy: -27.350
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -20.589
tors. eta vs tors. theta energy: -40.281
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -520.144408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.144408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.450292 (E_RNA)
where:
Base-Base interactions energy: -376.971
where: short stacking energy: -146.405
Base-Backbone interact. energy: -0.366
local terms energy: -149.113607
where:
bonds (distance) C4'-P energy: -23.908
bonds (distance) P-C4' energy: -30.472
flat angles C4'-P-C4' energy: -32.455
flat angles P-C4'-P energy: -22.798
tors. eta vs tors. theta energy: -39.481
Dist. restrs. and SS energy: 6.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -527.220261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.220261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.379121 (E_RNA)
where:
Base-Base interactions energy: -381.483
where: short stacking energy: -134.439
Base-Backbone interact. energy: -0.627
local terms energy: -145.268951
where:
bonds (distance) C4'-P energy: -24.291
bonds (distance) P-C4' energy: -25.894
flat angles C4'-P-C4' energy: -31.941
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -39.395
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: 8
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -467.959411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.959411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.052381 (E_RNA)
where:
Base-Base interactions energy: -339.696
where: short stacking energy: -126.141
Base-Backbone interact. energy: 2.345
local terms energy: -136.701117
where:
bonds (distance) C4'-P energy: -31.518
bonds (distance) P-C4' energy: -27.721
flat angles C4'-P-C4' energy: -28.433
flat angles P-C4'-P energy: -16.954
tors. eta vs tors. theta energy: -32.076
Dist. restrs. and SS energy: 6.093 (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: 4
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -503.844674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.844674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.293595 (E_RNA)
where:
Base-Base interactions energy: -374.037
where: short stacking energy: -145.014
Base-Backbone interact. energy: -0.589
local terms energy: -129.667880
where:
bonds (distance) C4'-P energy: -22.087
bonds (distance) P-C4' energy: -24.815
flat angles C4'-P-C4' energy: -28.297
flat angles P-C4'-P energy: -15.695
tors. eta vs tors. theta energy: -38.775
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -462.890667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.890667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.252322 (E_RNA)
where:
Base-Base interactions energy: -334.726
where: short stacking energy: -110.236
Base-Backbone interact. energy: 2.488
local terms energy: -136.014977
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -26.395
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -25.030
tors. eta vs tors. theta energy: -33.267
Dist. restrs. and SS energy: 5.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -435.995573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.995573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.721897 (E_RNA)
where:
Base-Base interactions energy: -322.630
where: short stacking energy: -119.952
Base-Backbone interact. energy: 7.007
local terms energy: -125.098535
where:
bonds (distance) C4'-P energy: -23.689
bonds (distance) P-C4' energy: -23.443
flat angles C4'-P-C4' energy: -31.714
flat angles P-C4'-P energy: -14.868
tors. eta vs tors. theta energy: -31.385
Dist. restrs. and SS energy: 4.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -452.398813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.398813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.767258 (E_RNA)
where:
Base-Base interactions energy: -333.658
where: short stacking energy: -130.535
Base-Backbone interact. energy: -0.007
local terms energy: -130.459863
where:
bonds (distance) C4'-P energy: -18.121
bonds (distance) P-C4' energy: -25.890
flat angles C4'-P-C4' energy: -27.534
flat angles P-C4'-P energy: -22.089
tors. eta vs tors. theta energy: -36.826
Dist. restrs. and SS energy: 10.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -416.481223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.481223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.447422 (E_RNA)
where:
Base-Base interactions energy: -305.975
where: short stacking energy: -123.060
Base-Backbone interact. energy: 2.534
local terms energy: -127.005973
where:
bonds (distance) C4'-P energy: -25.527
bonds (distance) P-C4' energy: -28.527
flat angles C4'-P-C4' energy: -21.454
flat angles P-C4'-P energy: -17.320
tors. eta vs tors. theta energy: -34.178
Dist. restrs. and SS energy: 13.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -433.467740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.467740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.570076 (E_RNA)
where:
Base-Base interactions energy: -317.624
where: short stacking energy: -124.607
Base-Backbone interact. energy: -0.011
local terms energy: -120.935595
where:
bonds (distance) C4'-P energy: -20.004
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -23.559
flat angles P-C4'-P energy: -16.379
tors. eta vs tors. theta energy: -34.816
Dist. restrs. and SS energy: 5.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -541.803250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.803250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.921621 (E_RNA)
where:
Base-Base interactions energy: -389.771
where: short stacking energy: -150.460
Base-Backbone interact. energy: 1.292
local terms energy: -154.442842
where:
bonds (distance) C4'-P energy: -30.733
bonds (distance) P-C4' energy: -30.953
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -20.750
tors. eta vs tors. theta energy: -39.220
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: 2, replica: 5
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -526.390329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.390329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.105854 (E_RNA)
where:
Base-Base interactions energy: -389.820
where: short stacking energy: -144.535
Base-Backbone interact. energy: -0.946
local terms energy: -136.339847
where:
bonds (distance) C4'-P energy: -22.492
bonds (distance) P-C4' energy: -32.314
flat angles C4'-P-C4' energy: -23.828
flat angles P-C4'-P energy: -19.488
tors. eta vs tors. theta energy: -38.218
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: 3, replica: 3
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -539.132857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.132857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.805491 (E_RNA)
where:
Base-Base interactions energy: -387.495
where: short stacking energy: -150.636
Base-Backbone interact. energy: -0.502
local terms energy: -154.808136
where:
bonds (distance) C4'-P energy: -31.433
bonds (distance) P-C4' energy: -25.137
flat angles C4'-P-C4' energy: -33.516
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -44.973
Dist. restrs. and SS energy: 3.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -451.368246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.368246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.366744 (E_RNA)
where:
Base-Base interactions energy: -329.375
where: short stacking energy: -123.837
Base-Backbone interact. energy: -1.419
local terms energy: -126.572816
where:
bonds (distance) C4'-P energy: -23.829
bonds (distance) P-C4' energy: -30.037
flat angles C4'-P-C4' energy: -23.355
flat angles P-C4'-P energy: -18.231
tors. eta vs tors. theta energy: -31.121
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: 5, replica: 7
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -474.044797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.044797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.655127 (E_RNA)
where:
Base-Base interactions energy: -345.014
where: short stacking energy: -137.734
Base-Backbone interact. energy: -0.315
local terms energy: -135.326843
where:
bonds (distance) C4'-P energy: -26.793
bonds (distance) P-C4' energy: -27.587
flat angles C4'-P-C4' energy: -26.378
flat angles P-C4'-P energy: -15.914
tors. eta vs tors. theta energy: -38.655
Dist. restrs. and SS energy: 6.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -504.126778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.126778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.614829 (E_RNA)
where:
Base-Base interactions energy: -367.242
where: short stacking energy: -138.545
Base-Backbone interact. energy: -0.234
local terms energy: -138.138434
where:
bonds (distance) C4'-P energy: -22.925
bonds (distance) P-C4' energy: -29.838
flat angles C4'-P-C4' energy: -27.567
flat angles P-C4'-P energy: -19.676
tors. eta vs tors. theta energy: -38.133
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -473.577352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.577352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.366741 (E_RNA)
where:
Base-Base interactions energy: -353.677
where: short stacking energy: -132.301
Base-Backbone interact. energy: -0.502
local terms energy: -121.797544
where:
bonds (distance) C4'-P energy: -22.672
bonds (distance) P-C4' energy: -23.192
flat angles C4'-P-C4' energy: -21.247
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -34.115
Dist. restrs. and SS energy: 1.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -419.892881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.892881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.669767 (E_RNA)
where:
Base-Base interactions energy: -315.633
where: short stacking energy: -120.063
Base-Backbone interact. energy: 9.009
local terms energy: -121.046035
where:
bonds (distance) C4'-P energy: -25.377
bonds (distance) P-C4' energy: -28.320
flat angles C4'-P-C4' energy: -15.134
flat angles P-C4'-P energy: -19.035
tors. eta vs tors. theta energy: -33.179
Dist. restrs. and SS energy: 7.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -414.695188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.695188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.873952 (E_RNA)
where:
Base-Base interactions energy: -313.636
where: short stacking energy: -117.296
Base-Backbone interact. energy: -0.434
local terms energy: -110.804001
where:
bonds (distance) C4'-P energy: -23.320
bonds (distance) P-C4' energy: -22.260
flat angles C4'-P-C4' energy: -24.712
flat angles P-C4'-P energy: -10.714
tors. eta vs tors. theta energy: -29.797
Dist. restrs. and SS energy: 10.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -416.493461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.493461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.689953 (E_RNA)
where:
Base-Base interactions energy: -303.963
where: short stacking energy: -101.497
Base-Backbone interact. energy: -0.662
local terms energy: -113.064841
where:
bonds (distance) C4'-P energy: -13.807
bonds (distance) P-C4' energy: -29.256
flat angles C4'-P-C4' energy: -20.868
flat angles P-C4'-P energy: -20.681
tors. eta vs tors. theta energy: -28.452
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: 1, replica: 10
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -539.472201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.472201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.217734 (E_RNA)
where:
Base-Base interactions energy: -401.101
where: short stacking energy: -150.008
Base-Backbone interact. energy: 1.603
local terms energy: -140.720515
where:
bonds (distance) C4'-P energy: -29.000
bonds (distance) P-C4' energy: -24.915
flat angles C4'-P-C4' energy: -31.949
flat angles P-C4'-P energy: -16.072
tors. eta vs tors. theta energy: -38.784
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: 2, replica: 3
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -546.196666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.196666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.677242 (E_RNA)
where:
Base-Base interactions energy: -395.229
where: short stacking energy: -151.502
Base-Backbone interact. energy: -0.013
local terms energy: -153.434933
where:
bonds (distance) C4'-P energy: -30.057
bonds (distance) P-C4' energy: -31.125
flat angles C4'-P-C4' energy: -28.212
flat angles P-C4'-P energy: -23.633
tors. eta vs tors. theta energy: -40.408
Dist. restrs. and SS energy: 2.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -519.742351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.742351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.267302 (E_RNA)
where:
Base-Base interactions energy: -377.851
where: short stacking energy: -147.574
Base-Backbone interact. energy: -0.232
local terms energy: -146.184562
where:
bonds (distance) C4'-P energy: -33.176
bonds (distance) P-C4' energy: -30.702
flat angles C4'-P-C4' energy: -25.041
flat angles P-C4'-P energy: -19.712
tors. eta vs tors. theta energy: -37.554
Dist. restrs. and SS energy: 4.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -479.390280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.390280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.902592 (E_RNA)
where:
Base-Base interactions energy: -346.989
where: short stacking energy: -133.583
Base-Backbone interact. energy: -0.260
local terms energy: -141.653561
where:
bonds (distance) C4'-P energy: -25.361
bonds (distance) P-C4' energy: -22.614
flat angles C4'-P-C4' energy: -28.367
flat angles P-C4'-P energy: -24.815
tors. eta vs tors. theta energy: -40.497
Dist. restrs. and SS energy: 9.512 (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: 8
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -460.595586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.595586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.738220 (E_RNA)
where:
Base-Base interactions energy: -339.026
where: short stacking energy: -129.656
Base-Backbone interact. energy: -2.251
local terms energy: -123.461618
where:
bonds (distance) C4'-P energy: -27.837
bonds (distance) P-C4' energy: -16.890
flat angles C4'-P-C4' energy: -29.347
flat angles P-C4'-P energy: -13.136
tors. eta vs tors. theta energy: -36.252
Dist. restrs. and SS energy: 4.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -492.208296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.208296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.331552 (E_RNA)
where:
Base-Base interactions energy: -366.290
where: short stacking energy: -134.736
Base-Backbone interact. energy: -0.101
local terms energy: -128.678811
where:
bonds (distance) C4'-P energy: -19.573
bonds (distance) P-C4' energy: -18.982
flat angles C4'-P-C4' energy: -32.388
flat angles P-C4'-P energy: -17.135
tors. eta vs tors. theta energy: -40.601
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -488.259146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.259146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.870716 (E_RNA)
where:
Base-Base interactions energy: -363.881
where: short stacking energy: -146.079
Base-Backbone interact. energy: -0.246
local terms energy: -125.744395
where:
bonds (distance) C4'-P energy: -22.314
bonds (distance) P-C4' energy: -16.056
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -16.249
tors. eta vs tors. theta energy: -38.975
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -411.033186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.033186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.040538 (E_RNA)
where:
Base-Base interactions energy: -294.588
where: short stacking energy: -110.908
Base-Backbone interact. energy: 0.512
local terms energy: -126.102393
where:
bonds (distance) C4'-P energy: -25.783
bonds (distance) P-C4' energy: -22.093
flat angles C4'-P-C4' energy: -29.645
flat angles P-C4'-P energy: -17.962
tors. eta vs tors. theta energy: -30.620
Dist. restrs. and SS energy: 9.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -398.647039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.647039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.331909 (E_RNA)
where:
Base-Base interactions energy: -303.918
where: short stacking energy: -110.276
Base-Backbone interact. energy: 2.985
local terms energy: -105.398852
where:
bonds (distance) C4'-P energy: -18.045
bonds (distance) P-C4' energy: -15.060
flat angles C4'-P-C4' energy: -26.631
flat angles P-C4'-P energy: -14.928
tors. eta vs tors. theta energy: -30.735
Dist. restrs. and SS energy: 7.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -423.231416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.231416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.707659 (E_RNA)
where:
Base-Base interactions energy: -315.618
where: short stacking energy: -110.361
Base-Backbone interact. energy: -0.052
local terms energy: -111.037588
where:
bonds (distance) C4'-P energy: -28.200
bonds (distance) P-C4' energy: -15.319
flat angles C4'-P-C4' energy: -22.168
flat angles P-C4'-P energy: -15.476
tors. eta vs tors. theta energy: -29.874
Dist. restrs. and SS energy: 3.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -544.147093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.147093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.339713 (E_RNA)
where:
Base-Base interactions energy: -396.347
where: short stacking energy: -156.265
Base-Backbone interact. energy: 1.808
local terms energy: -150.800927
where:
bonds (distance) C4'-P energy: -29.352
bonds (distance) P-C4' energy: -30.140
flat angles C4'-P-C4' energy: -35.353
flat angles P-C4'-P energy: -16.907
tors. eta vs tors. theta energy: -39.049
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -544.844244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.844244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.354511 (E_RNA)
where:
Base-Base interactions energy: -392.055
where: short stacking energy: -153.302
Base-Backbone interact. energy: -0.126
local terms energy: -156.173699
where:
bonds (distance) C4'-P energy: -28.134
bonds (distance) P-C4' energy: -30.146
flat angles C4'-P-C4' energy: -32.545
flat angles P-C4'-P energy: -21.892
tors. eta vs tors. theta energy: -43.457
Dist. restrs. and SS energy: 3.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -514.541055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.541055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.686631 (E_RNA)
where:
Base-Base interactions energy: -372.795
where: short stacking energy: -140.266
Base-Backbone interact. energy: 0.175
local terms energy: -146.066486
where:
bonds (distance) C4'-P energy: -32.901
bonds (distance) P-C4' energy: -23.760
flat angles C4'-P-C4' energy: -29.505
flat angles P-C4'-P energy: -19.423
tors. eta vs tors. theta energy: -40.479
Dist. restrs. and SS energy: 4.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -468.522674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.522674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.247045 (E_RNA)
where:
Base-Base interactions energy: -339.083
where: short stacking energy: -116.254
Base-Backbone interact. energy: -0.696
local terms energy: -131.468324
where:
bonds (distance) C4'-P energy: -24.969
bonds (distance) P-C4' energy: -29.382
flat angles C4'-P-C4' energy: -24.664
flat angles P-C4'-P energy: -19.331
tors. eta vs tors. theta energy: -33.122
Dist. restrs. and SS energy: 2.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -491.078680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.078680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.668109 (E_RNA)
where:
Base-Base interactions energy: -361.418
where: short stacking energy: -132.335
Base-Backbone interact. energy: -0.260
local terms energy: -132.496018
where:
bonds (distance) C4'-P energy: -22.415
bonds (distance) P-C4' energy: -25.285
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -17.763
tors. eta vs tors. theta energy: -37.882
Dist. restrs. and SS energy: 2.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -458.779953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.779953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.685884 (E_RNA)
where:
Base-Base interactions energy: -334.764
where: short stacking energy: -118.893
Base-Backbone interact. energy: -0.995
local terms energy: -128.927231
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -25.402
flat angles C4'-P-C4' energy: -29.177
flat angles P-C4'-P energy: -18.593
tors. eta vs tors. theta energy: -28.716
Dist. restrs. and SS energy: 5.906 (S_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: 22
Temperature: 1.200000
Total energy: -488.850662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.850662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.970004 (E_RNA)
where:
Base-Base interactions energy: -351.655
where: short stacking energy: -132.075
Base-Backbone interact. energy: 0.235
local terms energy: -139.550032
where:
bonds (distance) C4'-P energy: -24.984
bonds (distance) P-C4' energy: -28.352
flat angles C4'-P-C4' energy: -28.086
flat angles P-C4'-P energy: -20.582
tors. eta vs tors. theta energy: -37.545
Dist. restrs. and SS energy: 2.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -420.345671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.345671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.036271 (E_RNA)
where:
Base-Base interactions energy: -308.907
where: short stacking energy: -116.334
Base-Backbone interact. energy: 3.022
local terms energy: -124.151647
where:
bonds (distance) C4'-P energy: -22.648
bonds (distance) P-C4' energy: -29.363
flat angles C4'-P-C4' energy: -24.839
flat angles P-C4'-P energy: -17.967
tors. eta vs tors. theta energy: -29.335
Dist. restrs. and SS energy: 9.691 (S_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: 22
Temperature: 1.300000
Total energy: -433.465288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.465288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.542081 (E_RNA)
where:
Base-Base interactions energy: -317.630
where: short stacking energy: -109.319
Base-Backbone interact. energy: -0.371
local terms energy: -117.541856
where:
bonds (distance) C4'-P energy: -25.739
bonds (distance) P-C4' energy: -26.228
flat angles C4'-P-C4' energy: -26.041
flat angles P-C4'-P energy: -12.512
tors. eta vs tors. theta energy: -27.021
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -384.955481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.955481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.744160 (E_RNA)
where:
Base-Base interactions energy: -293.467
where: short stacking energy: -111.021
Base-Backbone interact. energy: 10.785
local terms energy: -105.061744
where:
bonds (distance) C4'-P energy: -21.867
bonds (distance) P-C4' energy: -18.167
flat angles C4'-P-C4' energy: -18.880
flat angles P-C4'-P energy: -16.735
tors. eta vs tors. theta energy: -29.414
Dist. restrs. and SS energy: 2.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -544.643044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.643044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.625882 (E_RNA)
where:
Base-Base interactions energy: -389.817
where: short stacking energy: -142.561
Base-Backbone interact. energy: -0.390
local terms energy: -155.418915
where:
bonds (distance) C4'-P energy: -30.569
bonds (distance) P-C4' energy: -33.303
flat angles C4'-P-C4' energy: -31.929
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -37.707
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -545.969236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.969236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.612810 (E_RNA)
where:
Base-Base interactions energy: -399.933
where: short stacking energy: -151.034
Base-Backbone interact. energy: -0.014
local terms energy: -148.665333
where:
bonds (distance) C4'-P energy: -24.698
bonds (distance) P-C4' energy: -27.956
flat angles C4'-P-C4' energy: -28.655
flat angles P-C4'-P energy: -23.730
tors. eta vs tors. theta energy: -43.627
Dist. restrs. and SS energy: 2.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -522.653259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.653259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.302193 (E_RNA)
where:
Base-Base interactions energy: -387.019
where: short stacking energy: -142.571
Base-Backbone interact. energy: -0.455
local terms energy: -137.829000
where:
bonds (distance) C4'-P energy: -23.324
bonds (distance) P-C4' energy: -27.976
flat angles C4'-P-C4' energy: -27.172
flat angles P-C4'-P energy: -19.024
tors. eta vs tors. theta energy: -40.333
Dist. restrs. and SS energy: 2.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -498.993798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.993798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.576082 (E_RNA)
where:
Base-Base interactions energy: -365.464
where: short stacking energy: -147.206
Base-Backbone interact. energy: -0.198
local terms energy: -145.806243
where:
bonds (distance) C4'-P energy: -27.389
bonds (distance) P-C4' energy: -26.017
flat angles C4'-P-C4' energy: -29.556
flat angles P-C4'-P energy: -20.515
tors. eta vs tors. theta energy: -42.330
Dist. restrs. and SS energy: 7.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.893 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -462.708330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.708330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.124028 (E_RNA)
where:
Base-Base interactions energy: -332.806
where: short stacking energy: -114.494
Base-Backbone interact. energy: 1.947
local terms energy: -137.264881
where:
bonds (distance) C4'-P energy: -27.420
bonds (distance) P-C4' energy: -28.984
flat angles C4'-P-C4' energy: -26.651
flat angles P-C4'-P energy: -20.603
tors. eta vs tors. theta energy: -33.608
Dist. restrs. and SS energy: 5.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -492.267049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.267049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.714961 (E_RNA)
where:
Base-Base interactions energy: -354.693
where: short stacking energy: -134.651
Base-Backbone interact. energy: 1.632
local terms energy: -141.653975
where:
bonds (distance) C4'-P energy: -24.826
bonds (distance) P-C4' energy: -25.687
flat angles C4'-P-C4' energy: -29.463
flat angles P-C4'-P energy: -23.115
tors. eta vs tors. theta energy: -38.563
Dist. restrs. and SS energy: 2.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -453.650462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.650462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.339435 (E_RNA)
where:
Base-Base interactions energy: -335.730
where: short stacking energy: -130.817
Base-Backbone interact. energy: 0.929
local terms energy: -126.599306
where:
bonds (distance) C4'-P energy: -21.745
bonds (distance) P-C4' energy: -33.517
flat angles C4'-P-C4' energy: -22.952
flat angles P-C4'-P energy: -14.803
tors. eta vs tors. theta energy: -33.582
Dist. restrs. and SS energy: 7.689 (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: 1
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -438.554432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.554432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.205904 (E_RNA)
where:
Base-Base interactions energy: -319.858
where: short stacking energy: -137.403
Base-Backbone interact. energy: -0.114
local terms energy: -126.233603
where:
bonds (distance) C4'-P energy: -26.519
bonds (distance) P-C4' energy: -22.193
flat angles C4'-P-C4' energy: -23.472
flat angles P-C4'-P energy: -18.409
tors. eta vs tors. theta energy: -35.640
Dist. restrs. and SS energy: 7.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -424.531993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.531993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.930035 (E_RNA)
where:
Base-Base interactions energy: -318.839
where: short stacking energy: -123.251
Base-Backbone interact. energy: 0.278
local terms energy: -115.614419
where:
bonds (distance) C4'-P energy: -27.511
bonds (distance) P-C4' energy: -22.031
flat angles C4'-P-C4' energy: -20.167
flat angles P-C4'-P energy: -17.193
tors. eta vs tors. theta energy: -28.712
Dist. restrs. and SS energy: 9.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -395.391466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.391466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.199756 (E_RNA)
where:
Base-Base interactions energy: -280.124
where: short stacking energy: -108.222
Base-Backbone interact. energy: 6.653
local terms energy: -127.728527
where:
bonds (distance) C4'-P energy: -22.115
bonds (distance) P-C4' energy: -24.808
flat angles C4'-P-C4' energy: -30.477
flat angles P-C4'-P energy: -22.111
tors. eta vs tors. theta energy: -28.218
Dist. restrs. and SS energy: 5.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -549.809072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.809072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.241864 (E_RNA)
where:
Base-Base interactions energy: -397.863
where: short stacking energy: -155.887
Base-Backbone interact. energy: -0.073
local terms energy: -153.306054
where:
bonds (distance) C4'-P energy: -29.472
bonds (distance) P-C4' energy: -26.235
flat angles C4'-P-C4' energy: -26.626
flat angles P-C4'-P energy: -27.256
tors. eta vs tors. theta energy: -43.718
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -538.655102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.655102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.203221 (E_RNA)
where:
Base-Base interactions energy: -398.282
where: short stacking energy: -148.441
Base-Backbone interact. energy: 2.281
local terms energy: -143.201846
where:
bonds (distance) C4'-P energy: -26.268
bonds (distance) P-C4' energy: -22.260
flat angles C4'-P-C4' energy: -31.721
flat angles P-C4'-P energy: -26.011
tors. eta vs tors. theta energy: -36.942
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: 3, replica: 5
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -525.548197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.548197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.911177 (E_RNA)
where:
Base-Base interactions energy: -376.222
where: short stacking energy: -148.895
Base-Backbone interact. energy: -0.241
local terms energy: -151.447829
where:
bonds (distance) C4'-P energy: -24.317
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -32.033
flat angles P-C4'-P energy: -20.671
tors. eta vs tors. theta energy: -42.380
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -495.583691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.583691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.745857 (E_RNA)
where:
Base-Base interactions energy: -364.804
where: short stacking energy: -138.785
Base-Backbone interact. energy: -0.174
local terms energy: -133.995127
where:
bonds (distance) C4'-P energy: -23.195
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -25.203
flat angles P-C4'-P energy: -23.433
tors. eta vs tors. theta energy: -36.220
Dist. restrs. and SS energy: 3.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -503.933996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.933996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.116701 (E_RNA)
where:
Base-Base interactions energy: -366.458
where: short stacking energy: -145.133
Base-Backbone interact. energy: -0.148
local terms energy: -138.510951
where:
bonds (distance) C4'-P energy: -26.266
bonds (distance) P-C4' energy: -27.276
flat angles C4'-P-C4' energy: -30.177
flat angles P-C4'-P energy: -15.818
tors. eta vs tors. theta energy: -38.973
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -455.833257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.833257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.320822 (E_RNA)
where:
Base-Base interactions energy: -324.127
where: short stacking energy: -114.288
Base-Backbone interact. energy: -0.211
local terms energy: -133.982999
where:
bonds (distance) C4'-P energy: -23.110
bonds (distance) P-C4' energy: -28.887
flat angles C4'-P-C4' energy: -28.162
flat angles P-C4'-P energy: -16.692
tors. eta vs tors. theta energy: -37.132
Dist. restrs. and SS energy: 2.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -461.912680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.912680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.440216 (E_RNA)
where:
Base-Base interactions energy: -334.971
where: short stacking energy: -126.753
Base-Backbone interact. energy: -0.615
local terms energy: -128.854252
where:
bonds (distance) C4'-P energy: -24.876
bonds (distance) P-C4' energy: -27.424
flat angles C4'-P-C4' energy: -27.537
flat angles P-C4'-P energy: -18.425
tors. eta vs tors. theta energy: -30.592
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -440.369961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.369961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.501998 (E_RNA)
where:
Base-Base interactions energy: -315.979
where: short stacking energy: -113.672
Base-Backbone interact. energy: -1.986
local terms energy: -127.537407
where:
bonds (distance) C4'-P energy: -24.507
bonds (distance) P-C4' energy: -25.676
flat angles C4'-P-C4' energy: -25.128
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -32.477
Dist. restrs. and SS energy: 5.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -400.515436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.515436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.549462 (E_RNA)
where:
Base-Base interactions energy: -296.055
where: short stacking energy: -115.373
Base-Backbone interact. energy: 0.755
local terms energy: -118.316731
where:
bonds (distance) C4'-P energy: -19.251
bonds (distance) P-C4' energy: -26.428
flat angles C4'-P-C4' energy: -29.492
flat angles P-C4'-P energy: -12.128
tors. eta vs tors. theta energy: -31.018
Dist. restrs. and SS energy: 12.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -414.175357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.175357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.081859 (E_RNA)
where:
Base-Base interactions energy: -303.236
where: short stacking energy: -111.431
Base-Backbone interact. energy: 0.625
local terms energy: -117.471490
where:
bonds (distance) C4'-P energy: -26.319
bonds (distance) P-C4' energy: -29.289
flat angles C4'-P-C4' energy: -25.009
flat angles P-C4'-P energy: -14.157
tors. eta vs tors. theta energy: -22.697
Dist. restrs. and SS energy: 5.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -563.348965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.348965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.443177 (E_RNA)
where:
Base-Base interactions energy: -413.033
where: short stacking energy: -162.735
Base-Backbone interact. energy: -0.061
local terms energy: -150.349453
where:
bonds (distance) C4'-P energy: -29.402
bonds (distance) P-C4' energy: -24.202
flat angles C4'-P-C4' energy: -30.833
flat angles P-C4'-P energy: -21.023
tors. eta vs tors. theta energy: -44.889
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: 5
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -537.676162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.676162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.227565 (E_RNA)
where:
Base-Base interactions energy: -393.318
where: short stacking energy: -143.462
Base-Backbone interact. energy: 1.377
local terms energy: -146.286493
where:
bonds (distance) C4'-P energy: -26.083
bonds (distance) P-C4' energy: -31.369
flat angles C4'-P-C4' energy: -29.542
flat angles P-C4'-P energy: -20.149
tors. eta vs tors. theta energy: -39.144
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -527.207780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.207780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.694842 (E_RNA)
where:
Base-Base interactions energy: -381.797
where: short stacking energy: -147.957
Base-Backbone interact. energy: -0.724
local terms energy: -149.174045
where:
bonds (distance) C4'-P energy: -25.845
bonds (distance) P-C4' energy: -33.074
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -19.765
tors. eta vs tors. theta energy: -39.810
Dist. restrs. and SS energy: 4.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -498.631273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.631273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.948154 (E_RNA)
where:
Base-Base interactions energy: -366.060
where: short stacking energy: -139.094
Base-Backbone interact. energy: -0.800
local terms energy: -136.087946
where:
bonds (distance) C4'-P energy: -25.267
bonds (distance) P-C4' energy: -31.456
flat angles C4'-P-C4' energy: -22.418
flat angles P-C4'-P energy: -18.898
tors. eta vs tors. theta energy: -38.048
Dist. restrs. and SS energy: 4.317 (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: 4
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -507.615462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.615462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.508130 (E_RNA)
where:
Base-Base interactions energy: -367.584
where: short stacking energy: -140.518
Base-Backbone interact. energy: 0.052
local terms energy: -140.976544
where:
bonds (distance) C4'-P energy: -29.009
bonds (distance) P-C4' energy: -24.147
flat angles C4'-P-C4' energy: -31.245
flat angles P-C4'-P energy: -18.779
tors. eta vs tors. theta energy: -37.798
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -460.709212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.709212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.992458 (E_RNA)
where:
Base-Base interactions energy: -332.723
where: short stacking energy: -121.497
Base-Backbone interact. energy: -1.284
local terms energy: -128.985300
where:
bonds (distance) C4'-P energy: -18.526
bonds (distance) P-C4' energy: -25.753
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -18.289
tors. eta vs tors. theta energy: -35.648
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -445.696105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.696105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.887538 (E_RNA)
where:
Base-Base interactions energy: -330.798
where: short stacking energy: -119.782
Base-Backbone interact. energy: -0.127
local terms energy: -117.962696
where:
bonds (distance) C4'-P energy: -20.488
bonds (distance) P-C4' energy: -25.560
flat angles C4'-P-C4' energy: -22.079
flat angles P-C4'-P energy: -16.414
tors. eta vs tors. theta energy: -33.423
Dist. restrs. and SS energy: 3.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -435.920043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.920043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.952006 (E_RNA)
where:
Base-Base interactions energy: -310.888
where: short stacking energy: -114.295
Base-Backbone interact. energy: -0.860
local terms energy: -128.203498
where:
bonds (distance) C4'-P energy: -27.013
bonds (distance) P-C4' energy: -24.831
flat angles C4'-P-C4' energy: -28.166
flat angles P-C4'-P energy: -18.011
tors. eta vs tors. theta energy: -30.182
Dist. restrs. and SS energy: 4.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -404.054861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.054861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.757845 (E_RNA)
where:
Base-Base interactions energy: -295.989
where: short stacking energy: -112.238
Base-Backbone interact. energy: -0.708
local terms energy: -110.059888
where:
bonds (distance) C4'-P energy: -17.204
bonds (distance) P-C4' energy: -21.151
flat angles C4'-P-C4' energy: -27.673
flat angles P-C4'-P energy: -16.753
tors. eta vs tors. theta energy: -27.280
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: 9
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -401.706707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.706707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.506176 (E_RNA)
where:
Base-Base interactions energy: -290.021
where: short stacking energy: -107.745
Base-Backbone interact. energy: -0.450
local terms energy: -116.035259
where:
bonds (distance) C4'-P energy: -16.602
bonds (distance) P-C4' energy: -27.222
flat angles C4'-P-C4' energy: -24.308
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -28.907
Dist. restrs. and SS energy: 4.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -559.916789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.916789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.046714 (E_RNA)
where:
Base-Base interactions energy: -405.874
where: short stacking energy: -156.724
Base-Backbone interact. energy: -0.041
local terms energy: -154.131120
where:
bonds (distance) C4'-P energy: -21.266
bonds (distance) P-C4' energy: -25.369
flat angles C4'-P-C4' energy: -34.794
flat angles P-C4'-P energy: -28.241
tors. eta vs tors. theta energy: -44.462
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: 5
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -539.777906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.777906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.692603 (E_RNA)
where:
Base-Base interactions energy: -397.873
where: short stacking energy: -150.428
Base-Backbone interact. energy: -0.064
local terms energy: -142.755672
where:
bonds (distance) C4'-P energy: -27.159
bonds (distance) P-C4' energy: -31.506
flat angles C4'-P-C4' energy: -23.230
flat angles P-C4'-P energy: -17.526
tors. eta vs tors. theta energy: -43.335
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: 3, replica: 2
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -501.979609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.979609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.901127 (E_RNA)
where:
Base-Base interactions energy: -364.846
where: short stacking energy: -145.208
Base-Backbone interact. energy: -0.501
local terms energy: -142.554320
where:
bonds (distance) C4'-P energy: -21.742
bonds (distance) P-C4' energy: -25.429
flat angles C4'-P-C4' energy: -31.476
flat angles P-C4'-P energy: -24.180
tors. eta vs tors. theta energy: -39.727
Dist. restrs. and SS energy: 5.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -520.343198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.343198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.663728 (E_RNA)
where:
Base-Base interactions energy: -384.145
where: short stacking energy: -146.012
Base-Backbone interact. energy: 1.473
local terms energy: -138.051633
where:
bonds (distance) C4'-P energy: -24.799
bonds (distance) P-C4' energy: -31.530
flat angles C4'-P-C4' energy: -28.774
flat angles P-C4'-P energy: -13.216
tors. eta vs tors. theta energy: -39.733
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -496.715453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.715453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.644329 (E_RNA)
where:
Base-Base interactions energy: -366.508
where: short stacking energy: -141.655
Base-Backbone interact. energy: -0.914
local terms energy: -131.222390
where:
bonds (distance) C4'-P energy: -21.514
bonds (distance) P-C4' energy: -23.324
flat angles C4'-P-C4' energy: -29.856
flat angles P-C4'-P energy: -16.319
tors. eta vs tors. theta energy: -40.209
Dist. restrs. and SS energy: 1.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -464.218142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.218142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.795943 (E_RNA)
where:
Base-Base interactions energy: -351.101
where: short stacking energy: -132.740
Base-Backbone interact. energy: -0.212
local terms energy: -117.482171
where:
bonds (distance) C4'-P energy: -12.186
bonds (distance) P-C4' energy: -25.077
flat angles C4'-P-C4' energy: -26.501
flat angles P-C4'-P energy: -20.823
tors. eta vs tors. theta energy: -32.894
Dist. restrs. and SS energy: 4.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -442.373555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.373555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.466782 (E_RNA)
where:
Base-Base interactions energy: -334.748
where: short stacking energy: -115.512
Base-Backbone interact. energy: -0.565
local terms energy: -110.153589
where:
bonds (distance) C4'-P energy: -21.325
bonds (distance) P-C4' energy: -24.972
flat angles C4'-P-C4' energy: -17.641
flat angles P-C4'-P energy: -12.966
tors. eta vs tors. theta energy: -33.250
Dist. restrs. and SS energy: 3.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -462.455583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.455583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.467108 (E_RNA)
where:
Base-Base interactions energy: -350.557
where: short stacking energy: -139.939
Base-Backbone interact. energy: -0.599
local terms energy: -117.720777
where:
bonds (distance) C4'-P energy: -23.006
bonds (distance) P-C4' energy: -20.088
flat angles C4'-P-C4' energy: -24.657
flat angles P-C4'-P energy: -12.390
tors. eta vs tors. theta energy: -37.580
Dist. restrs. and SS energy: 6.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -399.933847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.933847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.301103 (E_RNA)
where:
Base-Base interactions energy: -298.077
where: short stacking energy: -109.482
Base-Backbone interact. energy: -0.651
local terms energy: -111.573437
where:
bonds (distance) C4'-P energy: -23.735
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -19.521
flat angles P-C4'-P energy: -17.260
tors. eta vs tors. theta energy: -24.973
Dist. restrs. and SS energy: 10.367 (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: 9
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -383.380686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.380686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.924585 (E_RNA)
where:
Base-Base interactions energy: -298.759
where: short stacking energy: -102.602
Base-Backbone interact. energy: 1.155
local terms energy: -95.320569
where:
bonds (distance) C4'-P energy: -14.100
bonds (distance) P-C4' energy: -21.060
flat angles C4'-P-C4' energy: -24.128
flat angles P-C4'-P energy: -15.882
tors. eta vs tors. theta energy: -20.150
Dist. restrs. and SS energy: 9.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -577.500852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.500852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.702009 (E_RNA)
where:
Base-Base interactions energy: -423.886
where: short stacking energy: -168.477
Base-Backbone interact. energy: -0.009
local terms energy: -153.807315
where:
bonds (distance) C4'-P energy: -18.312
bonds (distance) P-C4' energy: -29.565
flat angles C4'-P-C4' energy: -34.406
flat angles P-C4'-P energy: -23.274
tors. eta vs tors. theta energy: -48.250
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: 2, replica: 2
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -523.345120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.345120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.653148 (E_RNA)
where:
Base-Base interactions energy: -372.383
where: short stacking energy: -145.561
Base-Backbone interact. energy: -1.567
local terms energy: -152.933075
where:
bonds (distance) C4'-P energy: -32.891
bonds (distance) P-C4' energy: -31.396
flat angles C4'-P-C4' energy: -25.654
flat angles P-C4'-P energy: -22.649
tors. eta vs tors. theta energy: -40.343
Dist. restrs. and SS energy: 3.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -528.436067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.436067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.650709 (E_RNA)
where:
Base-Base interactions energy: -385.445
where: short stacking energy: -144.985
Base-Backbone interact. energy: -0.137
local terms energy: -145.073382
where:
bonds (distance) C4'-P energy: -25.631
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -28.793
flat angles P-C4'-P energy: -22.421
tors. eta vs tors. theta energy: -39.220
Dist. restrs. and SS energy: 2.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -512.308989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.308989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.931927 (E_RNA)
where:
Base-Base interactions energy: -375.914
where: short stacking energy: -147.179
Base-Backbone interact. energy: 0.437
local terms energy: -139.455414
where:
bonds (distance) C4'-P energy: -23.877
bonds (distance) P-C4' energy: -21.502
flat angles C4'-P-C4' energy: -28.856
flat angles P-C4'-P energy: -24.795
tors. eta vs tors. theta energy: -40.426
Dist. restrs. and SS energy: 2.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -507.087104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.087104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.901145 (E_RNA)
where:
Base-Base interactions energy: -372.192
where: short stacking energy: -142.522
Base-Backbone interact. energy: 2.330
local terms energy: -138.038948
where:
bonds (distance) C4'-P energy: -22.541
bonds (distance) P-C4' energy: -20.029
flat angles C4'-P-C4' energy: -31.412
flat angles P-C4'-P energy: -21.784
tors. eta vs tors. theta energy: -42.272
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -445.376086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.376086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.144467 (E_RNA)
where:
Base-Base interactions energy: -320.711
where: short stacking energy: -107.047
Base-Backbone interact. energy: -1.232
local terms energy: -128.201539
where:
bonds (distance) C4'-P energy: -23.810
bonds (distance) P-C4' energy: -29.082
flat angles C4'-P-C4' energy: -22.861
flat angles P-C4'-P energy: -20.420
tors. eta vs tors. theta energy: -32.029
Dist. restrs. and SS energy: 4.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -463.141166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.141166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.496286 (E_RNA)
where:
Base-Base interactions energy: -343.094
where: short stacking energy: -130.227
Base-Backbone interact. energy: -0.034
local terms energy: -124.368357
where:
bonds (distance) C4'-P energy: -26.640
bonds (distance) P-C4' energy: -21.205
flat angles C4'-P-C4' energy: -31.527
flat angles P-C4'-P energy: -15.219
tors. eta vs tors. theta energy: -29.777
Dist. restrs. and SS energy: 4.355 (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: 6
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -423.957310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.957310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.766965 (E_RNA)
where:
Base-Base interactions energy: -313.041
where: short stacking energy: -106.273
Base-Backbone interact. energy: -0.576
local terms energy: -114.386122
where:
bonds (distance) C4'-P energy: -21.400
bonds (distance) P-C4' energy: -25.285
flat angles C4'-P-C4' energy: -24.617
flat angles P-C4'-P energy: -11.779
tors. eta vs tors. theta energy: -31.305
Dist. restrs. and SS energy: 2.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -470.509198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.509198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.664692 (E_RNA)
where:
Base-Base interactions energy: -356.514
where: short stacking energy: -133.184
Base-Backbone interact. energy: -0.492
local terms energy: -118.659074
where:
bonds (distance) C4'-P energy: -25.660
bonds (distance) P-C4' energy: -11.041
flat angles C4'-P-C4' energy: -28.288
flat angles P-C4'-P energy: -16.033
tors. eta vs tors. theta energy: -37.638
Dist. restrs. and SS energy: 5.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -402.221148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.221148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.846395 (E_RNA)
where:
Base-Base interactions energy: -283.200
where: short stacking energy: -100.991
Base-Backbone interact. energy: -1.012
local terms energy: -123.633851
where:
bonds (distance) C4'-P energy: -30.741
bonds (distance) P-C4' energy: -25.232
flat angles C4'-P-C4' energy: -24.592
flat angles P-C4'-P energy: -17.499
tors. eta vs tors. theta energy: -25.570
Dist. restrs. and SS energy: 5.625 (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: 3
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -575.301789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.301789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.458720 (E_RNA)
where:
Base-Base interactions energy: -419.265
where: short stacking energy: -163.695
Base-Backbone interact. energy: -0.130
local terms energy: -156.062836
where:
bonds (distance) C4'-P energy: -25.797
bonds (distance) P-C4' energy: -30.243
flat angles C4'-P-C4' energy: -31.810
flat angles P-C4'-P energy: -23.441
tors. eta vs tors. theta energy: -44.773
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -510.110128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.110128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.869164 (E_RNA)
where:
Base-Base interactions energy: -373.364
where: short stacking energy: -148.540
Base-Backbone interact. energy: -0.586
local terms energy: -142.919187
where:
bonds (distance) C4'-P energy: -28.425
bonds (distance) P-C4' energy: -29.180
flat angles C4'-P-C4' energy: -32.393
flat angles P-C4'-P energy: -12.437
tors. eta vs tors. theta energy: -40.484
Dist. restrs. and SS energy: 6.759 (S_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: 28
Temperature: 1.000000
Total energy: -534.047013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.047013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.728188 (E_RNA)
where:
Base-Base interactions energy: -390.358
where: short stacking energy: -143.971
Base-Backbone interact. energy: -0.227
local terms energy: -144.143339
where:
bonds (distance) C4'-P energy: -23.433
bonds (distance) P-C4' energy: -32.135
flat angles C4'-P-C4' energy: -25.665
flat angles P-C4'-P energy: -23.137
tors. eta vs tors. theta energy: -39.773
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: 4, replica: 4
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -497.825461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.825461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.688373 (E_RNA)
where:
Base-Base interactions energy: -362.294
where: short stacking energy: -137.199
Base-Backbone interact. energy: 0.443
local terms energy: -137.837355
where:
bonds (distance) C4'-P energy: -24.758
bonds (distance) P-C4' energy: -24.968
flat angles C4'-P-C4' energy: -26.984
flat angles P-C4'-P energy: -25.080
tors. eta vs tors. theta energy: -36.047
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -508.399134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.399134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.677860 (E_RNA)
where:
Base-Base interactions energy: -368.006
where: short stacking energy: -132.513
Base-Backbone interact. energy: -0.631
local terms energy: -141.040793
where:
bonds (distance) C4'-P energy: -26.777
bonds (distance) P-C4' energy: -27.777
flat angles C4'-P-C4' energy: -25.591
flat angles P-C4'-P energy: -23.152
tors. eta vs tors. theta energy: -37.744
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -448.239178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.239178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.994912 (E_RNA)
where:
Base-Base interactions energy: -332.934
where: short stacking energy: -127.794
Base-Backbone interact. energy: -1.402
local terms energy: -121.659170
where:
bonds (distance) C4'-P energy: -16.343
bonds (distance) P-C4' energy: -22.616
flat angles C4'-P-C4' energy: -27.857
flat angles P-C4'-P energy: -18.474
tors. eta vs tors. theta energy: -36.368
Dist. restrs. and SS energy: 7.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -431.038280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.038280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.033696 (E_RNA)
where:
Base-Base interactions energy: -316.923
where: short stacking energy: -122.191
Base-Backbone interact. energy: -1.625
local terms energy: -120.486030
where:
bonds (distance) C4'-P energy: -27.000
bonds (distance) P-C4' energy: -18.348
flat angles C4'-P-C4' energy: -28.821
flat angles P-C4'-P energy: -11.160
tors. eta vs tors. theta energy: -35.156
Dist. restrs. and SS energy: 7.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -439.244032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.244032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.205621 (E_RNA)
where:
Base-Base interactions energy: -330.871
where: short stacking energy: -116.087
Base-Backbone interact. energy: -0.110
local terms energy: -110.224686
where:
bonds (distance) C4'-P energy: -13.891
bonds (distance) P-C4' energy: -26.534
flat angles C4'-P-C4' energy: -26.356
flat angles P-C4'-P energy: -12.029
tors. eta vs tors. theta energy: -31.414
Dist. restrs. and SS energy: 1.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -514.387771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.387771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.523812 (E_RNA)
where:
Base-Base interactions energy: -376.865
where: short stacking energy: -148.834
Base-Backbone interact. energy: -0.205
local terms energy: -138.453956
where:
bonds (distance) C4'-P energy: -24.786
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -24.042
flat angles P-C4'-P energy: -21.669
tors. eta vs tors. theta energy: -39.810
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: 10, replica: 9
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -369.102015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.102015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.926587 (E_RNA)
where:
Base-Base interactions energy: -278.200
where: short stacking energy: -116.260
Base-Backbone interact. energy: -1.134
local terms energy: -97.592377
where:
bonds (distance) C4'-P energy: -23.854
bonds (distance) P-C4' energy: -20.695
flat angles C4'-P-C4' energy: -15.702
flat angles P-C4'-P energy: -15.779
tors. eta vs tors. theta energy: -21.561
Dist. restrs. and SS energy: 7.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -572.116253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.116253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.278234 (E_RNA)
where:
Base-Base interactions energy: -426.894
where: short stacking energy: -167.056
Base-Backbone interact. energy: -0.002
local terms energy: -145.382242
where:
bonds (distance) C4'-P energy: -28.937
bonds (distance) P-C4' energy: -27.197
flat angles C4'-P-C4' energy: -22.435
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -48.028
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -539.636869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.636869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.051331 (E_RNA)
where:
Base-Base interactions energy: -389.785
where: short stacking energy: -148.896
Base-Backbone interact. energy: -0.076
local terms energy: -152.189951
where:
bonds (distance) C4'-P energy: -29.510
bonds (distance) P-C4' energy: -29.080
flat angles C4'-P-C4' energy: -27.597
flat angles P-C4'-P energy: -25.669
tors. eta vs tors. theta energy: -40.334
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -504.715453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.715453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.457469 (E_RNA)
where:
Base-Base interactions energy: -371.045
where: short stacking energy: -149.731
Base-Backbone interact. energy: -1.250
local terms energy: -138.562497
where:
bonds (distance) C4'-P energy: -26.527
bonds (distance) P-C4' energy: -29.705
flat angles C4'-P-C4' energy: -25.129
flat angles P-C4'-P energy: -17.628
tors. eta vs tors. theta energy: -39.573
Dist. restrs. and SS energy: 5.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -506.525334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.525334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.567253 (E_RNA)
where:
Base-Base interactions energy: -374.890
where: short stacking energy: -150.924
Base-Backbone interact. energy: 0.711
local terms energy: -134.387739
where:
bonds (distance) C4'-P energy: -21.714
bonds (distance) P-C4' energy: -30.332
flat angles C4'-P-C4' energy: -23.826
flat angles P-C4'-P energy: -18.612
tors. eta vs tors. theta energy: -39.905
Dist. restrs. and SS energy: 2.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -484.700264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.700264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.606677 (E_RNA)
where:
Base-Base interactions energy: -358.115
where: short stacking energy: -138.196
Base-Backbone interact. energy: 0.245
local terms energy: -129.736299
where:
bonds (distance) C4'-P energy: -18.203
bonds (distance) P-C4' energy: -26.282
flat angles C4'-P-C4' energy: -27.662
flat angles P-C4'-P energy: -20.340
tors. eta vs tors. theta energy: -37.248
Dist. restrs. and SS energy: 2.906 (S_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: 29
Temperature: 1.150000
Total energy: -462.485980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.485980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.116239 (E_RNA)
where:
Base-Base interactions energy: -344.463
where: short stacking energy: -131.196
Base-Backbone interact. energy: -0.625
local terms energy: -124.028781
where:
bonds (distance) C4'-P energy: -24.548
bonds (distance) P-C4' energy: -21.627
flat angles C4'-P-C4' energy: -25.507
flat angles P-C4'-P energy: -16.574
tors. eta vs tors. theta energy: -35.773
Dist. restrs. and SS energy: 6.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -446.397041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.397041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.639049 (E_RNA)
where:
Base-Base interactions energy: -321.065
where: short stacking energy: -114.612
Base-Backbone interact. energy: -1.052
local terms energy: -128.521536
where:
bonds (distance) C4'-P energy: -28.685
bonds (distance) P-C4' energy: -26.583
flat angles C4'-P-C4' energy: -26.363
flat angles P-C4'-P energy: -14.550
tors. eta vs tors. theta energy: -32.340
Dist. restrs. and SS energy: 4.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -517.858431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.858431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.658647 (E_RNA)
where:
Base-Base interactions energy: -380.798
where: short stacking energy: -148.049
Base-Backbone interact. energy: -0.001
local terms energy: -137.859379
where:
bonds (distance) C4'-P energy: -23.664
bonds (distance) P-C4' energy: -21.217
flat angles C4'-P-C4' energy: -29.100
flat angles P-C4'-P energy: -15.269
tors. eta vs tors. theta energy: -48.609
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: 29
Temperature: 1.300000
Total energy: -440.489212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.489212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.547627 (E_RNA)
where:
Base-Base interactions energy: -321.607
where: short stacking energy: -115.622
Base-Backbone interact. energy: -0.476
local terms energy: -124.464491
where:
bonds (distance) C4'-P energy: -23.042
bonds (distance) P-C4' energy: -25.386
flat angles C4'-P-C4' energy: -25.846
flat angles P-C4'-P energy: -21.700
tors. eta vs tors. theta energy: -28.490
Dist. restrs. and SS energy: 6.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -361.206230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.206230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.807310 (E_RNA)
where:
Base-Base interactions energy: -265.340
where: short stacking energy: -92.902
Base-Backbone interact. energy: -0.216
local terms energy: -102.251190
where:
bonds (distance) C4'-P energy: -19.622
bonds (distance) P-C4' energy: -30.542
flat angles C4'-P-C4' energy: -21.362
flat angles P-C4'-P energy: -12.467
tors. eta vs tors. theta energy: -18.258
Dist. restrs. and SS energy: 6.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -581.462078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.462078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.621629 (E_RNA)
where:
Base-Base interactions energy: -413.759
where: short stacking energy: -162.998
Base-Backbone interact. energy: -0.008
local terms energy: -167.853699
where:
bonds (distance) C4'-P energy: -30.724
bonds (distance) P-C4' energy: -31.351
flat angles C4'-P-C4' energy: -35.736
flat angles P-C4'-P energy: -24.222
tors. eta vs tors. theta energy: -45.820
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: 5
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -541.162563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.162563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.581796 (E_RNA)
where:
Base-Base interactions energy: -397.509
where: short stacking energy: -155.492
Base-Backbone interact. energy: 0.908
local terms energy: -146.256058
where:
bonds (distance) C4'-P energy: -27.506
bonds (distance) P-C4' energy: -30.076
flat angles C4'-P-C4' energy: -25.869
flat angles P-C4'-P energy: -21.406
tors. eta vs tors. theta energy: -41.400
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -499.201318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.201318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.833443 (E_RNA)
where:
Base-Base interactions energy: -352.938
where: short stacking energy: -132.151
Base-Backbone interact. energy: 0.500
local terms energy: -154.123691
where:
bonds (distance) C4'-P energy: -29.395
bonds (distance) P-C4' energy: -29.720
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -25.042
tors. eta vs tors. theta energy: -39.911
Dist. restrs. and SS energy: 6.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -514.881205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.881205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.641942 (E_RNA)
where:
Base-Base interactions energy: -374.703
where: short stacking energy: -135.522
Base-Backbone interact. energy: -0.160
local terms energy: -140.779041
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -28.412
flat angles C4'-P-C4' energy: -27.315
flat angles P-C4'-P energy: -21.378
tors. eta vs tors. theta energy: -37.436
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -474.436664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.436664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.222115 (E_RNA)
where:
Base-Base interactions energy: -353.856
where: short stacking energy: -127.981
Base-Backbone interact. energy: -0.851
local terms energy: -125.515539
where:
bonds (distance) C4'-P energy: -24.179
bonds (distance) P-C4' energy: -23.920
flat angles C4'-P-C4' energy: -25.745
flat angles P-C4'-P energy: -17.124
tors. eta vs tors. theta energy: -34.548
Dist. restrs. and SS energy: 5.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -502.936039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.936039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.624667 (E_RNA)
where:
Base-Base interactions energy: -364.245
where: short stacking energy: -136.541
Base-Backbone interact. energy: -0.244
local terms energy: -140.135624
where:
bonds (distance) C4'-P energy: -23.030
bonds (distance) P-C4' energy: -29.843
flat angles C4'-P-C4' energy: -32.637
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -31.993
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -547.386936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.386936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.993735 (E_RNA)
where:
Base-Base interactions energy: -401.399
where: short stacking energy: -154.107
Base-Backbone interact. energy: -0.002
local terms energy: -148.184665
where:
bonds (distance) C4'-P energy: -26.705
bonds (distance) P-C4' energy: -28.253
flat angles C4'-P-C4' energy: -26.231
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -45.788
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -432.995140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.995140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.007567 (E_RNA)
where:
Base-Base interactions energy: -306.390
where: short stacking energy: -113.333
Base-Backbone interact. energy: -0.453
local terms energy: -130.163847
where:
bonds (distance) C4'-P energy: -27.138
bonds (distance) P-C4' energy: -24.552
flat angles C4'-P-C4' energy: -24.316
flat angles P-C4'-P energy: -18.608
tors. eta vs tors. theta energy: -35.549
Dist. restrs. and SS energy: 4.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -433.531185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.531185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.961040 (E_RNA)
where:
Base-Base interactions energy: -327.940
where: short stacking energy: -115.758
Base-Backbone interact. energy: 0.503
local terms energy: -111.524695
where:
bonds (distance) C4'-P energy: -23.332
bonds (distance) P-C4' energy: -23.489
flat angles C4'-P-C4' energy: -24.768
flat angles P-C4'-P energy: -14.342
tors. eta vs tors. theta energy: -25.593
Dist. restrs. and SS energy: 5.430 (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: 9
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -374.212462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.212462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.634490 (E_RNA)
where:
Base-Base interactions energy: -262.317
where: short stacking energy: -94.849
Base-Backbone interact. energy: 1.265
local terms energy: -119.583070
where:
bonds (distance) C4'-P energy: -25.329
bonds (distance) P-C4' energy: -28.136
flat angles C4'-P-C4' energy: -27.712
flat angles P-C4'-P energy: -14.430
tors. eta vs tors. theta energy: -23.975
Dist. restrs. and SS energy: 6.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -584.153047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.153047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.392092 (E_RNA)
where:
Base-Base interactions energy: -419.552
where: short stacking energy: -164.696
Base-Backbone interact. energy: -0.087
local terms energy: -164.753031
where:
bonds (distance) C4'-P energy: -29.414
bonds (distance) P-C4' energy: -34.092
flat angles C4'-P-C4' energy: -32.123
flat angles P-C4'-P energy: -22.451
tors. eta vs tors. theta energy: -46.674
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -499.402169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.402169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.632200 (E_RNA)
where:
Base-Base interactions energy: -359.965
where: short stacking energy: -140.818
Base-Backbone interact. energy: -0.788
local terms energy: -145.769406
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -30.378
flat angles C4'-P-C4' energy: -25.164
flat angles P-C4'-P energy: -21.265
tors. eta vs tors. theta energy: -41.980
Dist. restrs. and SS energy: 5.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -524.346169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.346169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.051611 (E_RNA)
where:
Base-Base interactions energy: -388.195
where: short stacking energy: -150.643
Base-Backbone interact. energy: 2.349
local terms energy: -140.204726
where:
bonds (distance) C4'-P energy: -28.429
bonds (distance) P-C4' energy: -30.234
flat angles C4'-P-C4' energy: -22.526
flat angles P-C4'-P energy: -22.301
tors. eta vs tors. theta energy: -36.715
Dist. restrs. and SS energy: 1.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -514.678410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.678410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.945504 (E_RNA)
where:
Base-Base interactions energy: -383.947
where: short stacking energy: -153.055
Base-Backbone interact. energy: -1.392
local terms energy: -132.605894
where:
bonds (distance) C4'-P energy: -18.217
bonds (distance) P-C4' energy: -29.711
flat angles C4'-P-C4' energy: -26.178
flat angles P-C4'-P energy: -20.783
tors. eta vs tors. theta energy: -37.718
Dist. restrs. and SS energy: 3.267 (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: 6
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -471.709064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.709064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.320483 (E_RNA)
where:
Base-Base interactions energy: -351.605
where: short stacking energy: -141.386
Base-Backbone interact. energy: 1.470
local terms energy: -131.216508
where:
bonds (distance) C4'-P energy: -24.769
bonds (distance) P-C4' energy: -20.256
flat angles C4'-P-C4' energy: -28.544
flat angles P-C4'-P energy: -19.015
tors. eta vs tors. theta energy: -38.632
Dist. restrs. and SS energy: 9.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -542.760879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.760879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.178621 (E_RNA)
where:
Base-Base interactions energy: -390.950
where: short stacking energy: -150.751
Base-Backbone interact. energy: -0.001
local terms energy: -152.227116
where:
bonds (distance) C4'-P energy: -29.307
bonds (distance) P-C4' energy: -23.885
flat angles C4'-P-C4' energy: -29.270
flat angles P-C4'-P energy: -25.630
tors. eta vs tors. theta energy: -44.135
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -482.048764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.048764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.994108 (E_RNA)
where:
Base-Base interactions energy: -353.556
where: short stacking energy: -133.823
Base-Backbone interact. energy: 0.112
local terms energy: -131.549617
where:
bonds (distance) C4'-P energy: -30.100
bonds (distance) P-C4' energy: -13.964
flat angles C4'-P-C4' energy: -24.956
flat angles P-C4'-P energy: -24.214
tors. eta vs tors. theta energy: -38.315
Dist. restrs. and SS energy: 2.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -432.905433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.905433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.896431 (E_RNA)
where:
Base-Base interactions energy: -328.397
where: short stacking energy: -123.711
Base-Backbone interact. energy: -0.653
local terms energy: -110.846498
where:
bonds (distance) C4'-P energy: -19.130
bonds (distance) P-C4' energy: -29.279
flat angles C4'-P-C4' energy: -18.704
flat angles P-C4'-P energy: -11.160
tors. eta vs tors. theta energy: -32.574
Dist. restrs. and SS energy: 6.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -452.410511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.410511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.765920 (E_RNA)
where:
Base-Base interactions energy: -337.484
where: short stacking energy: -128.140
Base-Backbone interact. energy: 0.987
local terms energy: -117.268520
where:
bonds (distance) C4'-P energy: -23.696
bonds (distance) P-C4' energy: -18.546
flat angles C4'-P-C4' energy: -26.875
flat angles P-C4'-P energy: -14.353
tors. eta vs tors. theta energy: -33.799
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -374.917782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.917782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.737375 (E_RNA)
where:
Base-Base interactions energy: -279.555
where: short stacking energy: -97.995
Base-Backbone interact. energy: -0.381
local terms energy: -100.800970
where:
bonds (distance) C4'-P energy: -20.726
bonds (distance) P-C4' energy: -21.375
flat angles C4'-P-C4' energy: -19.716
flat angles P-C4'-P energy: -17.155
tors. eta vs tors. theta energy: -21.829
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: 1, replica: 3
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -576.724506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.724506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.999812 (E_RNA)
where:
Base-Base interactions energy: -417.823
where: short stacking energy: -165.964
Base-Backbone interact. energy: -0.006
local terms energy: -159.170925
where:
bonds (distance) C4'-P energy: -26.263
bonds (distance) P-C4' energy: -29.136
flat angles C4'-P-C4' energy: -31.123
flat angles P-C4'-P energy: -23.314
tors. eta vs tors. theta energy: -49.335
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: 2
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -496.105967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.105967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.431138 (E_RNA)
where:
Base-Base interactions energy: -360.001
where: short stacking energy: -143.014
Base-Backbone interact. energy: -1.046
local terms energy: -140.212583
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -28.273
flat angles C4'-P-C4' energy: -26.380
flat angles P-C4'-P energy: -21.013
tors. eta vs tors. theta energy: -40.564
Dist. restrs. and SS energy: 4.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -533.544706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.544706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.746973 (E_RNA)
where:
Base-Base interactions energy: -379.485
where: short stacking energy: -144.733
Base-Backbone interact. energy: -1.503
local terms energy: -154.758699
where:
bonds (distance) C4'-P energy: -31.052
bonds (distance) P-C4' energy: -33.622
flat angles C4'-P-C4' energy: -31.219
flat angles P-C4'-P energy: -21.229
tors. eta vs tors. theta energy: -37.635
Dist. restrs. and SS energy: 2.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -496.613090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.613090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.448760 (E_RNA)
where:
Base-Base interactions energy: -359.245
where: short stacking energy: -139.828
Base-Backbone interact. energy: -0.093
local terms energy: -139.110387
where:
bonds (distance) C4'-P energy: -31.539
bonds (distance) P-C4' energy: -24.924
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -16.820
tors. eta vs tors. theta energy: -37.105
Dist. restrs. and SS energy: 1.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -550.996317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.996317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.255249 (E_RNA)
where:
Base-Base interactions energy: -396.694
where: short stacking energy: -153.997
Base-Backbone interact. energy: -0.018
local terms energy: -154.542620
where:
bonds (distance) C4'-P energy: -27.579
bonds (distance) P-C4' energy: -25.881
flat angles C4'-P-C4' energy: -27.732
flat angles P-C4'-P energy: -27.345
tors. eta vs tors. theta energy: -46.007
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: 6, replica: 6
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -462.550901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.550901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.136593 (E_RNA)
where:
Base-Base interactions energy: -332.864
where: short stacking energy: -125.836
Base-Backbone interact. energy: -1.042
local terms energy: -135.231272
where:
bonds (distance) C4'-P energy: -20.244
bonds (distance) P-C4' energy: -30.846
flat angles C4'-P-C4' energy: -27.973
flat angles P-C4'-P energy: -18.278
tors. eta vs tors. theta energy: -37.890
Dist. restrs. and SS energy: 6.586 (S_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: 32
Temperature: 1.200000
Total energy: -470.721845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.721845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.083634 (E_RNA)
where:
Base-Base interactions energy: -342.878
where: short stacking energy: -127.367
Base-Backbone interact. energy: 3.979
local terms energy: -133.184580
where:
bonds (distance) C4'-P energy: -21.959
bonds (distance) P-C4' energy: -28.754
flat angles C4'-P-C4' energy: -29.543
flat angles P-C4'-P energy: -17.551
tors. eta vs tors. theta energy: -35.376
Dist. restrs. and SS energy: 1.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -439.146343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.146343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.504716 (E_RNA)
where:
Base-Base interactions energy: -321.353
where: short stacking energy: -112.019
Base-Backbone interact. energy: -0.563
local terms energy: -120.588851
where:
bonds (distance) C4'-P energy: -24.684
bonds (distance) P-C4' energy: -18.166
flat angles C4'-P-C4' energy: -24.924
flat angles P-C4'-P energy: -18.181
tors. eta vs tors. theta energy: -34.633
Dist. restrs. and SS energy: 3.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -427.542098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.542098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.356458 (E_RNA)
where:
Base-Base interactions energy: -318.692
where: short stacking energy: -128.011
Base-Backbone interact. energy: 0.987
local terms energy: -117.650857
where:
bonds (distance) C4'-P energy: -21.073
bonds (distance) P-C4' energy: -17.485
flat angles C4'-P-C4' energy: -29.824
flat angles P-C4'-P energy: -15.112
tors. eta vs tors. theta energy: -34.157
Dist. restrs. and SS energy: 7.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -361.691166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.691166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.050859 (E_RNA)
where:
Base-Base interactions energy: -264.074
where: short stacking energy: -97.813
Base-Backbone interact. energy: -0.320
local terms energy: -103.656896
where:
bonds (distance) C4'-P energy: -21.504
bonds (distance) P-C4' energy: -24.944
flat angles C4'-P-C4' energy: -16.003
flat angles P-C4'-P energy: -18.203
tors. eta vs tors. theta energy: -23.003
Dist. restrs. and SS energy: 6.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -574.437178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.437178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.613832 (E_RNA)
where:
Base-Base interactions energy: -417.935
where: short stacking energy: -164.981
Base-Backbone interact. energy: -0.242
local terms energy: -156.436217
where:
bonds (distance) C4'-P energy: -25.457
bonds (distance) P-C4' energy: -30.328
flat angles C4'-P-C4' energy: -34.535
flat angles P-C4'-P energy: -20.105
tors. eta vs tors. theta energy: -46.010
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: 10
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -542.445246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.445246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.938334 (E_RNA)
where:
Base-Base interactions energy: -403.016
where: short stacking energy: -150.791
Base-Backbone interact. energy: -1.384
local terms energy: -138.538594
where:
bonds (distance) C4'-P energy: -26.302
bonds (distance) P-C4' energy: -23.705
flat angles C4'-P-C4' energy: -24.680
flat angles P-C4'-P energy: -23.141
tors. eta vs tors. theta energy: -40.710
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -509.321826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.321826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.117516 (E_RNA)
where:
Base-Base interactions energy: -366.653
where: short stacking energy: -141.850
Base-Backbone interact. energy: -0.585
local terms energy: -146.879486
where:
bonds (distance) C4'-P energy: -26.028
bonds (distance) P-C4' energy: -31.474
flat angles C4'-P-C4' energy: -28.402
flat angles P-C4'-P energy: -18.939
tors. eta vs tors. theta energy: -42.036
Dist. restrs. and SS energy: 4.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -564.947467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.947467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.159057 (E_RNA)
where:
Base-Base interactions energy: -419.213
where: short stacking energy: -167.805
Base-Backbone interact. energy: -0.095
local terms energy: -145.850831
where:
bonds (distance) C4'-P energy: -24.362
bonds (distance) P-C4' energy: -31.045
flat angles C4'-P-C4' energy: -27.586
flat angles P-C4'-P energy: -15.340
tors. eta vs tors. theta energy: -47.519
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: 5
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -500.098229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.098229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.743022 (E_RNA)
where:
Base-Base interactions energy: -364.776
where: short stacking energy: -144.265
Base-Backbone interact. energy: -0.727
local terms energy: -139.240630
where:
bonds (distance) C4'-P energy: -29.059
bonds (distance) P-C4' energy: -23.851
flat angles C4'-P-C4' energy: -22.457
flat angles P-C4'-P energy: -23.706
tors. eta vs tors. theta energy: -40.169
Dist. restrs. and SS energy: 4.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -492.227459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.227459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.416895 (E_RNA)
where:
Base-Base interactions energy: -367.641
where: short stacking energy: -135.564
Base-Backbone interact. energy: 6.439
local terms energy: -131.214606
where:
bonds (distance) C4'-P energy: -25.023
bonds (distance) P-C4' energy: -23.279
flat angles C4'-P-C4' energy: -29.118
flat angles P-C4'-P energy: -17.150
tors. eta vs tors. theta energy: -36.645
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -451.181537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.181537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.321272 (E_RNA)
where:
Base-Base interactions energy: -334.806
where: short stacking energy: -125.510
Base-Backbone interact. energy: -1.399
local terms energy: -123.404157
where:
bonds (distance) C4'-P energy: -27.115
bonds (distance) P-C4' energy: -21.224
flat angles C4'-P-C4' energy: -28.402
flat angles P-C4'-P energy: -11.946
tors. eta vs tors. theta energy: -34.717
Dist. restrs. and SS energy: 8.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -444.155563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.155563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.385323 (E_RNA)
where:
Base-Base interactions energy: -329.293
where: short stacking energy: -114.535
Base-Backbone interact. energy: 1.217
local terms energy: -118.308986
where:
bonds (distance) C4'-P energy: -20.629
bonds (distance) P-C4' energy: -25.685
flat angles C4'-P-C4' energy: -25.732
flat angles P-C4'-P energy: -17.709
tors. eta vs tors. theta energy: -28.554
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -435.253138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.253138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.107589 (E_RNA)
where:
Base-Base interactions energy: -321.553
where: short stacking energy: -127.567
Base-Backbone interact. energy: 0.991
local terms energy: -126.545772
where:
bonds (distance) C4'-P energy: -22.985
bonds (distance) P-C4' energy: -26.071
flat angles C4'-P-C4' energy: -20.495
flat angles P-C4'-P energy: -18.158
tors. eta vs tors. theta energy: -38.837
Dist. restrs. and SS energy: 11.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -354.432327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.432327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.711748 (E_RNA)
where:
Base-Base interactions energy: -263.243
where: short stacking energy: -88.921
Base-Backbone interact. energy: -1.296
local terms energy: -97.173078
where:
bonds (distance) C4'-P energy: -8.693
bonds (distance) P-C4' energy: -28.982
flat angles C4'-P-C4' energy: -24.285
flat angles P-C4'-P energy: -20.400
tors. eta vs tors. theta energy: -14.813
Dist. restrs. and SS energy: 7.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -581.378101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.378101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.587141 (E_RNA)
where:
Base-Base interactions energy: -418.362
where: short stacking energy: -162.849
Base-Backbone interact. energy: -0.488
local terms energy: -162.737454
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -29.711
flat angles C4'-P-C4' energy: -33.006
flat angles P-C4'-P energy: -23.217
tors. eta vs tors. theta energy: -50.949
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -530.557283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.557283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.973100 (E_RNA)
where:
Base-Base interactions energy: -394.165
where: short stacking energy: -149.199
Base-Backbone interact. energy: -0.384
local terms energy: -137.219409
where:
bonds (distance) C4'-P energy: -26.552
bonds (distance) P-C4' energy: -18.826
flat angles C4'-P-C4' energy: -31.449
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -37.518
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -564.049789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.049789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.284556 (E_RNA)
where:
Base-Base interactions energy: -411.206
where: short stacking energy: -156.876
Base-Backbone interact. energy: -0.061
local terms energy: -153.017865
where:
bonds (distance) C4'-P energy: -19.661
bonds (distance) P-C4' energy: -29.744
flat angles C4'-P-C4' energy: -31.667
flat angles P-C4'-P energy: -27.247
tors. eta vs tors. theta energy: -44.699
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: 2
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -506.277105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.277105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.904266 (E_RNA)
where:
Base-Base interactions energy: -370.654
where: short stacking energy: -146.298
Base-Backbone interact. energy: -0.282
local terms energy: -136.968646
where:
bonds (distance) C4'-P energy: -23.733
bonds (distance) P-C4' energy: -23.606
flat angles C4'-P-C4' energy: -28.479
flat angles P-C4'-P energy: -21.721
tors. eta vs tors. theta energy: -39.429
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -495.116852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.116852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.527849 (E_RNA)
where:
Base-Base interactions energy: -359.952
where: short stacking energy: -139.512
Base-Backbone interact. energy: -0.124
local terms energy: -137.452315
where:
bonds (distance) C4'-P energy: -28.288
bonds (distance) P-C4' energy: -31.493
flat angles C4'-P-C4' energy: -22.477
flat angles P-C4'-P energy: -16.591
tors. eta vs tors. theta energy: -38.603
Dist. restrs. and SS energy: 2.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -493.952000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.952000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.180596 (E_RNA)
where:
Base-Base interactions energy: -358.256
where: short stacking energy: -132.035
Base-Backbone interact. energy: -0.356
local terms energy: -136.568839
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -26.380
flat angles C4'-P-C4' energy: -26.349
flat angles P-C4'-P energy: -23.227
tors. eta vs tors. theta energy: -34.718
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -472.462026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.462026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.894487 (E_RNA)
where:
Base-Base interactions energy: -339.082
where: short stacking energy: -131.200
Base-Backbone interact. energy: -1.215
local terms energy: -135.597116
where:
bonds (distance) C4'-P energy: -24.458
bonds (distance) P-C4' energy: -27.368
flat angles C4'-P-C4' energy: -24.543
flat angles P-C4'-P energy: -21.544
tors. eta vs tors. theta energy: -37.684
Dist. restrs. and SS energy: 3.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -455.193223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.193223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.296210 (E_RNA)
where:
Base-Base interactions energy: -322.660
where: short stacking energy: -121.268
Base-Backbone interact. energy: -0.101
local terms energy: -137.535594
where:
bonds (distance) C4'-P energy: -31.828
bonds (distance) P-C4' energy: -26.929
flat angles C4'-P-C4' energy: -24.678
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -34.285
Dist. restrs. and SS energy: 5.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -441.055957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.055957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.155841 (E_RNA)
where:
Base-Base interactions energy: -327.445
where: short stacking energy: -127.340
Base-Backbone interact. energy: -0.414
local terms energy: -121.296026
where:
bonds (distance) C4'-P energy: -21.517
bonds (distance) P-C4' energy: -24.231
flat angles C4'-P-C4' energy: -24.778
flat angles P-C4'-P energy: -14.562
tors. eta vs tors. theta energy: -36.208
Dist. restrs. and SS energy: 8.100 (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: 9
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -355.753635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.753635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.780966 (E_RNA)
where:
Base-Base interactions energy: -268.869
where: short stacking energy: -102.620
Base-Backbone interact. energy: 3.249
local terms energy: -102.161134
where:
bonds (distance) C4'-P energy: -21.742
bonds (distance) P-C4' energy: -25.382
flat angles C4'-P-C4' energy: -19.572
flat angles P-C4'-P energy: -12.813
tors. eta vs tors. theta energy: -22.652
Dist. restrs. and SS energy: 12.027 (S_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: 35
Temperature: 0.900000
Total energy: -588.431665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.431665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.512049 (E_RNA)
where:
Base-Base interactions energy: -424.462
where: short stacking energy: -166.568
Base-Backbone interact. energy: -0.011
local terms energy: -164.039654
where:
bonds (distance) C4'-P energy: -27.974
bonds (distance) P-C4' energy: -29.253
flat angles C4'-P-C4' energy: -32.211
flat angles P-C4'-P energy: -23.865
tors. eta vs tors. theta energy: -50.737
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -582.337887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.337887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.408005 (E_RNA)
where:
Base-Base interactions energy: -427.920
where: short stacking energy: -167.343
Base-Backbone interact. energy: -0.196
local terms energy: -154.292251
where:
bonds (distance) C4'-P energy: -26.074
bonds (distance) P-C4' energy: -27.368
flat angles C4'-P-C4' energy: -33.477
flat angles P-C4'-P energy: -18.960
tors. eta vs tors. theta energy: -48.413
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: 10
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -531.081614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.081614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.251654 (E_RNA)
where:
Base-Base interactions energy: -392.209
where: short stacking energy: -149.723
Base-Backbone interact. energy: -0.194
local terms energy: -141.849364
where:
bonds (distance) C4'-P energy: -24.123
bonds (distance) P-C4' energy: -32.229
flat angles C4'-P-C4' energy: -30.521
flat angles P-C4'-P energy: -17.826
tors. eta vs tors. theta energy: -37.151
Dist. restrs. and SS energy: 3.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -503.645534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.645534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.645172 (E_RNA)
where:
Base-Base interactions energy: -374.680
where: short stacking energy: -143.065
Base-Backbone interact. energy: 0.056
local terms energy: -132.021221
where:
bonds (distance) C4'-P energy: -26.009
bonds (distance) P-C4' energy: -23.882
flat angles C4'-P-C4' energy: -22.824
flat angles P-C4'-P energy: -19.452
tors. eta vs tors. theta energy: -39.855
Dist. restrs. and SS energy: 3.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -497.940544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.940544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.289579 (E_RNA)
where:
Base-Base interactions energy: -358.848
where: short stacking energy: -137.556
Base-Backbone interact. energy: -0.150
local terms energy: -140.292135
where:
bonds (distance) C4'-P energy: -24.495
bonds (distance) P-C4' energy: -30.730
flat angles C4'-P-C4' energy: -26.062
flat angles P-C4'-P energy: -19.233
tors. eta vs tors. theta energy: -39.772
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -498.332079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.332079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.640300 (E_RNA)
where:
Base-Base interactions energy: -367.568
where: short stacking energy: -139.437
Base-Backbone interact. energy: 0.751
local terms energy: -131.823174
where:
bonds (distance) C4'-P energy: -25.212
bonds (distance) P-C4' energy: -22.150
flat angles C4'-P-C4' energy: -29.419
flat angles P-C4'-P energy: -15.644
tors. eta vs tors. theta energy: -39.398
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: 1
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -432.239117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.239117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.980881 (E_RNA)
where:
Base-Base interactions energy: -321.755
where: short stacking energy: -110.709
Base-Backbone interact. energy: -0.365
local terms energy: -110.860833
where:
bonds (distance) C4'-P energy: -24.372
bonds (distance) P-C4' energy: -24.535
flat angles C4'-P-C4' energy: -21.791
flat angles P-C4'-P energy: -13.242
tors. eta vs tors. theta energy: -26.921
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: 8
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -468.968394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.968394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.517113 (E_RNA)
where:
Base-Base interactions energy: -346.026
where: short stacking energy: -139.140
Base-Backbone interact. energy: 0.176
local terms energy: -133.666634
where:
bonds (distance) C4'-P energy: -16.320
bonds (distance) P-C4' energy: -29.115
flat angles C4'-P-C4' energy: -28.326
flat angles P-C4'-P energy: -19.447
tors. eta vs tors. theta energy: -40.459
Dist. restrs. and SS energy: 10.549 (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: 6
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -449.802715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.802715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.371880 (E_RNA)
where:
Base-Base interactions energy: -330.063
where: short stacking energy: -122.401
Base-Backbone interact. energy: 0.373
local terms energy: -124.681252
where:
bonds (distance) C4'-P energy: -19.062
bonds (distance) P-C4' energy: -29.470
flat angles C4'-P-C4' energy: -29.331
flat angles P-C4'-P energy: -17.702
tors. eta vs tors. theta energy: -29.117
Dist. restrs. and SS energy: 4.569 (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: 9
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -373.504554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.504554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.777185 (E_RNA)
where:
Base-Base interactions energy: -267.107
where: short stacking energy: -107.718
Base-Backbone interact. energy: -0.448
local terms energy: -112.222340
where:
bonds (distance) C4'-P energy: -27.281
bonds (distance) P-C4' energy: -17.472
flat angles C4'-P-C4' energy: -21.485
flat angles P-C4'-P energy: -20.916
tors. eta vs tors. theta energy: -25.068
Dist. restrs. and SS energy: 6.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -577.516436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.516436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.565258 (E_RNA)
where:
Base-Base interactions energy: -414.324
where: short stacking energy: -168.219
Base-Backbone interact. energy: -0.007
local terms energy: -163.234045
where:
bonds (distance) C4'-P energy: -25.649
bonds (distance) P-C4' energy: -33.520
flat angles C4'-P-C4' energy: -31.897
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -49.199
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: 7
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -576.541792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.541792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.753018 (E_RNA)
where:
Base-Base interactions energy: -429.558
where: short stacking energy: -166.555
Base-Backbone interact. energy: -0.045
local terms energy: -147.150150
where:
bonds (distance) C4'-P energy: -21.065
bonds (distance) P-C4' energy: -26.570
flat angles C4'-P-C4' energy: -28.695
flat angles P-C4'-P energy: -22.760
tors. eta vs tors. theta energy: -48.060
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -531.658096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.658096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.792381 (E_RNA)
where:
Base-Base interactions energy: -390.101
where: short stacking energy: -146.883
Base-Backbone interact. energy: -0.074
local terms energy: -143.754804
where:
bonds (distance) C4'-P energy: -27.700
bonds (distance) P-C4' energy: -28.423
flat angles C4'-P-C4' energy: -30.611
flat angles P-C4'-P energy: -20.676
tors. eta vs tors. theta energy: -36.345
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -505.235470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.235470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.085977 (E_RNA)
where:
Base-Base interactions energy: -359.351
where: short stacking energy: -139.001
Base-Backbone interact. energy: -0.397
local terms energy: -148.338463
where:
bonds (distance) C4'-P energy: -27.206
bonds (distance) P-C4' energy: -32.690
flat angles C4'-P-C4' energy: -23.926
flat angles P-C4'-P energy: -25.875
tors. eta vs tors. theta energy: -38.642
Dist. restrs. and SS energy: 2.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -506.015027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.015027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.016770 (E_RNA)
where:
Base-Base interactions energy: -367.828
where: short stacking energy: -139.901
Base-Backbone interact. energy: 0.763
local terms energy: -139.951383
where:
bonds (distance) C4'-P energy: -25.866
bonds (distance) P-C4' energy: -27.442
flat angles C4'-P-C4' energy: -26.573
flat angles P-C4'-P energy: -20.375
tors. eta vs tors. theta energy: -39.695
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: 6, replica: 5
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -482.025200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.025200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.112237 (E_RNA)
where:
Base-Base interactions energy: -336.400
where: short stacking energy: -135.018
Base-Backbone interact. energy: -1.071
local terms energy: -150.641163
where:
bonds (distance) C4'-P energy: -29.625
bonds (distance) P-C4' energy: -30.216
flat angles C4'-P-C4' energy: -26.943
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -39.902
Dist. restrs. and SS energy: 6.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -451.684599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.684599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.488908 (E_RNA)
where:
Base-Base interactions energy: -324.331
where: short stacking energy: -129.006
Base-Backbone interact. energy: -0.208
local terms energy: -137.948980
where:
bonds (distance) C4'-P energy: -24.356
bonds (distance) P-C4' energy: -26.670
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -14.110
tors. eta vs tors. theta energy: -42.022
Dist. restrs. and SS energy: 10.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -435.112655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.112655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.531189 (E_RNA)
where:
Base-Base interactions energy: -321.380
where: short stacking energy: -113.455
Base-Backbone interact. energy: -1.031
local terms energy: -114.119643
where:
bonds (distance) C4'-P energy: -26.085
bonds (distance) P-C4' energy: -13.413
flat angles C4'-P-C4' energy: -29.395
flat angles P-C4'-P energy: -15.354
tors. eta vs tors. theta energy: -29.874
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -458.331066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.331066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.239415 (E_RNA)
where:
Base-Base interactions energy: -335.927
where: short stacking energy: -125.998
Base-Backbone interact. energy: -0.063
local terms energy: -124.250374
where:
bonds (distance) C4'-P energy: -20.328
bonds (distance) P-C4' energy: -24.535
flat angles C4'-P-C4' energy: -27.507
flat angles P-C4'-P energy: -18.075
tors. eta vs tors. theta energy: -33.805
Dist. restrs. and SS energy: 1.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -369.419698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.419698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.405220 (E_RNA)
where:
Base-Base interactions energy: -271.313
where: short stacking energy: -97.425
Base-Backbone interact. energy: 1.144
local terms energy: -104.235844
where:
bonds (distance) C4'-P energy: -21.753
bonds (distance) P-C4' energy: -24.453
flat angles C4'-P-C4' energy: -22.580
flat angles P-C4'-P energy: -13.168
tors. eta vs tors. theta energy: -22.283
Dist. restrs. and SS energy: 4.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -586.823929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.823929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.108914 (E_RNA)
where:
Base-Base interactions energy: -423.653
where: short stacking energy: -167.274
Base-Backbone interact. energy: -0.002
local terms energy: -163.453742
where:
bonds (distance) C4'-P energy: -27.460
bonds (distance) P-C4' energy: -31.322
flat angles C4'-P-C4' energy: -30.996
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -50.153
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: 37
Temperature: 0.950000
Total energy: -568.865742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.865742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.070738 (E_RNA)
where:
Base-Base interactions energy: -421.751
where: short stacking energy: -168.508
Base-Backbone interact. energy: -0.001
local terms energy: -147.318926
where:
bonds (distance) C4'-P energy: -24.415
bonds (distance) P-C4' energy: -22.857
flat angles C4'-P-C4' energy: -30.162
flat angles P-C4'-P energy: -22.184
tors. eta vs tors. theta energy: -47.701
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: 37
Temperature: 1.000000
Total energy: -517.842863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.842863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.426570 (E_RNA)
where:
Base-Base interactions energy: -386.105
where: short stacking energy: -151.199
Base-Backbone interact. energy: 2.196
local terms energy: -135.516771
where:
bonds (distance) C4'-P energy: -21.836
bonds (distance) P-C4' energy: -24.727
flat angles C4'-P-C4' energy: -32.454
flat angles P-C4'-P energy: -17.557
tors. eta vs tors. theta energy: -38.943
Dist. restrs. and SS energy: 1.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -509.854865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.854865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.141000 (E_RNA)
where:
Base-Base interactions energy: -368.098
where: short stacking energy: -140.525
Base-Backbone interact. energy: -0.805
local terms energy: -142.238093
where:
bonds (distance) C4'-P energy: -23.306
bonds (distance) P-C4' energy: -28.984
flat angles C4'-P-C4' energy: -31.406
flat angles P-C4'-P energy: -18.957
tors. eta vs tors. theta energy: -39.585
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -499.633781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.633781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.987163 (E_RNA)
where:
Base-Base interactions energy: -367.539
where: short stacking energy: -142.645
Base-Backbone interact. energy: 0.253
local terms energy: -132.701432
where:
bonds (distance) C4'-P energy: -19.675
bonds (distance) P-C4' energy: -21.702
flat angles C4'-P-C4' energy: -31.713
flat angles P-C4'-P energy: -21.284
tors. eta vs tors. theta energy: -38.327
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -485.414941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.414941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.502378 (E_RNA)
where:
Base-Base interactions energy: -360.810
where: short stacking energy: -136.448
Base-Backbone interact. energy: -0.314
local terms energy: -126.378835
where:
bonds (distance) C4'-P energy: -22.805
bonds (distance) P-C4' energy: -24.699
flat angles C4'-P-C4' energy: -24.109
flat angles P-C4'-P energy: -17.758
tors. eta vs tors. theta energy: -37.009
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -450.586831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.586831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.442902 (E_RNA)
where:
Base-Base interactions energy: -331.098
where: short stacking energy: -118.581
Base-Backbone interact. energy: -1.104
local terms energy: -125.240668
where:
bonds (distance) C4'-P energy: -26.859
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -19.226
flat angles P-C4'-P energy: -17.236
tors. eta vs tors. theta energy: -32.508
Dist. restrs. and SS energy: 6.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -441.603230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.603230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.785098 (E_RNA)
where:
Base-Base interactions energy: -319.451
where: short stacking energy: -120.960
Base-Backbone interact. energy: -0.077
local terms energy: -124.257610
where:
bonds (distance) C4'-P energy: -18.678
bonds (distance) P-C4' energy: -28.037
flat angles C4'-P-C4' energy: -25.629
flat angles P-C4'-P energy: -17.624
tors. eta vs tors. theta energy: -34.290
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -451.921155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.921155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.295098 (E_RNA)
where:
Base-Base interactions energy: -333.657
where: short stacking energy: -129.119
Base-Backbone interact. energy: 2.064
local terms energy: -124.701831
where:
bonds (distance) C4'-P energy: -29.651
bonds (distance) P-C4' energy: -14.298
flat angles C4'-P-C4' energy: -32.901
flat angles P-C4'-P energy: -11.617
tors. eta vs tors. theta energy: -36.235
Dist. restrs. and SS energy: 4.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -378.118966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.118966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.706612 (E_RNA)
where:
Base-Base interactions energy: -275.654
where: short stacking energy: -107.078
Base-Backbone interact. energy: -0.082
local terms energy: -108.970987
where:
bonds (distance) C4'-P energy: -24.933
bonds (distance) P-C4' energy: -21.957
flat angles C4'-P-C4' energy: -24.925
flat angles P-C4'-P energy: -16.640
tors. eta vs tors. theta energy: -20.516
Dist. restrs. and SS energy: 6.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -583.891880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.891880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.266713 (E_RNA)
where:
Base-Base interactions energy: -426.298
where: short stacking energy: -166.399
Base-Backbone interact. energy: -0.001
local terms energy: -157.968437
where:
bonds (distance) C4'-P energy: -22.833
bonds (distance) P-C4' energy: -26.962
flat angles C4'-P-C4' energy: -34.929
flat angles P-C4'-P energy: -21.759
tors. eta vs tors. theta energy: -51.486
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -586.338240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.338240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.857669 (E_RNA)
where:
Base-Base interactions energy: -421.017
where: short stacking energy: -173.508
Base-Backbone interact. energy: -0.010
local terms energy: -165.830748
where:
bonds (distance) C4'-P energy: -28.384
bonds (distance) P-C4' energy: -28.076
flat angles C4'-P-C4' energy: -32.571
flat angles P-C4'-P energy: -25.892
tors. eta vs tors. theta energy: -50.907
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: 3, replica: 10
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -521.025462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.025462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.546975 (E_RNA)
where:
Base-Base interactions energy: -382.206
where: short stacking energy: -150.934
Base-Backbone interact. energy: -0.065
local terms energy: -140.275710
where:
bonds (distance) C4'-P energy: -26.532
bonds (distance) P-C4' energy: -28.580
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -17.470
tors. eta vs tors. theta energy: -38.820
Dist. restrs. and SS energy: 1.522 (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: 2
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -500.954524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.954524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.838068 (E_RNA)
where:
Base-Base interactions energy: -368.927
where: short stacking energy: -146.827
Base-Backbone interact. energy: -0.099
local terms energy: -134.375557
where:
bonds (distance) C4'-P energy: -25.394
bonds (distance) P-C4' energy: -27.173
flat angles C4'-P-C4' energy: -29.226
flat angles P-C4'-P energy: -15.668
tors. eta vs tors. theta energy: -36.915
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -484.593135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.593135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.629967 (E_RNA)
where:
Base-Base interactions energy: -350.941
where: short stacking energy: -136.771
Base-Backbone interact. energy: 0.925
local terms energy: -136.613740
where:
bonds (distance) C4'-P energy: -26.438
bonds (distance) P-C4' energy: -25.673
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -19.693
tors. eta vs tors. theta energy: -35.426
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -467.414387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.414387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.864046 (E_RNA)
where:
Base-Base interactions energy: -326.361
where: short stacking energy: -120.052
Base-Backbone interact. energy: -0.748
local terms energy: -141.755182
where:
bonds (distance) C4'-P energy: -30.815
bonds (distance) P-C4' energy: -29.606
flat angles C4'-P-C4' energy: -30.129
flat angles P-C4'-P energy: -18.213
tors. eta vs tors. theta energy: -32.992
Dist. restrs. and SS energy: 1.450 (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: 8
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -436.983837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.983837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.279895 (E_RNA)
where:
Base-Base interactions energy: -319.982
where: short stacking energy: -126.015
Base-Backbone interact. energy: -1.255
local terms energy: -120.042287
where:
bonds (distance) C4'-P energy: -22.969
bonds (distance) P-C4' energy: -23.396
flat angles C4'-P-C4' energy: -23.108
flat angles P-C4'-P energy: -19.423
tors. eta vs tors. theta energy: -31.146
Dist. restrs. and SS energy: 4.296 (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: 1
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -432.549933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.549933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.099214 (E_RNA)
where:
Base-Base interactions energy: -319.368
where: short stacking energy: -116.909
Base-Backbone interact. energy: 2.261
local terms energy: -118.992568
where:
bonds (distance) C4'-P energy: -26.948
bonds (distance) P-C4' energy: -26.951
flat angles C4'-P-C4' energy: -21.384
flat angles P-C4'-P energy: -14.822
tors. eta vs tors. theta energy: -28.888
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: 9, replica: 9
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -371.064711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.064711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.896765 (E_RNA)
where:
Base-Base interactions energy: -282.697
where: short stacking energy: -99.310
Base-Backbone interact. energy: -0.102
local terms energy: -92.097946
where:
bonds (distance) C4'-P energy: -19.521
bonds (distance) P-C4' energy: -22.151
flat angles C4'-P-C4' energy: -23.411
flat angles P-C4'-P energy: -10.008
tors. eta vs tors. theta energy: -17.007
Dist. restrs. and SS energy: 3.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -434.779883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.779883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.597324 (E_RNA)
where:
Base-Base interactions energy: -324.467
where: short stacking energy: -119.452
Base-Backbone interact. energy: 0.932
local terms energy: -114.650778
where:
bonds (distance) C4'-P energy: -25.288
bonds (distance) P-C4' energy: -26.430
flat angles C4'-P-C4' energy: -16.378
flat angles P-C4'-P energy: -15.740
tors. eta vs tors. theta energy: -30.814
Dist. restrs. and SS energy: 2.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -577.790325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.790325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.910340 (E_RNA)
where:
Base-Base interactions energy: -423.026
where: short stacking energy: -167.182
Base-Backbone interact. energy: -0.002
local terms energy: -154.882269
where:
bonds (distance) C4'-P energy: -27.588
bonds (distance) P-C4' energy: -26.872
flat angles C4'-P-C4' energy: -32.368
flat angles P-C4'-P energy: -21.516
tors. eta vs tors. theta energy: -46.539
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -579.523174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.523174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.976513 (E_RNA)
where:
Base-Base interactions energy: -422.954
where: short stacking energy: -170.094
Base-Backbone interact. energy: -0.002
local terms energy: -157.020043
where:
bonds (distance) C4'-P energy: -23.013
bonds (distance) P-C4' energy: -28.005
flat angles C4'-P-C4' energy: -34.367
flat angles P-C4'-P energy: -21.253
tors. eta vs tors. theta energy: -50.381
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: 3, replica: 10
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -522.450865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.450865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.006302 (E_RNA)
where:
Base-Base interactions energy: -393.280
where: short stacking energy: -148.928
Base-Backbone interact. energy: -0.005
local terms energy: -130.645323
where:
bonds (distance) C4'-P energy: -19.305
bonds (distance) P-C4' energy: -23.533
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -16.337
tors. eta vs tors. theta energy: -40.695
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -507.720493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.720493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.782989 (E_RNA)
where:
Base-Base interactions energy: -376.541
where: short stacking energy: -139.217
Base-Backbone interact. energy: -0.662
local terms energy: -131.579765
where:
bonds (distance) C4'-P energy: -19.994
bonds (distance) P-C4' energy: -28.368
flat angles C4'-P-C4' energy: -21.340
flat angles P-C4'-P energy: -22.253
tors. eta vs tors. theta energy: -39.625
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: 5, replica: 4
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -500.865553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.865553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.192621 (E_RNA)
where:
Base-Base interactions energy: -369.166
where: short stacking energy: -142.753
Base-Backbone interact. energy: 1.369
local terms energy: -133.407980
where:
bonds (distance) C4'-P energy: -29.977
bonds (distance) P-C4' energy: -23.297
flat angles C4'-P-C4' energy: -27.245
flat angles P-C4'-P energy: -19.832
tors. eta vs tors. theta energy: -33.057
Dist. restrs. and SS energy: 0.327 (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: 5
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -487.914995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.914995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.358635 (E_RNA)
where:
Base-Base interactions energy: -353.066
where: short stacking energy: -138.103
Base-Backbone interact. energy: -0.653
local terms energy: -137.638744
where:
bonds (distance) C4'-P energy: -29.062
bonds (distance) P-C4' energy: -23.001
flat angles C4'-P-C4' energy: -26.400
flat angles P-C4'-P energy: -16.844
tors. eta vs tors. theta energy: -42.332
Dist. restrs. and SS energy: 3.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -433.392359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.392359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.800060 (E_RNA)
where:
Base-Base interactions energy: -310.943
where: short stacking energy: -113.746
Base-Backbone interact. energy: -1.142
local terms energy: -128.715272
where:
bonds (distance) C4'-P energy: -21.684
bonds (distance) P-C4' energy: -26.501
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -18.284
tors. eta vs tors. theta energy: -31.778
Dist. restrs. and SS energy: 7.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -434.965295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.965295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.876340 (E_RNA)
where:
Base-Base interactions energy: -325.576
where: short stacking energy: -117.461
Base-Backbone interact. energy: -0.270
local terms energy: -112.030441
where:
bonds (distance) C4'-P energy: -18.284
bonds (distance) P-C4' energy: -22.527
flat angles C4'-P-C4' energy: -22.732
flat angles P-C4'-P energy: -18.701
tors. eta vs tors. theta energy: -29.787
Dist. restrs. and SS energy: 2.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -348.399944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.399944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.534223 (E_RNA)
where:
Base-Base interactions energy: -245.584
where: short stacking energy: -93.693
Base-Backbone interact. energy: 2.756
local terms energy: -114.706090
where:
bonds (distance) C4'-P energy: -24.571
bonds (distance) P-C4' energy: -30.413
flat angles C4'-P-C4' energy: -24.273
flat angles P-C4'-P energy: -16.251
tors. eta vs tors. theta energy: -19.198
Dist. restrs. and SS energy: 9.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -460.432806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.432806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.304493 (E_RNA)
where:
Base-Base interactions energy: -337.609
where: short stacking energy: -133.582
Base-Backbone interact. energy: 2.497
local terms energy: -128.192616
where:
bonds (distance) C4'-P energy: -23.113
bonds (distance) P-C4' energy: -26.697
flat angles C4'-P-C4' energy: -25.932
flat angles P-C4'-P energy: -17.842
tors. eta vs tors. theta energy: -34.609
Dist. restrs. and SS energy: 2.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -582.466083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.466083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.803683 (E_RNA)
where:
Base-Base interactions energy: -428.563
where: short stacking energy: -168.628
Base-Backbone interact. energy: -0.007
local terms energy: -154.233452
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -25.962
flat angles C4'-P-C4' energy: -28.422
flat angles P-C4'-P energy: -25.060
tors. eta vs tors. theta energy: -48.662
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: 7
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -577.591347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.591347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.843350 (E_RNA)
where:
Base-Base interactions energy: -413.371
where: short stacking energy: -169.095
Base-Backbone interact. energy: -0.006
local terms energy: -164.848403
where:
bonds (distance) C4'-P energy: -28.910
bonds (distance) P-C4' energy: -31.455
flat angles C4'-P-C4' energy: -32.789
flat angles P-C4'-P energy: -23.808
tors. eta vs tors. theta energy: -47.887
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -506.404335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.404335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.090829 (E_RNA)
where:
Base-Base interactions energy: -359.570
where: short stacking energy: -134.674
Base-Backbone interact. energy: -0.175
local terms energy: -148.346022
where:
bonds (distance) C4'-P energy: -30.759
bonds (distance) P-C4' energy: -28.260
flat angles C4'-P-C4' energy: -29.762
flat angles P-C4'-P energy: -20.581
tors. eta vs tors. theta energy: -38.984
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -510.571076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.571076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.248965 (E_RNA)
where:
Base-Base interactions energy: -384.147
where: short stacking energy: -136.845
Base-Backbone interact. energy: -0.030
local terms energy: -128.184213
where:
bonds (distance) C4'-P energy: -21.155
bonds (distance) P-C4' energy: -22.161
flat angles C4'-P-C4' energy: -30.925
flat angles P-C4'-P energy: -15.492
tors. eta vs tors. theta energy: -38.452
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -513.132349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.132349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.754415 (E_RNA)
where:
Base-Base interactions energy: -384.462
where: short stacking energy: -143.988
Base-Backbone interact. energy: 0.081
local terms energy: -129.373826
where:
bonds (distance) C4'-P energy: -22.899
bonds (distance) P-C4' energy: -19.636
flat angles C4'-P-C4' energy: -25.056
flat angles P-C4'-P energy: -24.277
tors. eta vs tors. theta energy: -37.507
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: 6, replica: 4
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -493.083787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.083787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.796456 (E_RNA)
where:
Base-Base interactions energy: -354.758
where: short stacking energy: -132.651
Base-Backbone interact. energy: -0.885
local terms energy: -140.153757
where:
bonds (distance) C4'-P energy: -23.735
bonds (distance) P-C4' energy: -28.799
flat angles C4'-P-C4' energy: -31.283
flat angles P-C4'-P energy: -18.809
tors. eta vs tors. theta energy: -37.528
Dist. restrs. and SS energy: 2.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -469.352320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.352320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.478251 (E_RNA)
where:
Base-Base interactions energy: -339.732
where: short stacking energy: -133.060
Base-Backbone interact. energy: 1.942
local terms energy: -133.687836
where:
bonds (distance) C4'-P energy: -23.469
bonds (distance) P-C4' energy: -23.148
flat angles C4'-P-C4' energy: -31.731
flat angles P-C4'-P energy: -19.923
tors. eta vs tors. theta energy: -35.417
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -433.103982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.103982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.472642 (E_RNA)
where:
Base-Base interactions energy: -311.110
where: short stacking energy: -116.365
Base-Backbone interact. energy: -0.856
local terms energy: -131.506442
where:
bonds (distance) C4'-P energy: -25.511
bonds (distance) P-C4' energy: -31.829
flat angles C4'-P-C4' energy: -18.313
flat angles P-C4'-P energy: -19.550
tors. eta vs tors. theta energy: -36.303
Dist. restrs. and SS energy: 10.369 (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: 6
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -473.950249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.950249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.458957 (E_RNA)
where:
Base-Base interactions energy: -343.936
where: short stacking energy: -133.674
Base-Backbone interact. energy: -0.609
local terms energy: -131.913897
where:
bonds (distance) C4'-P energy: -23.307
bonds (distance) P-C4' energy: -25.573
flat angles C4'-P-C4' energy: -29.894
flat angles P-C4'-P energy: -18.769
tors. eta vs tors. theta energy: -34.372
Dist. restrs. and SS energy: 2.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -364.010630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.010630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.951994 (E_RNA)
where:
Base-Base interactions energy: -275.061
where: short stacking energy: -101.689
Base-Backbone interact. energy: -0.223
local terms energy: -94.668104
where:
bonds (distance) C4'-P energy: -26.471
bonds (distance) P-C4' energy: -16.186
flat angles C4'-P-C4' energy: -17.895
flat angles P-C4'-P energy: -13.259
tors. eta vs tors. theta energy: -20.856
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: 1, replica: 3
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -583.962768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.962768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.090377 (E_RNA)
where:
Base-Base interactions energy: -419.724
where: short stacking energy: -163.952
Base-Backbone interact. energy: -0.009
local terms energy: -164.357410
where:
bonds (distance) C4'-P energy: -27.225
bonds (distance) P-C4' energy: -32.274
flat angles C4'-P-C4' energy: -30.853
flat angles P-C4'-P energy: -24.328
tors. eta vs tors. theta energy: -49.678
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: 7
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -582.222095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.222095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.524831 (E_RNA)
where:
Base-Base interactions energy: -418.796
where: short stacking energy: -169.154
Base-Backbone interact. energy: -0.001
local terms energy: -163.727839
where:
bonds (distance) C4'-P energy: -26.687
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -33.352
flat angles P-C4'-P energy: -24.981
tors. eta vs tors. theta energy: -51.966
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -514.479876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.479876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.463201 (E_RNA)
where:
Base-Base interactions energy: -375.650
where: short stacking energy: -137.786
Base-Backbone interact. energy: -0.200
local terms energy: -139.613540
where:
bonds (distance) C4'-P energy: -29.568
bonds (distance) P-C4' energy: -26.863
flat angles C4'-P-C4' energy: -24.275
flat angles P-C4'-P energy: -20.123
tors. eta vs tors. theta energy: -38.784
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -504.680004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.680004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.526759 (E_RNA)
where:
Base-Base interactions energy: -373.651
where: short stacking energy: -140.799
Base-Backbone interact. energy: 1.701
local terms energy: -133.576785
where:
bonds (distance) C4'-P energy: -21.859
bonds (distance) P-C4' energy: -27.132
flat angles C4'-P-C4' energy: -28.174
flat angles P-C4'-P energy: -20.371
tors. eta vs tors. theta energy: -36.041
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -508.991367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.991367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.719153 (E_RNA)
where:
Base-Base interactions energy: -370.784
where: short stacking energy: -132.840
Base-Backbone interact. energy: 1.664
local terms energy: -140.598823
where:
bonds (distance) C4'-P energy: -24.067
bonds (distance) P-C4' energy: -25.940
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -22.292
tors. eta vs tors. theta energy: -36.204
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -492.850477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.850477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.690416 (E_RNA)
where:
Base-Base interactions energy: -357.684
where: short stacking energy: -133.394
Base-Backbone interact. energy: -0.530
local terms energy: -135.476964
where:
bonds (distance) C4'-P energy: -24.488
bonds (distance) P-C4' energy: -24.655
flat angles C4'-P-C4' energy: -28.929
flat angles P-C4'-P energy: -19.623
tors. eta vs tors. theta energy: -37.782
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -467.664726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.664726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.888815 (E_RNA)
where:
Base-Base interactions energy: -353.565
where: short stacking energy: -131.797
Base-Backbone interact. energy: 0.163
local terms energy: -115.487102
where:
bonds (distance) C4'-P energy: -23.581
bonds (distance) P-C4' energy: -17.044
flat angles C4'-P-C4' energy: -26.486
flat angles P-C4'-P energy: -13.597
tors. eta vs tors. theta energy: -34.780
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -486.124789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.124789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.786675 (E_RNA)
where:
Base-Base interactions energy: -360.010
where: short stacking energy: -129.673
Base-Backbone interact. energy: 1.574
local terms energy: -129.350684
where:
bonds (distance) C4'-P energy: -18.017
bonds (distance) P-C4' energy: -29.404
flat angles C4'-P-C4' energy: -23.140
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -36.821
Dist. restrs. and SS energy: 1.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -442.400372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.400372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.493105 (E_RNA)
where:
Base-Base interactions energy: -318.900
where: short stacking energy: -126.182
Base-Backbone interact. energy: -0.792
local terms energy: -131.801577
where:
bonds (distance) C4'-P energy: -22.344
bonds (distance) P-C4' energy: -17.838
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -22.878
tors. eta vs tors. theta energy: -39.942
Dist. restrs. and SS energy: 9.093 (S_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: 41
Temperature: 1.350000
Total energy: -370.168342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.168342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.151772 (E_RNA)
where:
Base-Base interactions energy: -262.921
where: short stacking energy: -109.621
Base-Backbone interact. energy: -0.721
local terms energy: -115.509384
where:
bonds (distance) C4'-P energy: -20.725
bonds (distance) P-C4' energy: -24.450
flat angles C4'-P-C4' energy: -30.201
flat angles P-C4'-P energy: -16.555
tors. eta vs tors. theta energy: -23.578
Dist. restrs. and SS energy: 8.983 (S_DIST_RNA)
chem. 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: -584.081178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.081178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.211994 (E_RNA)
where:
Base-Base interactions energy: -418.319
where: short stacking energy: -162.430
Base-Backbone interact. energy: -0.047
local terms energy: -165.845288
where:
bonds (distance) C4'-P energy: -30.048
bonds (distance) P-C4' energy: -34.884
flat angles C4'-P-C4' energy: -28.571
flat angles P-C4'-P energy: -23.636
tors. eta vs tors. theta energy: -48.706
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: 3
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -576.786102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.786102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.931113 (E_RNA)
where:
Base-Base interactions energy: -429.586
where: short stacking energy: -168.412
Base-Backbone interact. energy: -0.291
local terms energy: -147.054565
where:
bonds (distance) C4'-P energy: -22.481
bonds (distance) P-C4' energy: -27.126
flat angles C4'-P-C4' energy: -31.321
flat angles P-C4'-P energy: -19.751
tors. eta vs tors. theta energy: -46.376
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: 2
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -530.660269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.660269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.595555 (E_RNA)
where:
Base-Base interactions energy: -387.131
where: short stacking energy: -144.781
Base-Backbone interact. energy: 0.685
local terms energy: -145.653045
where:
bonds (distance) C4'-P energy: -24.966
bonds (distance) P-C4' energy: -34.210
flat angles C4'-P-C4' energy: -31.403
flat angles P-C4'-P energy: -17.037
tors. eta vs tors. theta energy: -38.037
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -514.561823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.561823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.049789 (E_RNA)
where:
Base-Base interactions energy: -378.346
where: short stacking energy: -148.904
Base-Backbone interact. energy: -0.083
local terms energy: -139.091140
where:
bonds (distance) C4'-P energy: -25.031
bonds (distance) P-C4' energy: -25.535
flat angles C4'-P-C4' energy: -30.948
flat angles P-C4'-P energy: -17.313
tors. eta vs tors. theta energy: -40.265
Dist. restrs. and SS energy: 2.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -517.682746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.682746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.681054 (E_RNA)
where:
Base-Base interactions energy: -380.702
where: short stacking energy: -148.810
Base-Backbone interact. energy: -0.182
local terms energy: -138.797214
where:
bonds (distance) C4'-P energy: -21.892
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -24.695
flat angles P-C4'-P energy: -22.127
tors. eta vs tors. theta energy: -40.672
Dist. restrs. and SS energy: 1.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -490.110455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.110455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.722357 (E_RNA)
where:
Base-Base interactions energy: -365.704
where: short stacking energy: -142.157
Base-Backbone interact. energy: 1.767
local terms energy: -129.785710
where:
bonds (distance) C4'-P energy: -24.532
bonds (distance) P-C4' energy: -23.477
flat angles C4'-P-C4' energy: -25.379
flat angles P-C4'-P energy: -19.937
tors. eta vs tors. theta energy: -36.461
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: 7, replica: 6
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -485.094978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.094978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.965923 (E_RNA)
where:
Base-Base interactions energy: -367.981
where: short stacking energy: -145.527
Base-Backbone interact. energy: 2.881
local terms energy: -120.865598
where:
bonds (distance) C4'-P energy: -23.587
bonds (distance) P-C4' energy: -20.421
flat angles C4'-P-C4' energy: -27.677
flat angles P-C4'-P energy: -14.148
tors. eta vs tors. theta energy: -35.032
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: 1
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -463.193196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.193196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.352635 (E_RNA)
where:
Base-Base interactions energy: -346.047
where: short stacking energy: -123.500
Base-Backbone interact. energy: -0.194
local terms energy: -120.111968
where:
bonds (distance) C4'-P energy: -16.458
bonds (distance) P-C4' energy: -27.301
flat angles C4'-P-C4' energy: -24.698
flat angles P-C4'-P energy: -16.519
tors. eta vs tors. theta energy: -35.136
Dist. restrs. and SS energy: 3.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -368.084890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.084890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.192065 (E_RNA)
where:
Base-Base interactions energy: -265.542
where: short stacking energy: -96.051
Base-Backbone interact. energy: 0.203
local terms energy: -107.852940
where:
bonds (distance) C4'-P energy: -24.267
bonds (distance) P-C4' energy: -26.016
flat angles C4'-P-C4' energy: -18.542
flat angles P-C4'-P energy: -17.648
tors. eta vs tors. theta energy: -21.380
Dist. restrs. and SS energy: 5.107 (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: 8
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -416.058623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.058623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.677761 (E_RNA)
where:
Base-Base interactions energy: -324.462
where: short stacking energy: -119.950
Base-Backbone interact. energy: -1.139
local terms energy: -99.076956
where:
bonds (distance) C4'-P energy: -22.928
bonds (distance) P-C4' energy: -24.200
flat angles C4'-P-C4' energy: -17.336
flat angles P-C4'-P energy: -6.556
tors. eta vs tors. theta energy: -28.056
Dist. restrs. and SS energy: 8.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -577.590048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.590048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.632253 (E_RNA)
where:
Base-Base interactions energy: -425.038
where: short stacking energy: -163.933
Base-Backbone interact. energy: -0.337
local terms energy: -152.256842
where:
bonds (distance) C4'-P energy: -29.499
bonds (distance) P-C4' energy: -27.733
flat angles C4'-P-C4' energy: -30.067
flat angles P-C4'-P energy: -17.968
tors. eta vs tors. theta energy: -46.990
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: 2
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -524.818244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.818244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.335504 (E_RNA)
where:
Base-Base interactions energy: -384.090
where: short stacking energy: -143.416
Base-Backbone interact. energy: -0.053
local terms energy: -143.192479
where:
bonds (distance) C4'-P energy: -25.640
bonds (distance) P-C4' energy: -29.589
flat angles C4'-P-C4' energy: -28.257
flat angles P-C4'-P energy: -22.172
tors. eta vs tors. theta energy: -37.534
Dist. restrs. and SS energy: 2.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -563.609103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.609103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.395907 (E_RNA)
where:
Base-Base interactions energy: -410.150
where: short stacking energy: -158.680
Base-Backbone interact. energy: -0.007
local terms energy: -154.239636
where:
bonds (distance) C4'-P energy: -27.192
bonds (distance) P-C4' energy: -30.944
flat angles C4'-P-C4' energy: -29.275
flat angles P-C4'-P energy: -20.536
tors. eta vs tors. theta energy: -46.294
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -507.945537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.945537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.410446 (E_RNA)
where:
Base-Base interactions energy: -373.668
where: short stacking energy: -146.388
Base-Backbone interact. energy: -0.179
local terms energy: -135.563787
where:
bonds (distance) C4'-P energy: -20.103
bonds (distance) P-C4' energy: -23.575
flat angles C4'-P-C4' energy: -29.027
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -40.225
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: 5, replica: 10
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -506.950633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.950633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.511029 (E_RNA)
where:
Base-Base interactions energy: -372.217
where: short stacking energy: -141.427
Base-Backbone interact. energy: 0.097
local terms energy: -137.390359
where:
bonds (distance) C4'-P energy: -24.426
bonds (distance) P-C4' energy: -25.139
flat angles C4'-P-C4' energy: -34.759
flat angles P-C4'-P energy: -15.002
tors. eta vs tors. theta energy: -38.064
Dist. restrs. and SS energy: 2.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -498.401563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.401563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.774948 (E_RNA)
where:
Base-Base interactions energy: -365.044
where: short stacking energy: -134.429
Base-Backbone interact. energy: 0.564
local terms energy: -135.294626
where:
bonds (distance) C4'-P energy: -22.115
bonds (distance) P-C4' energy: -25.012
flat angles C4'-P-C4' energy: -31.862
flat angles P-C4'-P energy: -21.428
tors. eta vs tors. theta energy: -34.878
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -476.703305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.703305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.956160 (E_RNA)
where:
Base-Base interactions energy: -353.769
where: short stacking energy: -134.844
Base-Backbone interact. energy: 0.498
local terms energy: -125.684629
where:
bonds (distance) C4'-P energy: -26.981
bonds (distance) P-C4' energy: -19.554
flat angles C4'-P-C4' energy: -29.983
flat angles P-C4'-P energy: -16.144
tors. eta vs tors. theta energy: -33.022
Dist. restrs. and SS energy: 2.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -449.078317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.078317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.691165 (E_RNA)
where:
Base-Base interactions energy: -326.823
where: short stacking energy: -119.057
Base-Backbone interact. energy: -0.735
local terms energy: -123.133180
where:
bonds (distance) C4'-P energy: -24.212
bonds (distance) P-C4' energy: -26.292
flat angles C4'-P-C4' energy: -24.310
flat angles P-C4'-P energy: -18.964
tors. eta vs tors. theta energy: -29.355
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -373.966265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.966265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.083360 (E_RNA)
where:
Base-Base interactions energy: -282.793
where: short stacking energy: -108.766
Base-Backbone interact. energy: 2.008
local terms energy: -97.298283
where:
bonds (distance) C4'-P energy: -22.525
bonds (distance) P-C4' energy: -24.985
flat angles C4'-P-C4' energy: -18.142
flat angles P-C4'-P energy: -11.408
tors. eta vs tors. theta energy: -20.238
Dist. restrs. and SS energy: 4.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -393.783550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.783550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.280713 (E_RNA)
where:
Base-Base interactions energy: -289.680
where: short stacking energy: -109.603
Base-Backbone interact. energy: -0.136
local terms energy: -117.464523
where:
bonds (distance) C4'-P energy: -22.939
bonds (distance) P-C4' energy: -22.389
flat angles C4'-P-C4' energy: -27.464
flat angles P-C4'-P energy: -17.025
tors. eta vs tors. theta energy: -27.647
Dist. restrs. and SS energy: 13.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -593.368700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.368700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.508270 (E_RNA)
where:
Base-Base interactions energy: -424.065
where: short stacking energy: -168.315
Base-Backbone interact. energy: -0.019
local terms energy: -169.607493
where:
bonds (distance) C4'-P energy: -27.912
bonds (distance) P-C4' energy: -29.493
flat angles C4'-P-C4' energy: -35.290
flat angles P-C4'-P energy: -25.828
tors. eta vs tors. theta energy: -51.084
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -534.046880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.046880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.330309 (E_RNA)
where:
Base-Base interactions energy: -391.779
where: short stacking energy: -142.295
Base-Backbone interact. energy: -0.068
local terms energy: -143.976174
where:
bonds (distance) C4'-P energy: -27.970
bonds (distance) P-C4' energy: -29.003
flat angles C4'-P-C4' energy: -27.908
flat angles P-C4'-P energy: -19.439
tors. eta vs tors. theta energy: -39.656
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -551.415060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.415060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.634811 (E_RNA)
where:
Base-Base interactions energy: -403.864
where: short stacking energy: -154.751
Base-Backbone interact. energy: -0.006
local terms energy: -147.765520
where:
bonds (distance) C4'-P energy: -21.547
bonds (distance) P-C4' energy: -28.739
flat angles C4'-P-C4' energy: -31.044
flat angles P-C4'-P energy: -23.553
tors. eta vs tors. theta energy: -42.882
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: 5
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -513.251905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.251905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.881771 (E_RNA)
where:
Base-Base interactions energy: -383.930
where: short stacking energy: -139.439
Base-Backbone interact. energy: -0.027
local terms energy: -129.925228
where:
bonds (distance) C4'-P energy: -21.091
bonds (distance) P-C4' energy: -25.464
flat angles C4'-P-C4' energy: -32.123
flat angles P-C4'-P energy: -16.372
tors. eta vs tors. theta energy: -34.876
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -514.671964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.671964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.484804 (E_RNA)
where:
Base-Base interactions energy: -377.776
where: short stacking energy: -143.373
Base-Backbone interact. energy: -0.177
local terms energy: -139.532374
where:
bonds (distance) C4'-P energy: -23.560
bonds (distance) P-C4' energy: -26.515
flat angles C4'-P-C4' energy: -30.991
flat angles P-C4'-P energy: -20.972
tors. eta vs tors. theta energy: -37.495
Dist. restrs. and SS energy: 2.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -496.604305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.604305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.115463 (E_RNA)
where:
Base-Base interactions energy: -372.999
where: short stacking energy: -139.830
Base-Backbone interact. energy: -0.152
local terms energy: -126.965030
where:
bonds (distance) C4'-P energy: -27.428
bonds (distance) P-C4' energy: -23.751
flat angles C4'-P-C4' energy: -24.723
flat angles P-C4'-P energy: -13.179
tors. eta vs tors. theta energy: -37.884
Dist. restrs. and SS energy: 3.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -467.454116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.454116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.195791 (E_RNA)
where:
Base-Base interactions energy: -347.179
where: short stacking energy: -127.758
Base-Backbone interact. energy: -0.095
local terms energy: -121.921485
where:
bonds (distance) C4'-P energy: -22.807
bonds (distance) P-C4' energy: -24.857
flat angles C4'-P-C4' energy: -26.277
flat angles P-C4'-P energy: -13.821
tors. eta vs tors. theta energy: -34.160
Dist. restrs. and SS energy: 1.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -481.893261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.893261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.904519 (E_RNA)
where:
Base-Base interactions energy: -364.104
where: short stacking energy: -136.558
Base-Backbone interact. energy: 2.397
local terms energy: -121.198212
where:
bonds (distance) C4'-P energy: -21.311
bonds (distance) P-C4' energy: -19.397
flat angles C4'-P-C4' energy: -26.167
flat angles P-C4'-P energy: -17.974
tors. eta vs tors. theta energy: -36.349
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -410.447662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.447662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.744429 (E_RNA)
where:
Base-Base interactions energy: -302.350
where: short stacking energy: -101.078
Base-Backbone interact. energy: -0.942
local terms energy: -112.452212
where:
bonds (distance) C4'-P energy: -22.915
bonds (distance) P-C4' energy: -19.437
flat angles C4'-P-C4' energy: -26.202
flat angles P-C4'-P energy: -15.151
tors. eta vs tors. theta energy: -28.747
Dist. restrs. and SS energy: 5.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -339.622168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.622168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.959068 (E_RNA)
where:
Base-Base interactions energy: -237.587
where: short stacking energy: -88.986
Base-Backbone interact. energy: 1.512
local terms energy: -113.883409
where:
bonds (distance) C4'-P energy: -26.004
bonds (distance) P-C4' energy: -29.326
flat angles C4'-P-C4' energy: -23.938
flat angles P-C4'-P energy: -12.098
tors. eta vs tors. theta energy: -22.518
Dist. restrs. and SS energy: 10.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -588.541080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.541080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.649561 (E_RNA)
where:
Base-Base interactions energy: -425.073
where: short stacking energy: -174.486
Base-Backbone interact. energy: -0.021
local terms energy: -163.555492
where:
bonds (distance) C4'-P energy: -26.124
bonds (distance) P-C4' energy: -29.452
flat angles C4'-P-C4' energy: -31.720
flat angles P-C4'-P energy: -26.596
tors. eta vs tors. theta energy: -49.663
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: 45
Temperature: 0.950000
Total energy: -564.799789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.799789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.416662 (E_RNA)
where:
Base-Base interactions energy: -408.792
where: short stacking energy: -162.663
Base-Backbone interact. energy: -0.164
local terms energy: -156.459970
where:
bonds (distance) C4'-P energy: -24.717
bonds (distance) P-C4' energy: -30.345
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -24.978
tors. eta vs tors. theta energy: -45.643
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: 3, replica: 2
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -533.152644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.152644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.443438 (E_RNA)
where:
Base-Base interactions energy: -394.943
where: short stacking energy: -147.461
Base-Backbone interact. energy: -0.861
local terms energy: -138.359444
where:
bonds (distance) C4'-P energy: -24.782
bonds (distance) P-C4' energy: -27.166
flat angles C4'-P-C4' energy: -26.935
flat angles P-C4'-P energy: -22.735
tors. eta vs tors. theta energy: -36.742
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -515.183294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.183294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.857451 (E_RNA)
where:
Base-Base interactions energy: -378.313
where: short stacking energy: -141.506
Base-Backbone interact. energy: -0.899
local terms energy: -139.645726
where:
bonds (distance) C4'-P energy: -26.473
bonds (distance) P-C4' energy: -19.536
flat angles C4'-P-C4' energy: -32.261
flat angles P-C4'-P energy: -18.327
tors. eta vs tors. theta energy: -43.048
Dist. restrs. and SS energy: 3.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -508.386767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.386767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.306055 (E_RNA)
where:
Base-Base interactions energy: -372.875
where: short stacking energy: -139.127
Base-Backbone interact. energy: -1.198
local terms energy: -137.233248
where:
bonds (distance) C4'-P energy: -27.151
bonds (distance) P-C4' energy: -30.488
flat angles C4'-P-C4' energy: -28.415
flat angles P-C4'-P energy: -15.742
tors. eta vs tors. theta energy: -35.438
Dist. restrs. and SS energy: 2.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -471.051962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.051962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.198102 (E_RNA)
where:
Base-Base interactions energy: -343.332
where: short stacking energy: -128.031
Base-Backbone interact. energy: -0.065
local terms energy: -130.801345
where:
bonds (distance) C4'-P energy: -24.126
bonds (distance) P-C4' energy: -31.495
flat angles C4'-P-C4' energy: -27.658
flat angles P-C4'-P energy: -16.470
tors. eta vs tors. theta energy: -31.052
Dist. restrs. and SS energy: 3.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -478.627691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.627691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.905803 (E_RNA)
where:
Base-Base interactions energy: -356.925
where: short stacking energy: -137.478
Base-Backbone interact. energy: 0.026
local terms energy: -124.006632
where:
bonds (distance) C4'-P energy: -23.087
bonds (distance) P-C4' energy: -22.725
flat angles C4'-P-C4' energy: -24.127
flat angles P-C4'-P energy: -14.934
tors. eta vs tors. theta energy: -39.133
Dist. restrs. and SS energy: 2.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -460.420822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.420822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.318334 (E_RNA)
where:
Base-Base interactions energy: -334.464
where: short stacking energy: -124.017
Base-Backbone interact. energy: 0.227
local terms energy: -127.081208
where:
bonds (distance) C4'-P energy: -16.647
bonds (distance) P-C4' energy: -30.473
flat angles C4'-P-C4' energy: -23.290
flat angles P-C4'-P energy: -24.834
tors. eta vs tors. theta energy: -31.837
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -392.601148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.601148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.278947 (E_RNA)
where:
Base-Base interactions energy: -292.447
where: short stacking energy: -112.541
Base-Backbone interact. energy: 0.624
local terms energy: -109.456175
where:
bonds (distance) C4'-P energy: -19.271
bonds (distance) P-C4' energy: -17.660
flat angles C4'-P-C4' energy: -21.584
flat angles P-C4'-P energy: -19.364
tors. eta vs tors. theta energy: -31.577
Dist. restrs. and SS energy: 8.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -304.004016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.004016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.320515 (E_RNA)
where:
Base-Base interactions energy: -234.753
where: short stacking energy: -78.622
Base-Backbone interact. energy: -0.231
local terms energy: -78.336076
where:
bonds (distance) C4'-P energy: -17.459
bonds (distance) P-C4' energy: -15.395
flat angles C4'-P-C4' energy: -18.693
flat angles P-C4'-P energy: -14.171
tors. eta vs tors. theta energy: -12.618
Dist. restrs. and SS energy: 9.316 (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: 3
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -585.298454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.298454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.415675 (E_RNA)
where:
Base-Base interactions energy: -423.047
where: short stacking energy: -166.238
Base-Backbone interact. energy: -0.003
local terms energy: -162.365240
where:
bonds (distance) C4'-P energy: -29.438
bonds (distance) P-C4' energy: -25.515
flat angles C4'-P-C4' energy: -33.379
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -49.653
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: 46
Temperature: 0.950000
Total energy: -583.819395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.819395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.045912 (E_RNA)
where:
Base-Base interactions energy: -425.282
where: short stacking energy: -170.642
Base-Backbone interact. energy: -0.005
local terms energy: -158.758957
where:
bonds (distance) C4'-P energy: -24.030
bonds (distance) P-C4' energy: -28.129
flat angles C4'-P-C4' energy: -33.159
flat angles P-C4'-P energy: -22.978
tors. eta vs tors. theta energy: -50.462
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: 46
Temperature: 1.000000
Total energy: -511.791397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.791397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.407393 (E_RNA)
where:
Base-Base interactions energy: -375.729
where: short stacking energy: -141.916
Base-Backbone interact. energy: -0.604
local terms energy: -136.073765
where:
bonds (distance) C4'-P energy: -31.224
bonds (distance) P-C4' energy: -24.569
flat angles C4'-P-C4' energy: -24.371
flat angles P-C4'-P energy: -18.028
tors. eta vs tors. theta energy: -37.882
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: 4, replica: 4
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -499.460747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.460747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.468890 (E_RNA)
where:
Base-Base interactions energy: -367.017
where: short stacking energy: -132.362
Base-Backbone interact. energy: -0.329
local terms energy: -136.123322
where:
bonds (distance) C4'-P energy: -23.266
bonds (distance) P-C4' energy: -25.089
flat angles C4'-P-C4' energy: -25.970
flat angles P-C4'-P energy: -23.691
tors. eta vs tors. theta energy: -38.107
Dist. restrs. and SS energy: 4.008 (S_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: 46
Temperature: 1.100000
Total energy: -514.104453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.104453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.730116 (E_RNA)
where:
Base-Base interactions energy: -384.341
where: short stacking energy: -146.268
Base-Backbone interact. energy: -0.936
local terms energy: -130.453470
where:
bonds (distance) C4'-P energy: -21.963
bonds (distance) P-C4' energy: -24.167
flat angles C4'-P-C4' energy: -26.859
flat angles P-C4'-P energy: -16.789
tors. eta vs tors. theta energy: -40.676
Dist. restrs. and SS energy: 1.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -457.925632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.925632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.462118 (E_RNA)
where:
Base-Base interactions energy: -335.855
where: short stacking energy: -127.200
Base-Backbone interact. energy: 1.246
local terms energy: -127.853110
where:
bonds (distance) C4'-P energy: -27.459
bonds (distance) P-C4' energy: -23.847
flat angles C4'-P-C4' energy: -25.909
flat angles P-C4'-P energy: -19.730
tors. eta vs tors. theta energy: -30.908
Dist. restrs. and SS energy: 4.536 (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: 10
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -499.745592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.745592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.302719 (E_RNA)
where:
Base-Base interactions energy: -380.850
where: short stacking energy: -149.304
Base-Backbone interact. energy: 0.696
local terms energy: -121.148238
where:
bonds (distance) C4'-P energy: -23.667
bonds (distance) P-C4' energy: -11.169
flat angles C4'-P-C4' energy: -25.829
flat angles P-C4'-P energy: -22.798
tors. eta vs tors. theta energy: -37.686
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -464.731846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.731846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.100301 (E_RNA)
where:
Base-Base interactions energy: -348.262
where: short stacking energy: -131.948
Base-Backbone interact. energy: 5.509
local terms energy: -124.348087
where:
bonds (distance) C4'-P energy: -25.594
bonds (distance) P-C4' energy: -22.197
flat angles C4'-P-C4' energy: -23.517
flat angles P-C4'-P energy: -19.320
tors. eta vs tors. theta energy: -33.720
Dist. restrs. and SS energy: 2.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -413.731513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.731513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.752529 (E_RNA)
where:
Base-Base interactions energy: -313.129
where: short stacking energy: -119.711
Base-Backbone interact. energy: -0.584
local terms energy: -109.039706
where:
bonds (distance) C4'-P energy: -10.787
bonds (distance) P-C4' energy: -27.487
flat angles C4'-P-C4' energy: -22.914
flat angles P-C4'-P energy: -15.396
tors. eta vs tors. theta energy: -32.456
Dist. restrs. and SS energy: 9.021 (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: 9
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -302.785334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.785334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.401823 (E_RNA)
where:
Base-Base interactions energy: -214.276
where: short stacking energy: -75.662
Base-Backbone interact. energy: -0.664
local terms energy: -97.462382
where:
bonds (distance) C4'-P energy: -5.158
bonds (distance) P-C4' energy: -29.601
flat angles C4'-P-C4' energy: -25.509
flat angles P-C4'-P energy: -17.436
tors. eta vs tors. theta energy: -19.759
Dist. restrs. and SS energy: 9.616 (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: 3
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -581.308177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.308177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.902136 (E_RNA)
where:
Base-Base interactions energy: -424.312
where: short stacking energy: -173.258
Base-Backbone interact. energy: -0.179
local terms energy: -157.410515
where:
bonds (distance) C4'-P energy: -27.215
bonds (distance) P-C4' energy: -26.431
flat angles C4'-P-C4' energy: -30.817
flat angles P-C4'-P energy: -22.981
tors. eta vs tors. theta energy: -49.966
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: 2, replica: 7
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -577.545440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.545440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.069263 (E_RNA)
where:
Base-Base interactions energy: -425.422
where: short stacking energy: -168.376
Base-Backbone interact. energy: -0.004
local terms energy: -152.643266
where:
bonds (distance) C4'-P energy: -26.564
bonds (distance) P-C4' energy: -25.298
flat angles C4'-P-C4' energy: -30.492
flat angles P-C4'-P energy: -20.995
tors. eta vs tors. theta energy: -49.294
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -513.616124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.616124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.861493 (E_RNA)
where:
Base-Base interactions energy: -385.269
where: short stacking energy: -150.840
Base-Backbone interact. energy: 0.808
local terms energy: -130.400563
where:
bonds (distance) C4'-P energy: -18.159
bonds (distance) P-C4' energy: -21.038
flat angles C4'-P-C4' energy: -33.899
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -36.307
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: 4, replica: 4
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -513.284481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.284481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.386709 (E_RNA)
where:
Base-Base interactions energy: -368.305
where: short stacking energy: -138.236
Base-Backbone interact. energy: 0.412
local terms energy: -148.493630
where:
bonds (distance) C4'-P energy: -26.873
bonds (distance) P-C4' energy: -28.105
flat angles C4'-P-C4' energy: -29.110
flat angles P-C4'-P energy: -24.270
tors. eta vs tors. theta energy: -40.136
Dist. restrs. and SS energy: 3.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -514.511622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.511622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.461231 (E_RNA)
where:
Base-Base interactions energy: -367.119
where: short stacking energy: -145.185
Base-Backbone interact. energy: -0.106
local terms energy: -149.237080
where:
bonds (distance) C4'-P energy: -27.949
bonds (distance) P-C4' energy: -26.605
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -23.167
tors. eta vs tors. theta energy: -42.913
Dist. restrs. and SS energy: 1.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -467.485452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.485452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.553594 (E_RNA)
where:
Base-Base interactions energy: -342.925
where: short stacking energy: -137.275
Base-Backbone interact. energy: -1.189
local terms energy: -127.439416
where:
bonds (distance) C4'-P energy: -23.233
bonds (distance) P-C4' energy: -23.558
flat angles C4'-P-C4' energy: -28.009
flat angles P-C4'-P energy: -20.239
tors. eta vs tors. theta energy: -32.402
Dist. restrs. and SS energy: 4.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -486.811213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.811213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.473846 (E_RNA)
where:
Base-Base interactions energy: -363.694
where: short stacking energy: -135.372
Base-Backbone interact. energy: -0.164
local terms energy: -124.765994
where:
bonds (distance) C4'-P energy: -22.402
bonds (distance) P-C4' energy: -19.893
flat angles C4'-P-C4' energy: -26.439
flat angles P-C4'-P energy: -18.307
tors. eta vs tors. theta energy: -37.725
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -436.023291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.023291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.130334 (E_RNA)
where:
Base-Base interactions energy: -316.250
where: short stacking energy: -118.368
Base-Backbone interact. energy: -2.432
local terms energy: -128.447641
where:
bonds (distance) C4'-P energy: -27.936
bonds (distance) P-C4' energy: -33.615
flat angles C4'-P-C4' energy: -25.468
flat angles P-C4'-P energy: -10.922
tors. eta vs tors. theta energy: -30.505
Dist. restrs. and SS energy: 11.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -465.163291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.163291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.768661 (E_RNA)
where:
Base-Base interactions energy: -344.096
where: short stacking energy: -133.500
Base-Backbone interact. energy: 3.312
local terms energy: -126.984780
where:
bonds (distance) C4'-P energy: -15.729
bonds (distance) P-C4' energy: -28.681
flat angles C4'-P-C4' energy: -30.818
flat angles P-C4'-P energy: -19.654
tors. eta vs tors. theta energy: -32.103
Dist. restrs. and SS energy: 2.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -328.818938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.818938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.344691 (E_RNA)
where:
Base-Base interactions energy: -237.933
where: short stacking energy: -84.128
Base-Backbone interact. energy: -0.315
local terms energy: -103.097114
where:
bonds (distance) C4'-P energy: -25.249
bonds (distance) P-C4' energy: -22.603
flat angles C4'-P-C4' energy: -19.231
flat angles P-C4'-P energy: -20.962
tors. eta vs tors. theta energy: -15.052
Dist. restrs. and SS energy: 12.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -580.708865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.708865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.885600 (E_RNA)
where:
Base-Base interactions energy: -416.149
where: short stacking energy: -164.187
Base-Backbone interact. energy: -0.122
local terms energy: -165.614283
where:
bonds (distance) C4'-P energy: -28.250
bonds (distance) P-C4' energy: -33.190
flat angles C4'-P-C4' energy: -29.784
flat angles P-C4'-P energy: -25.460
tors. eta vs tors. theta energy: -48.930
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -588.127963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.127963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.197679 (E_RNA)
where:
Base-Base interactions energy: -423.718
where: short stacking energy: -168.161
Base-Backbone interact. energy: -0.471
local terms energy: -164.008847
where:
bonds (distance) C4'-P energy: -27.998
bonds (distance) P-C4' energy: -31.067
flat angles C4'-P-C4' energy: -30.951
flat angles P-C4'-P energy: -26.300
tors. eta vs tors. theta energy: -47.693
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: 2
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -513.394996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.394996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.587854 (E_RNA)
where:
Base-Base interactions energy: -388.561
where: short stacking energy: -149.060
Base-Backbone interact. energy: 1.491
local terms energy: -127.517884
where:
bonds (distance) C4'-P energy: -24.277
bonds (distance) P-C4' energy: -21.426
flat angles C4'-P-C4' energy: -25.561
flat angles P-C4'-P energy: -18.740
tors. eta vs tors. theta energy: -37.513
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -513.862684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.862684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.582258 (E_RNA)
where:
Base-Base interactions energy: -371.152
where: short stacking energy: -142.220
Base-Backbone interact. energy: 1.295
local terms energy: -144.725504
where:
bonds (distance) C4'-P energy: -22.172
bonds (distance) P-C4' energy: -28.929
flat angles C4'-P-C4' energy: -30.505
flat angles P-C4'-P energy: -24.908
tors. eta vs tors. theta energy: -38.212
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -522.157522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.157522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.791957 (E_RNA)
where:
Base-Base interactions energy: -379.837
where: short stacking energy: -144.060
Base-Backbone interact. energy: 1.503
local terms energy: -145.457681
where:
bonds (distance) C4'-P energy: -22.247
bonds (distance) P-C4' energy: -31.257
flat angles C4'-P-C4' energy: -30.764
flat angles P-C4'-P energy: -21.076
tors. eta vs tors. theta energy: -40.114
Dist. restrs. and SS energy: 1.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -479.643959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.643959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.786898 (E_RNA)
where:
Base-Base interactions energy: -352.510
where: short stacking energy: -127.437
Base-Backbone interact. energy: -1.341
local terms energy: -127.936053
where:
bonds (distance) C4'-P energy: -23.171
bonds (distance) P-C4' energy: -20.562
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -18.472
tors. eta vs tors. theta energy: -33.593
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -444.673754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.673754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.871531 (E_RNA)
where:
Base-Base interactions energy: -324.042
where: short stacking energy: -120.225
Base-Backbone interact. energy: -0.963
local terms energy: -124.866254
where:
bonds (distance) C4'-P energy: -24.811
bonds (distance) P-C4' energy: -27.821
flat angles C4'-P-C4' energy: -25.944
flat angles P-C4'-P energy: -16.148
tors. eta vs tors. theta energy: -30.142
Dist. restrs. and SS energy: 5.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -480.718056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.718056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.216837 (E_RNA)
where:
Base-Base interactions energy: -349.618
where: short stacking energy: -126.349
Base-Backbone interact. energy: -0.496
local terms energy: -136.103048
where:
bonds (distance) C4'-P energy: -23.930
bonds (distance) P-C4' energy: -29.322
flat angles C4'-P-C4' energy: -26.671
flat angles P-C4'-P energy: -17.396
tors. eta vs tors. theta energy: -38.785
Dist. restrs. and SS energy: 5.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -446.107660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.107660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.260017 (E_RNA)
where:
Base-Base interactions energy: -338.931
where: short stacking energy: -128.942
Base-Backbone interact. energy: -0.430
local terms energy: -111.898660
where:
bonds (distance) C4'-P energy: -12.250
bonds (distance) P-C4' energy: -24.369
flat angles C4'-P-C4' energy: -21.788
flat angles P-C4'-P energy: -22.199
tors. eta vs tors. theta energy: -31.292
Dist. restrs. and SS energy: 5.152 (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: 48
Temperature: 1.350000
Total energy: -387.694068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.694068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.668216 (E_RNA)
where:
Base-Base interactions energy: -274.975
where: short stacking energy: -93.653
Base-Backbone interact. energy: -1.241
local terms energy: -114.452268
where:
bonds (distance) C4'-P energy: -26.313
bonds (distance) P-C4' energy: -19.514
flat angles C4'-P-C4' energy: -29.658
flat angles P-C4'-P energy: -13.297
tors. eta vs tors. theta energy: -25.671
Dist. restrs. and SS energy: 2.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -585.794971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.794971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.916040 (E_RNA)
where:
Base-Base interactions energy: -421.800
where: short stacking energy: -164.141
Base-Backbone interact. energy: -0.000
local terms energy: -164.115664
where:
bonds (distance) C4'-P energy: -30.168
bonds (distance) P-C4' energy: -29.283
flat angles C4'-P-C4' energy: -29.248
flat angles P-C4'-P energy: -26.267
tors. eta vs tors. theta energy: -49.149
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -579.686975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.686975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.785625 (E_RNA)
where:
Base-Base interactions energy: -426.208
where: short stacking energy: -168.820
Base-Backbone interact. energy: -0.001
local terms energy: -153.576533
where:
bonds (distance) C4'-P energy: -19.770
bonds (distance) P-C4' energy: -31.201
flat angles C4'-P-C4' energy: -33.285
flat angles P-C4'-P energy: -20.440
tors. eta vs tors. theta energy: -48.881
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: 2
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -524.568982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.568982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.977084 (E_RNA)
where:
Base-Base interactions energy: -383.459
where: short stacking energy: -145.995
Base-Backbone interact. energy: -0.288
local terms energy: -144.230339
where:
bonds (distance) C4'-P energy: -28.192
bonds (distance) P-C4' energy: -24.774
flat angles C4'-P-C4' energy: -30.896
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -38.270
Dist. restrs. and SS energy: 3.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -527.565435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.565435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.175004 (E_RNA)
where:
Base-Base interactions energy: -384.046
where: short stacking energy: -149.311
Base-Backbone interact. energy: -0.369
local terms energy: -143.759956
where:
bonds (distance) C4'-P energy: -26.587
bonds (distance) P-C4' energy: -28.150
flat angles C4'-P-C4' energy: -33.177
flat angles P-C4'-P energy: -16.696
tors. eta vs tors. theta energy: -39.149
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: 5
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -503.916986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.916986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.636083 (E_RNA)
where:
Base-Base interactions energy: -371.196
where: short stacking energy: -136.544
Base-Backbone interact. energy: -1.271
local terms energy: -134.168726
where:
bonds (distance) C4'-P energy: -25.489
bonds (distance) P-C4' energy: -27.750
flat angles C4'-P-C4' energy: -28.235
flat angles P-C4'-P energy: -20.003
tors. eta vs tors. theta energy: -32.692
Dist. restrs. and SS energy: 2.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -481.714966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.714966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.908999 (E_RNA)
where:
Base-Base interactions energy: -360.202
where: short stacking energy: -133.846
Base-Backbone interact. energy: -0.676
local terms energy: -124.031030
where:
bonds (distance) C4'-P energy: -21.503
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -24.277
flat angles P-C4'-P energy: -19.406
tors. eta vs tors. theta energy: -39.093
Dist. restrs. and SS energy: 3.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -447.280781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.280781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.439063 (E_RNA)
where:
Base-Base interactions energy: -337.011
where: short stacking energy: -123.342
Base-Backbone interact. energy: 0.211
local terms energy: -111.639427
where:
bonds (distance) C4'-P energy: -19.481
bonds (distance) P-C4' energy: -21.074
flat angles C4'-P-C4' energy: -26.115
flat angles P-C4'-P energy: -18.287
tors. eta vs tors. theta energy: -26.683
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -456.524435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.524435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.769551 (E_RNA)
where:
Base-Base interactions energy: -322.705
where: short stacking energy: -119.099
Base-Backbone interact. energy: -0.163
local terms energy: -136.900934
where:
bonds (distance) C4'-P energy: -29.304
bonds (distance) P-C4' energy: -30.161
flat angles C4'-P-C4' energy: -29.757
flat angles P-C4'-P energy: -14.469
tors. eta vs tors. theta energy: -33.210
Dist. restrs. and SS energy: 3.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -475.711909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.711909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.098560 (E_RNA)
where:
Base-Base interactions energy: -348.351
where: short stacking energy: -132.611
Base-Backbone interact. energy: -0.184
local terms energy: -128.563347
where:
bonds (distance) C4'-P energy: -22.659
bonds (distance) P-C4' energy: -24.450
flat angles C4'-P-C4' energy: -24.439
flat angles P-C4'-P energy: -18.274
tors. eta vs tors. theta energy: -38.741
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -403.891052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.891052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.091004 (E_RNA)
where:
Base-Base interactions energy: -298.887
where: short stacking energy: -104.949
Base-Backbone interact. energy: -0.720
local terms energy: -110.483709
where:
bonds (distance) C4'-P energy: -24.381
bonds (distance) P-C4' energy: -22.704
flat angles C4'-P-C4' energy: -23.178
flat angles P-C4'-P energy: -15.939
tors. eta vs tors. theta energy: -24.281
Dist. restrs. and SS energy: 6.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -593.029384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.029384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.181128 (E_RNA)
where:
Base-Base interactions energy: -435.771
where: short stacking energy: -176.194
Base-Backbone interact. energy: -0.004
local terms energy: -157.406289
where:
bonds (distance) C4'-P energy: -25.957
bonds (distance) P-C4' energy: -27.403
flat angles C4'-P-C4' energy: -27.605
flat angles P-C4'-P energy: -26.194
tors. eta vs tors. theta energy: -50.247
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: 3
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -577.007358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.007358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.211502 (E_RNA)
where:
Base-Base interactions energy: -425.316
where: short stacking energy: -171.479
Base-Backbone interact. energy: -0.006
local terms energy: -151.889659
where:
bonds (distance) C4'-P energy: -25.696
bonds (distance) P-C4' energy: -23.551
flat angles C4'-P-C4' energy: -32.741
flat angles P-C4'-P energy: -21.049
tors. eta vs tors. theta energy: -48.853
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: 4
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -522.465787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.465787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.919379 (E_RNA)
where:
Base-Base interactions energy: -382.505
where: short stacking energy: -140.190
Base-Backbone interact. energy: -0.841
local terms energy: -139.573706
where:
bonds (distance) C4'-P energy: -20.777
bonds (distance) P-C4' energy: -28.477
flat angles C4'-P-C4' energy: -27.041
flat angles P-C4'-P energy: -24.266
tors. eta vs tors. theta energy: -39.013
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: 2
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -495.302240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.302240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.984263 (E_RNA)
where:
Base-Base interactions energy: -373.822
where: short stacking energy: -146.987
Base-Backbone interact. energy: 1.836
local terms energy: -125.997465
where:
bonds (distance) C4'-P energy: -25.739
bonds (distance) P-C4' energy: -24.548
flat angles C4'-P-C4' energy: -25.948
flat angles P-C4'-P energy: -15.700
tors. eta vs tors. theta energy: -34.062
Dist. restrs. and SS energy: 2.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -517.012109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.012109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.749145 (E_RNA)
where:
Base-Base interactions energy: -375.521
where: short stacking energy: -143.180
Base-Backbone interact. energy: -0.053
local terms energy: -142.456499
where:
bonds (distance) C4'-P energy: -23.639
bonds (distance) P-C4' energy: -26.623
flat angles C4'-P-C4' energy: -32.561
flat angles P-C4'-P energy: -22.194
tors. eta vs tors. theta energy: -37.438
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -478.361554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.361554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.750030 (E_RNA)
where:
Base-Base interactions energy: -356.949
where: short stacking energy: -132.543
Base-Backbone interact. energy: -1.394
local terms energy: -123.407363
where:
bonds (distance) C4'-P energy: -23.251
bonds (distance) P-C4' energy: -21.085
flat angles C4'-P-C4' energy: -23.750
flat angles P-C4'-P energy: -18.165
tors. eta vs tors. theta energy: -37.157
Dist. restrs. and SS energy: 3.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -486.110568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.110568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.386835 (E_RNA)
where:
Base-Base interactions energy: -355.627
where: short stacking energy: -132.044
Base-Backbone interact. energy: -1.134
local terms energy: -129.626196
where:
bonds (distance) C4'-P energy: -20.309
bonds (distance) P-C4' energy: -29.313
flat angles C4'-P-C4' energy: -25.939
flat angles P-C4'-P energy: -21.178
tors. eta vs tors. theta energy: -32.887
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -428.742567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.742567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.340818 (E_RNA)
where:
Base-Base interactions energy: -315.470
where: short stacking energy: -114.304
Base-Backbone interact. energy: 0.693
local terms energy: -116.563648
where:
bonds (distance) C4'-P energy: -19.132
bonds (distance) P-C4' energy: -19.300
flat angles C4'-P-C4' energy: -28.522
flat angles P-C4'-P energy: -21.601
tors. eta vs tors. theta energy: -28.008
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: 9, replica: 10
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -482.140154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.140154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.668093 (E_RNA)
where:
Base-Base interactions energy: -353.512
where: short stacking energy: -133.811
Base-Backbone interact. energy: -0.283
local terms energy: -128.873069
where:
bonds (distance) C4'-P energy: -19.034
bonds (distance) P-C4' energy: -22.677
flat angles C4'-P-C4' energy: -30.878
flat angles P-C4'-P energy: -20.788
tors. eta vs tors. theta energy: -35.497
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -398.576797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.576797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.229384 (E_RNA)
where:
Base-Base interactions energy: -281.278
where: short stacking energy: -101.365
Base-Backbone interact. energy: -0.677
local terms energy: -124.274257
where:
bonds (distance) C4'-P energy: -25.360
bonds (distance) P-C4' energy: -26.948
flat angles C4'-P-C4' energy: -23.588
flat angles P-C4'-P energy: -17.422
tors. eta vs tors. theta energy: -30.956
Dist. restrs. and SS energy: 7.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -584.303577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.303577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.407514 (E_RNA)
where:
Base-Base interactions energy: -425.506
where: short stacking energy: -172.158
Base-Backbone interact. energy: -0.281
local terms energy: -158.619982
where:
bonds (distance) C4'-P energy: -28.861
bonds (distance) P-C4' energy: -21.363
flat angles C4'-P-C4' energy: -29.742
flat angles P-C4'-P energy: -28.300
tors. eta vs tors. theta energy: -50.355
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: 3
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -578.615722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.615722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.689431 (E_RNA)
where:
Base-Base interactions energy: -420.558
where: short stacking energy: -167.385
Base-Backbone interact. energy: -0.005
local terms energy: -158.127293
where:
bonds (distance) C4'-P energy: -25.452
bonds (distance) P-C4' energy: -27.058
flat angles C4'-P-C4' energy: -32.632
flat angles P-C4'-P energy: -23.356
tors. eta vs tors. theta energy: -49.629
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: 3, replica: 4
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -519.374755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.374755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.891329 (E_RNA)
where:
Base-Base interactions energy: -382.549
where: short stacking energy: -140.162
Base-Backbone interact. energy: -0.627
local terms energy: -137.715266
where:
bonds (distance) C4'-P energy: -19.913
bonds (distance) P-C4' energy: -27.484
flat angles C4'-P-C4' energy: -34.080
flat angles P-C4'-P energy: -21.162
tors. eta vs tors. theta energy: -35.076
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -531.098854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.098854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.555033 (E_RNA)
where:
Base-Base interactions energy: -385.683
where: short stacking energy: -146.247
Base-Backbone interact. energy: 3.582
local terms energy: -149.453926
where:
bonds (distance) C4'-P energy: -29.952
bonds (distance) P-C4' energy: -29.377
flat angles C4'-P-C4' energy: -32.304
flat angles P-C4'-P energy: -18.788
tors. eta vs tors. theta energy: -39.032
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: 2
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -487.989348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.989348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.901324 (E_RNA)
where:
Base-Base interactions energy: -366.127
where: short stacking energy: -139.075
Base-Backbone interact. energy: -0.271
local terms energy: -128.502783
where:
bonds (distance) C4'-P energy: -22.650
bonds (distance) P-C4' energy: -22.236
flat angles C4'-P-C4' energy: -28.725
flat angles P-C4'-P energy: -21.242
tors. eta vs tors. theta energy: -33.651
Dist. restrs. and SS energy: 6.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -481.526574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.526574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.202006 (E_RNA)
where:
Base-Base interactions energy: -354.968
where: short stacking energy: -126.293
Base-Backbone interact. energy: -1.769
local terms energy: -125.464778
where:
bonds (distance) C4'-P energy: -16.496
bonds (distance) P-C4' energy: -26.370
flat angles C4'-P-C4' energy: -28.539
flat angles P-C4'-P energy: -20.814
tors. eta vs tors. theta energy: -33.246
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: 8
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -470.378043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.378043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.408762 (E_RNA)
where:
Base-Base interactions energy: -352.931
where: short stacking energy: -130.394
Base-Backbone interact. energy: 0.436
local terms energy: -120.913339
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -21.026
flat angles C4'-P-C4' energy: -25.675
flat angles P-C4'-P energy: -11.964
tors. eta vs tors. theta energy: -33.973
Dist. restrs. and SS energy: 3.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -486.983805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.983805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.609149 (E_RNA)
where:
Base-Base interactions energy: -366.921
where: short stacking energy: -143.551
Base-Backbone interact. energy: -0.065
local terms energy: -121.623198
where:
bonds (distance) C4'-P energy: -29.226
bonds (distance) P-C4' energy: -22.272
flat angles C4'-P-C4' energy: -18.639
flat angles P-C4'-P energy: -16.233
tors. eta vs tors. theta energy: -35.254
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -428.563841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.563841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.356696 (E_RNA)
where:
Base-Base interactions energy: -311.602
where: short stacking energy: -118.638
Base-Backbone interact. energy: -1.583
local terms energy: -121.171898
where:
bonds (distance) C4'-P energy: -24.003
bonds (distance) P-C4' energy: -27.632
flat angles C4'-P-C4' energy: -25.718
flat angles P-C4'-P energy: -15.703
tors. eta vs tors. theta energy: -28.115
Dist. restrs. and SS energy: 5.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -386.106648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.106648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.148112 (E_RNA)
where:
Base-Base interactions energy: -291.623
where: short stacking energy: -108.174
Base-Backbone interact. energy: -0.337
local terms energy: -108.187387
where:
bonds (distance) C4'-P energy: -22.513
bonds (distance) P-C4' energy: -17.470
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -19.189
tors. eta vs tors. theta energy: -21.027
Dist. restrs. and SS energy: 14.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -591.811528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.811528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.178031 (E_RNA)
where:
Base-Base interactions energy: -427.121
where: short stacking energy: -175.084
Base-Backbone interact. energy: -0.008
local terms energy: -165.049039
where:
bonds (distance) C4'-P energy: -29.691
bonds (distance) P-C4' energy: -29.659
flat angles C4'-P-C4' energy: -33.260
flat angles P-C4'-P energy: -22.002
tors. eta vs tors. theta energy: -50.438
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: 2, replica: 3
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -574.280394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.280394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.672808 (E_RNA)
where:
Base-Base interactions energy: -413.114
where: short stacking energy: -162.513
Base-Backbone interact. energy: -0.014
local terms energy: -161.544539
where:
bonds (distance) C4'-P energy: -28.959
bonds (distance) P-C4' energy: -29.756
flat angles C4'-P-C4' energy: -29.482
flat angles P-C4'-P energy: -24.511
tors. eta vs tors. theta energy: -48.837
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -524.287534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.287534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.986922 (E_RNA)
where:
Base-Base interactions energy: -383.051
where: short stacking energy: -143.985
Base-Backbone interact. energy: -1.038
local terms energy: -140.897755
where:
bonds (distance) C4'-P energy: -22.922
bonds (distance) P-C4' energy: -28.564
flat angles C4'-P-C4' energy: -30.271
flat angles P-C4'-P energy: -24.595
tors. eta vs tors. theta energy: -34.545
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -533.088396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.088396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.356216 (E_RNA)
where:
Base-Base interactions energy: -396.293
where: short stacking energy: -150.560
Base-Backbone interact. energy: 3.176
local terms energy: -140.238779
where:
bonds (distance) C4'-P energy: -26.198
bonds (distance) P-C4' energy: -25.728
flat angles C4'-P-C4' energy: -29.853
flat angles P-C4'-P energy: -21.689
tors. eta vs tors. theta energy: -36.770
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: 6
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -498.858951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.858951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.038997 (E_RNA)
where:
Base-Base interactions energy: -365.647
where: short stacking energy: -144.584
Base-Backbone interact. energy: -0.278
local terms energy: -135.113598
where:
bonds (distance) C4'-P energy: -20.937
bonds (distance) P-C4' energy: -22.163
flat angles C4'-P-C4' energy: -34.023
flat angles P-C4'-P energy: -21.809
tors. eta vs tors. theta energy: -36.181
Dist. restrs. and SS energy: 2.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -486.401990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.401990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.751386 (E_RNA)
where:
Base-Base interactions energy: -346.423
where: short stacking energy: -131.390
Base-Backbone interact. energy: -0.987
local terms energy: -142.340731
where:
bonds (distance) C4'-P energy: -25.609
bonds (distance) P-C4' energy: -30.316
flat angles C4'-P-C4' energy: -23.191
flat angles P-C4'-P energy: -24.447
tors. eta vs tors. theta energy: -38.778
Dist. restrs. and SS energy: 3.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -500.170658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.170658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.941734 (E_RNA)
where:
Base-Base interactions energy: -365.953
where: short stacking energy: -141.594
Base-Backbone interact. energy: 0.037
local terms energy: -135.025752
where:
bonds (distance) C4'-P energy: -25.687
bonds (distance) P-C4' energy: -29.230
flat angles C4'-P-C4' energy: -27.832
flat angles P-C4'-P energy: -15.153
tors. eta vs tors. theta energy: -37.124
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: 8
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -449.218770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.218770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.295522 (E_RNA)
where:
Base-Base interactions energy: -335.272
where: short stacking energy: -130.550
Base-Backbone interact. energy: 0.598
local terms energy: -119.621797
where:
bonds (distance) C4'-P energy: -22.611
bonds (distance) P-C4' energy: -18.930
flat angles C4'-P-C4' energy: -28.746
flat angles P-C4'-P energy: -11.827
tors. eta vs tors. theta energy: -37.508
Dist. restrs. and SS energy: 5.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -413.902749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.902749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.444596 (E_RNA)
where:
Base-Base interactions energy: -310.731
where: short stacking energy: -115.592
Base-Backbone interact. energy: 0.745
local terms energy: -110.458694
where:
bonds (distance) C4'-P energy: -23.718
bonds (distance) P-C4' energy: -16.156
flat angles C4'-P-C4' energy: -26.286
flat angles P-C4'-P energy: -14.739
tors. eta vs tors. theta energy: -29.559
Dist. restrs. and SS energy: 6.542 (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: 1
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -411.092159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.092159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.864034 (E_RNA)
where:
Base-Base interactions energy: -317.518
where: short stacking energy: -115.528
Base-Backbone interact. energy: -0.251
local terms energy: -97.094219
where:
bonds (distance) C4'-P energy: -16.306
bonds (distance) P-C4' energy: -14.432
flat angles C4'-P-C4' energy: -19.262
flat angles P-C4'-P energy: -15.988
tors. eta vs tors. theta energy: -31.106
Dist. restrs. and SS energy: 3.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -584.097564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.097564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.372460 (E_RNA)
where:
Base-Base interactions energy: -411.919
where: short stacking energy: -165.571
Base-Backbone interact. energy: -0.006
local terms energy: -172.448019
where:
bonds (distance) C4'-P energy: -29.338
bonds (distance) P-C4' energy: -34.338
flat angles C4'-P-C4' energy: -34.366
flat angles P-C4'-P energy: -26.747
tors. eta vs tors. theta energy: -47.659
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: 3
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -584.104769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.104769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.211849 (E_RNA)
where:
Base-Base interactions energy: -426.806
where: short stacking energy: -173.497
Base-Backbone interact. energy: -0.001
local terms energy: -157.405585
where:
bonds (distance) C4'-P energy: -26.496
bonds (distance) P-C4' energy: -25.088
flat angles C4'-P-C4' energy: -31.666
flat angles P-C4'-P energy: -23.227
tors. eta vs tors. theta energy: -50.929
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: 4
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -517.035851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.035851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.550586 (E_RNA)
where:
Base-Base interactions energy: -367.116
where: short stacking energy: -139.430
Base-Backbone interact. energy: -1.060
local terms energy: -149.374141
where:
bonds (distance) C4'-P energy: -30.897
bonds (distance) P-C4' energy: -25.973
flat angles C4'-P-C4' energy: -35.702
flat angles P-C4'-P energy: -18.923
tors. eta vs tors. theta energy: -37.879
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -510.894766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.894766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.211671 (E_RNA)
where:
Base-Base interactions energy: -373.994
where: short stacking energy: -139.181
Base-Backbone interact. energy: -0.922
local terms energy: -136.295800
where:
bonds (distance) C4'-P energy: -19.085
bonds (distance) P-C4' energy: -28.329
flat angles C4'-P-C4' energy: -27.623
flat angles P-C4'-P energy: -23.728
tors. eta vs tors. theta energy: -37.531
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: 5
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -539.188157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.188157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.533571 (E_RNA)
where:
Base-Base interactions energy: -395.436
where: short stacking energy: -153.750
Base-Backbone interact. energy: -1.368
local terms energy: -142.730309
where:
bonds (distance) C4'-P energy: -23.156
bonds (distance) P-C4' energy: -25.303
flat angles C4'-P-C4' energy: -33.211
flat angles P-C4'-P energy: -22.478
tors. eta vs tors. theta energy: -38.581
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: 53
Temperature: 1.150000
Total energy: -518.432087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.432087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.987142 (E_RNA)
where:
Base-Base interactions energy: -385.014
where: short stacking energy: -145.268
Base-Backbone interact. energy: -0.967
local terms energy: -133.006038
where:
bonds (distance) C4'-P energy: -19.681
bonds (distance) P-C4' energy: -33.049
flat angles C4'-P-C4' energy: -24.373
flat angles P-C4'-P energy: -15.155
tors. eta vs tors. theta energy: -40.748
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -471.707102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.707102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.821405 (E_RNA)
where:
Base-Base interactions energy: -352.400
where: short stacking energy: -139.116
Base-Backbone interact. energy: -0.860
local terms energy: -124.949250
where:
bonds (distance) C4'-P energy: -20.635
bonds (distance) P-C4' energy: -23.684
flat angles C4'-P-C4' energy: -22.702
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -35.740
Dist. restrs. and SS energy: 5.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -455.668574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.668574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.112594 (E_RNA)
where:
Base-Base interactions energy: -331.462
where: short stacking energy: -127.478
Base-Backbone interact. energy: 1.862
local terms energy: -127.513104
where:
bonds (distance) C4'-P energy: -18.999
bonds (distance) P-C4' energy: -30.416
flat angles C4'-P-C4' energy: -28.069
flat angles P-C4'-P energy: -15.783
tors. eta vs tors. theta energy: -34.247
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -406.438778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.438778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.554232 (E_RNA)
where:
Base-Base interactions energy: -308.557
where: short stacking energy: -109.939
Base-Backbone interact. energy: -2.785
local terms energy: -99.212156
where:
bonds (distance) C4'-P energy: -19.408
bonds (distance) P-C4' energy: -23.227
flat angles C4'-P-C4' energy: -17.702
flat angles P-C4'-P energy: -14.178
tors. eta vs tors. theta energy: -24.698
Dist. restrs. and SS energy: 4.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -413.006850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.006850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.545041 (E_RNA)
where:
Base-Base interactions energy: -307.859
where: short stacking energy: -118.823
Base-Backbone interact. energy: 5.306
local terms energy: -115.992288
where:
bonds (distance) C4'-P energy: -17.403
bonds (distance) P-C4' energy: -24.490
flat angles C4'-P-C4' energy: -27.839
flat angles P-C4'-P energy: -20.551
tors. eta vs tors. theta energy: -25.709
Dist. restrs. and SS energy: 5.538 (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: 3
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -593.285165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.285165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.430808 (E_RNA)
where:
Base-Base interactions energy: -432.402
where: short stacking energy: -174.801
Base-Backbone interact. energy: -0.123
local terms energy: -160.906057
where:
bonds (distance) C4'-P energy: -26.165
bonds (distance) P-C4' energy: -27.622
flat angles C4'-P-C4' energy: -29.210
flat angles P-C4'-P energy: -26.960
tors. eta vs tors. theta energy: -50.949
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -580.116675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.116675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.532525 (E_RNA)
where:
Base-Base interactions energy: -415.497
where: short stacking energy: -166.690
Base-Backbone interact. energy: -0.019
local terms energy: -165.016456
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -23.644
flat angles C4'-P-C4' energy: -35.423
flat angles P-C4'-P energy: -26.465
tors. eta vs tors. theta energy: -51.082
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -532.335526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.335526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.960016 (E_RNA)
where:
Base-Base interactions energy: -391.493
where: short stacking energy: -149.458
Base-Backbone interact. energy: -1.037
local terms energy: -140.430571
where:
bonds (distance) C4'-P energy: -25.705
bonds (distance) P-C4' energy: -28.619
flat angles C4'-P-C4' energy: -26.092
flat angles P-C4'-P energy: -22.656
tors. eta vs tors. theta energy: -37.359
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -513.277622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.277622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.995070 (E_RNA)
where:
Base-Base interactions energy: -375.901
where: short stacking energy: -135.553
Base-Backbone interact. energy: 0.345
local terms energy: -138.439070
where:
bonds (distance) C4'-P energy: -29.593
bonds (distance) P-C4' energy: -21.029
flat angles C4'-P-C4' energy: -28.630
flat angles P-C4'-P energy: -17.223
tors. eta vs tors. theta energy: -41.964
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: 5, replica: 10
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -535.378202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.378202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.930588 (E_RNA)
where:
Base-Base interactions energy: -396.873
where: short stacking energy: -149.977
Base-Backbone interact. energy: 1.712
local terms energy: -140.769473
where:
bonds (distance) C4'-P energy: -28.549
bonds (distance) P-C4' energy: -27.649
flat angles C4'-P-C4' energy: -30.955
flat angles P-C4'-P energy: -17.199
tors. eta vs tors. theta energy: -36.417
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: 6, replica: 5
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -514.614112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.614112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.069268 (E_RNA)
where:
Base-Base interactions energy: -382.963
where: short stacking energy: -147.230
Base-Backbone interact. energy: 0.239
local terms energy: -132.345187
where:
bonds (distance) C4'-P energy: -21.706
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -16.945
tors. eta vs tors. theta energy: -37.245
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: 9
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -471.813970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.813970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.819469 (E_RNA)
where:
Base-Base interactions energy: -348.593
where: short stacking energy: -128.962
Base-Backbone interact. energy: -0.401
local terms energy: -124.825342
where:
bonds (distance) C4'-P energy: -17.164
bonds (distance) P-C4' energy: -23.841
flat angles C4'-P-C4' energy: -31.648
flat angles P-C4'-P energy: -19.025
tors. eta vs tors. theta energy: -33.148
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: 8, replica: 2
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -468.252663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.252663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.648213 (E_RNA)
where:
Base-Base interactions energy: -356.002
where: short stacking energy: -133.375
Base-Backbone interact. energy: -1.351
local terms energy: -115.294609
where:
bonds (distance) C4'-P energy: -17.508
bonds (distance) P-C4' energy: -29.815
flat angles C4'-P-C4' energy: -20.752
flat angles P-C4'-P energy: -13.053
tors. eta vs tors. theta energy: -34.167
Dist. restrs. and SS energy: 4.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -418.954856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.954856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.524518 (E_RNA)
where:
Base-Base interactions energy: -315.774
where: short stacking energy: -118.160
Base-Backbone interact. energy: 0.778
local terms energy: -107.528565
where:
bonds (distance) C4'-P energy: -17.404
bonds (distance) P-C4' energy: -19.579
flat angles C4'-P-C4' energy: -21.646
flat angles P-C4'-P energy: -17.485
tors. eta vs tors. theta energy: -31.416
Dist. restrs. and SS energy: 3.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -417.744971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.744971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.751236 (E_RNA)
where:
Base-Base interactions energy: -308.736
where: short stacking energy: -120.483
Base-Backbone interact. energy: 1.717
local terms energy: -115.732090
where:
bonds (distance) C4'-P energy: -20.984
bonds (distance) P-C4' energy: -22.906
flat angles C4'-P-C4' energy: -21.005
flat angles P-C4'-P energy: -16.061
tors. eta vs tors. theta energy: -34.776
Dist. restrs. and SS energy: 5.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -591.947954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.947954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.198817 (E_RNA)
where:
Base-Base interactions energy: -434.404
where: short stacking energy: -175.314
Base-Backbone interact. energy: -0.575
local terms energy: -157.219957
where:
bonds (distance) C4'-P energy: -23.311
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -31.241
flat angles P-C4'-P energy: -25.136
tors. eta vs tors. theta energy: -51.355
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -578.119532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.119532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.223663 (E_RNA)
where:
Base-Base interactions energy: -417.468
where: short stacking energy: -162.096
Base-Backbone interact. energy: -0.575
local terms energy: -160.181274
where:
bonds (distance) C4'-P energy: -31.512
bonds (distance) P-C4' energy: -24.099
flat angles C4'-P-C4' energy: -31.853
flat angles P-C4'-P energy: -24.301
tors. eta vs tors. theta energy: -48.416
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: 6
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -544.687803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.687803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.137584 (E_RNA)
where:
Base-Base interactions energy: -397.963
where: short stacking energy: -151.614
Base-Backbone interact. energy: 0.925
local terms energy: -148.098761
where:
bonds (distance) C4'-P energy: -24.988
bonds (distance) P-C4' energy: -26.613
flat angles C4'-P-C4' energy: -30.812
flat angles P-C4'-P energy: -24.193
tors. eta vs tors. theta energy: -41.492
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -515.078706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.078706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.860161 (E_RNA)
where:
Base-Base interactions energy: -383.271
where: short stacking energy: -143.698
Base-Backbone interact. energy: -1.414
local terms energy: -131.174508
where:
bonds (distance) C4'-P energy: -26.224
bonds (distance) P-C4' energy: -16.223
flat angles C4'-P-C4' energy: -31.193
flat angles P-C4'-P energy: -18.702
tors. eta vs tors. theta energy: -38.832
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -500.016968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.016968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.158512 (E_RNA)
where:
Base-Base interactions energy: -371.743
where: short stacking energy: -139.417
Base-Backbone interact. energy: -0.331
local terms energy: -130.085059
where:
bonds (distance) C4'-P energy: -24.035
bonds (distance) P-C4' energy: -25.671
flat angles C4'-P-C4' energy: -28.295
flat angles P-C4'-P energy: -18.712
tors. eta vs tors. theta energy: -33.372
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -512.035261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.035261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.988869 (E_RNA)
where:
Base-Base interactions energy: -377.836
where: short stacking energy: -145.333
Base-Backbone interact. energy: 0.746
local terms energy: -135.898686
where:
bonds (distance) C4'-P energy: -20.157
bonds (distance) P-C4' energy: -29.724
flat angles C4'-P-C4' energy: -29.416
flat angles P-C4'-P energy: -22.001
tors. eta vs tors. theta energy: -34.601
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: 7, replica: 9
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -459.119862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.119862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.934773 (E_RNA)
where:
Base-Base interactions energy: -336.154
where: short stacking energy: -130.049
Base-Backbone interact. energy: -0.310
local terms energy: -124.470150
where:
bonds (distance) C4'-P energy: -21.594
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -26.236
flat angles P-C4'-P energy: -17.443
tors. eta vs tors. theta energy: -29.925
Dist. restrs. and SS energy: 1.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -463.968282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.968282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.097940 (E_RNA)
where:
Base-Base interactions energy: -340.912
where: short stacking energy: -127.660
Base-Backbone interact. energy: -0.759
local terms energy: -129.691687
where:
bonds (distance) C4'-P energy: -20.447
bonds (distance) P-C4' energy: -31.210
flat angles C4'-P-C4' energy: -25.423
flat angles P-C4'-P energy: -15.396
tors. eta vs tors. theta energy: -37.216
Dist. restrs. and SS energy: 7.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -420.966784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.966784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.333017 (E_RNA)
where:
Base-Base interactions energy: -319.985
where: short stacking energy: -116.437
Base-Backbone interact. energy: 0.127
local terms energy: -103.475440
where:
bonds (distance) C4'-P energy: -18.058
bonds (distance) P-C4' energy: -21.884
flat angles C4'-P-C4' energy: -26.262
flat angles P-C4'-P energy: -10.954
tors. eta vs tors. theta energy: -26.317
Dist. restrs. and SS energy: 2.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -436.121576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.121576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.901501 (E_RNA)
where:
Base-Base interactions energy: -330.784
where: short stacking energy: -123.328
Base-Backbone interact. energy: -1.503
local terms energy: -108.613755
where:
bonds (distance) C4'-P energy: -28.183
bonds (distance) P-C4' energy: -19.632
flat angles C4'-P-C4' energy: -15.175
flat angles P-C4'-P energy: -12.213
tors. eta vs tors. theta energy: -33.411
Dist. restrs. and SS energy: 4.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -564.485699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.485699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.570741 (E_RNA)
where:
Base-Base interactions energy: -415.560
where: short stacking energy: -165.667
Base-Backbone interact. energy: -0.002
local terms energy: -149.009053
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -23.885
flat angles C4'-P-C4' energy: -28.855
flat angles P-C4'-P energy: -21.060
tors. eta vs tors. theta energy: -46.846
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: 3
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -577.971655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.971655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.256909 (E_RNA)
where:
Base-Base interactions energy: -419.665
where: short stacking energy: -168.097
Base-Backbone interact. energy: -0.123
local terms energy: -158.468708
where:
bonds (distance) C4'-P energy: -25.456
bonds (distance) P-C4' energy: -26.731
flat angles C4'-P-C4' energy: -32.158
flat angles P-C4'-P energy: -24.068
tors. eta vs tors. theta energy: -50.055
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -536.565204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.565204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.534866 (E_RNA)
where:
Base-Base interactions energy: -390.252
where: short stacking energy: -145.544
Base-Backbone interact. energy: 1.005
local terms energy: -148.287426
where:
bonds (distance) C4'-P energy: -25.519
bonds (distance) P-C4' energy: -29.176
flat angles C4'-P-C4' energy: -31.221
flat angles P-C4'-P energy: -20.950
tors. eta vs tors. theta energy: -41.421
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: 4, replica: 10
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -525.507448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.507448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.981569 (E_RNA)
where:
Base-Base interactions energy: -388.841
where: short stacking energy: -145.419
Base-Backbone interact. energy: 0.052
local terms energy: -137.192433
where:
bonds (distance) C4'-P energy: -24.965
bonds (distance) P-C4' energy: -26.018
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -17.366
tors. eta vs tors. theta energy: -39.140
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: 5
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -526.246905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.246905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.753335 (E_RNA)
where:
Base-Base interactions energy: -388.877
where: short stacking energy: -142.558
Base-Backbone interact. energy: 0.463
local terms energy: -138.339881
where:
bonds (distance) C4'-P energy: -25.623
bonds (distance) P-C4' energy: -24.971
flat angles C4'-P-C4' energy: -30.572
flat angles P-C4'-P energy: -23.086
tors. eta vs tors. theta energy: -34.088
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -487.565011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.565011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.702602 (E_RNA)
where:
Base-Base interactions energy: -356.297
where: short stacking energy: -123.197
Base-Backbone interact. energy: 5.316
local terms energy: -137.721132
where:
bonds (distance) C4'-P energy: -24.673
bonds (distance) P-C4' energy: -26.089
flat angles C4'-P-C4' energy: -30.572
flat angles P-C4'-P energy: -21.463
tors. eta vs tors. theta energy: -34.924
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -469.156714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.156714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.604303 (E_RNA)
where:
Base-Base interactions energy: -352.454
where: short stacking energy: -137.176
Base-Backbone interact. energy: -1.178
local terms energy: -120.972589
where:
bonds (distance) C4'-P energy: -18.191
bonds (distance) P-C4' energy: -27.480
flat angles C4'-P-C4' energy: -21.979
flat angles P-C4'-P energy: -14.289
tors. eta vs tors. theta energy: -39.034
Dist. restrs. and SS energy: 5.448 (S_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: 56
Temperature: 1.250000
Total energy: -482.668083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.668083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.506776 (E_RNA)
where:
Base-Base interactions energy: -359.912
where: short stacking energy: -130.538
Base-Backbone interact. energy: -0.235
local terms energy: -125.359671
where:
bonds (distance) C4'-P energy: -21.846
bonds (distance) P-C4' energy: -22.795
flat angles C4'-P-C4' energy: -24.595
flat angles P-C4'-P energy: -19.800
tors. eta vs tors. theta energy: -36.323
Dist. restrs. and SS energy: 2.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -437.096034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.096034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.169810 (E_RNA)
where:
Base-Base interactions energy: -314.304
where: short stacking energy: -107.849
Base-Backbone interact. energy: -0.769
local terms energy: -124.096381
where:
bonds (distance) C4'-P energy: -21.057
bonds (distance) P-C4' energy: -26.538
flat angles C4'-P-C4' energy: -26.992
flat angles P-C4'-P energy: -16.353
tors. eta vs tors. theta energy: -33.157
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -420.939871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.939871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.146988 (E_RNA)
where:
Base-Base interactions energy: -300.337
where: short stacking energy: -122.441
Base-Backbone interact. energy: -0.058
local terms energy: -125.751861
where:
bonds (distance) C4'-P energy: -15.173
bonds (distance) P-C4' energy: -30.344
flat angles C4'-P-C4' energy: -28.536
flat angles P-C4'-P energy: -17.823
tors. eta vs tors. theta energy: -33.875
Dist. restrs. and SS energy: 5.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -574.050621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.050621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.433952 (E_RNA)
where:
Base-Base interactions energy: -414.807
where: short stacking energy: -163.553
Base-Backbone interact. energy: -0.421
local terms energy: -159.205546
where:
bonds (distance) C4'-P energy: -26.004
bonds (distance) P-C4' energy: -31.723
flat angles C4'-P-C4' energy: -33.494
flat angles P-C4'-P energy: -22.579
tors. eta vs tors. theta energy: -45.406
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: 3
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -582.830353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.830353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.062717 (E_RNA)
where:
Base-Base interactions energy: -420.195
where: short stacking energy: -167.233
Base-Backbone interact. energy: -0.001
local terms energy: -162.866848
where:
bonds (distance) C4'-P energy: -27.734
bonds (distance) P-C4' energy: -27.010
flat angles C4'-P-C4' energy: -35.579
flat angles P-C4'-P energy: -24.384
tors. eta vs tors. theta energy: -48.160
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: 6
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -537.562973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.562973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.854828 (E_RNA)
where:
Base-Base interactions energy: -394.535
where: short stacking energy: -140.918
Base-Backbone interact. energy: -1.972
local terms energy: -143.347881
where:
bonds (distance) C4'-P energy: -27.294
bonds (distance) P-C4' energy: -24.355
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -17.682
tors. eta vs tors. theta energy: -41.541
Dist. restrs. and SS energy: 2.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -527.434107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.434107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.940867 (E_RNA)
where:
Base-Base interactions energy: -384.391
where: short stacking energy: -145.450
Base-Backbone interact. energy: 0.022
local terms energy: -143.572101
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -27.902
flat angles C4'-P-C4' energy: -27.235
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -37.783
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -516.578313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.578313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.403348 (E_RNA)
where:
Base-Base interactions energy: -387.986
where: short stacking energy: -143.177
Base-Backbone interact. energy: 1.920
local terms energy: -131.337135
where:
bonds (distance) C4'-P energy: -23.972
bonds (distance) P-C4' energy: -20.341
flat angles C4'-P-C4' energy: -28.944
flat angles P-C4'-P energy: -20.059
tors. eta vs tors. theta energy: -38.022
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -482.469984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.469984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.185583 (E_RNA)
where:
Base-Base interactions energy: -357.708
where: short stacking energy: -128.291
Base-Backbone interact. energy: 1.647
local terms energy: -127.124933
where:
bonds (distance) C4'-P energy: -20.081
bonds (distance) P-C4' energy: -28.033
flat angles C4'-P-C4' energy: -27.483
flat angles P-C4'-P energy: -19.400
tors. eta vs tors. theta energy: -32.128
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: 7, replica: 2
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -476.345534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.345534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.995014 (E_RNA)
where:
Base-Base interactions energy: -350.088
where: short stacking energy: -137.255
Base-Backbone interact. energy: -0.218
local terms energy: -129.906780
where:
bonds (distance) C4'-P energy: -26.814
bonds (distance) P-C4' energy: -25.745
flat angles C4'-P-C4' energy: -25.349
flat angles P-C4'-P energy: -13.505
tors. eta vs tors. theta energy: -38.494
Dist. restrs. and SS energy: 3.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -460.890515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.890515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.423883 (E_RNA)
where:
Base-Base interactions energy: -335.623
where: short stacking energy: -133.887
Base-Backbone interact. energy: -0.996
local terms energy: -128.804580
where:
bonds (distance) C4'-P energy: -26.463
bonds (distance) P-C4' energy: -21.065
flat angles C4'-P-C4' energy: -29.110
flat angles P-C4'-P energy: -18.054
tors. eta vs tors. theta energy: -34.112
Dist. restrs. and SS energy: 4.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -451.136141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.136141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.656562 (E_RNA)
where:
Base-Base interactions energy: -334.208
where: short stacking energy: -119.163
Base-Backbone interact. energy: -0.231
local terms energy: -117.217694
where:
bonds (distance) C4'-P energy: -16.040
bonds (distance) P-C4' energy: -27.712
flat angles C4'-P-C4' energy: -24.977
flat angles P-C4'-P energy: -17.447
tors. eta vs tors. theta energy: -31.043
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: 1
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -422.681216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.681216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.567180 (E_RNA)
where:
Base-Base interactions energy: -308.517
where: short stacking energy: -118.701
Base-Backbone interact. energy: 0.111
local terms energy: -117.161387
where:
bonds (distance) C4'-P energy: -16.318
bonds (distance) P-C4' energy: -27.888
flat angles C4'-P-C4' energy: -24.969
flat angles P-C4'-P energy: -17.740
tors. eta vs tors. theta energy: -30.246
Dist. restrs. and SS energy: 2.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -602.305960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.305960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.474918 (E_RNA)
where:
Base-Base interactions energy: -429.769
where: short stacking energy: -167.692
Base-Backbone interact. energy: -0.004
local terms energy: -172.701826
where:
bonds (distance) C4'-P energy: -27.872
bonds (distance) P-C4' energy: -33.911
flat angles C4'-P-C4' energy: -33.905
flat angles P-C4'-P energy: -22.785
tors. eta vs tors. theta energy: -54.228
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: 7
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -561.010126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.010126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.286633 (E_RNA)
where:
Base-Base interactions energy: -411.816
where: short stacking energy: -161.460
Base-Backbone interact. energy: -0.097
local terms energy: -149.373678
where:
bonds (distance) C4'-P energy: -19.696
bonds (distance) P-C4' energy: -29.438
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -21.982
tors. eta vs tors. theta energy: -46.210
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -540.690403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.690403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.254674 (E_RNA)
where:
Base-Base interactions energy: -394.911
where: short stacking energy: -155.193
Base-Backbone interact. energy: -0.239
local terms energy: -146.104577
where:
bonds (distance) C4'-P energy: -29.634
bonds (distance) P-C4' energy: -30.278
flat angles C4'-P-C4' energy: -28.858
flat angles P-C4'-P energy: -20.893
tors. eta vs tors. theta energy: -36.441
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -527.604523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.604523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.336665 (E_RNA)
where:
Base-Base interactions energy: -386.975
where: short stacking energy: -142.407
Base-Backbone interact. energy: -2.083
local terms energy: -139.278674
where:
bonds (distance) C4'-P energy: -25.709
bonds (distance) P-C4' energy: -25.648
flat angles C4'-P-C4' energy: -27.085
flat angles P-C4'-P energy: -20.554
tors. eta vs tors. theta energy: -40.283
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -511.570949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.570949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.203690 (E_RNA)
where:
Base-Base interactions energy: -375.874
where: short stacking energy: -129.772
Base-Backbone interact. energy: -1.336
local terms energy: -135.994149
where:
bonds (distance) C4'-P energy: -21.470
bonds (distance) P-C4' energy: -26.702
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -17.044
tors. eta vs tors. theta energy: -40.843
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -509.419151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.419151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.152691 (E_RNA)
where:
Base-Base interactions energy: -378.365
where: short stacking energy: -146.265
Base-Backbone interact. energy: -0.372
local terms energy: -131.415467
where:
bonds (distance) C4'-P energy: -20.873
bonds (distance) P-C4' energy: -24.934
flat angles C4'-P-C4' energy: -28.279
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -36.030
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -462.363781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.363781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.814983 (E_RNA)
where:
Base-Base interactions energy: -351.106
where: short stacking energy: -127.279
Base-Backbone interact. energy: -0.911
local terms energy: -114.798060
where:
bonds (distance) C4'-P energy: -25.083
bonds (distance) P-C4' energy: -20.364
flat angles C4'-P-C4' energy: -25.022
flat angles P-C4'-P energy: -12.326
tors. eta vs tors. theta energy: -32.003
Dist. restrs. and SS energy: 4.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -464.218355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.218355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.093008 (E_RNA)
where:
Base-Base interactions energy: -332.730
where: short stacking energy: -123.919
Base-Backbone interact. energy: -0.121
local terms energy: -133.241352
where:
bonds (distance) C4'-P energy: -24.827
bonds (distance) P-C4' energy: -23.608
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -19.178
tors. eta vs tors. theta energy: -33.803
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: 9, replica: 1
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -412.481667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.481667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.451540 (E_RNA)
where:
Base-Base interactions energy: -312.323
where: short stacking energy: -115.400
Base-Backbone interact. energy: -1.323
local terms energy: -102.805850
where:
bonds (distance) C4'-P energy: -24.481
bonds (distance) P-C4' energy: -12.032
flat angles C4'-P-C4' energy: -26.525
flat angles P-C4'-P energy: -11.399
tors. eta vs tors. theta energy: -28.368
Dist. restrs. and SS energy: 3.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -456.677892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.677892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.750866 (E_RNA)
where:
Base-Base interactions energy: -336.968
where: short stacking energy: -121.236
Base-Backbone interact. energy: -0.761
local terms energy: -120.022041
where:
bonds (distance) C4'-P energy: -21.242
bonds (distance) P-C4' energy: -26.885
flat angles C4'-P-C4' energy: -23.646
flat angles P-C4'-P energy: -15.870
tors. eta vs tors. theta energy: -32.378
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: 3
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -594.081786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.081786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.124566 (E_RNA)
where:
Base-Base interactions energy: -422.199
where: short stacking energy: -170.727
Base-Backbone interact. energy: -0.002
local terms energy: -171.923849
where:
bonds (distance) C4'-P energy: -30.761
bonds (distance) P-C4' energy: -29.129
flat angles C4'-P-C4' energy: -33.523
flat angles P-C4'-P energy: -27.568
tors. eta vs tors. theta energy: -50.943
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: 7
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -562.913579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.913579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.245795 (E_RNA)
where:
Base-Base interactions energy: -404.304
where: short stacking energy: -160.086
Base-Backbone interact. energy: -0.231
local terms energy: -158.710989
where:
bonds (distance) C4'-P energy: -28.665
bonds (distance) P-C4' energy: -27.293
flat angles C4'-P-C4' energy: -31.181
flat angles P-C4'-P energy: -24.867
tors. eta vs tors. theta energy: -46.705
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -536.818577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.818577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.246652 (E_RNA)
where:
Base-Base interactions energy: -393.758
where: short stacking energy: -149.764
Base-Backbone interact. energy: -0.073
local terms energy: -144.415025
where:
bonds (distance) C4'-P energy: -26.082
bonds (distance) P-C4' energy: -27.901
flat angles C4'-P-C4' energy: -31.181
flat angles P-C4'-P energy: -22.767
tors. eta vs tors. theta energy: -36.484
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -501.569748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.569748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.452428 (E_RNA)
where:
Base-Base interactions energy: -367.914
where: short stacking energy: -135.484
Base-Backbone interact. energy: 0.727
local terms energy: -136.264875
where:
bonds (distance) C4'-P energy: -24.315
bonds (distance) P-C4' energy: -27.318
flat angles C4'-P-C4' energy: -32.147
flat angles P-C4'-P energy: -17.721
tors. eta vs tors. theta energy: -34.764
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -535.342273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.342273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.634365 (E_RNA)
where:
Base-Base interactions energy: -394.080
where: short stacking energy: -147.370
Base-Backbone interact. energy: 0.004
local terms energy: -141.557886
where:
bonds (distance) C4'-P energy: -20.860
bonds (distance) P-C4' energy: -26.388
flat angles C4'-P-C4' energy: -32.024
flat angles P-C4'-P energy: -26.005
tors. eta vs tors. theta energy: -36.281
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -511.073263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.073263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.570667 (E_RNA)
where:
Base-Base interactions energy: -381.145
where: short stacking energy: -143.462
Base-Backbone interact. energy: 2.182
local terms energy: -132.608078
where:
bonds (distance) C4'-P energy: -23.357
bonds (distance) P-C4' energy: -29.239
flat angles C4'-P-C4' energy: -28.894
flat angles P-C4'-P energy: -13.555
tors. eta vs tors. theta energy: -37.564
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -456.936632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.936632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.556914 (E_RNA)
where:
Base-Base interactions energy: -340.255
where: short stacking energy: -128.248
Base-Backbone interact. energy: -1.683
local terms energy: -122.619029
where:
bonds (distance) C4'-P energy: -22.288
bonds (distance) P-C4' energy: -18.332
flat angles C4'-P-C4' energy: -30.804
flat angles P-C4'-P energy: -18.213
tors. eta vs tors. theta energy: -32.982
Dist. restrs. and SS energy: 7.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -442.573583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.573583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.522433 (E_RNA)
where:
Base-Base interactions energy: -323.846
where: short stacking energy: -113.890
Base-Backbone interact. energy: 1.581
local terms energy: -125.258101
where:
bonds (distance) C4'-P energy: -21.381
bonds (distance) P-C4' energy: -23.884
flat angles C4'-P-C4' energy: -32.440
flat angles P-C4'-P energy: -15.893
tors. eta vs tors. theta energy: -31.661
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: 9, replica: 2
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -459.619794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.619794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.246296 (E_RNA)
where:
Base-Base interactions energy: -350.800
where: short stacking energy: -125.584
Base-Backbone interact. energy: -0.107
local terms energy: -111.360226
where:
bonds (distance) C4'-P energy: -26.857
bonds (distance) P-C4' energy: -14.065
flat angles C4'-P-C4' energy: -16.155
flat angles P-C4'-P energy: -16.979
tors. eta vs tors. theta energy: -37.305
Dist. restrs. and SS energy: 1.627 (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: 59
Temperature: 1.350000
Total energy: -428.667733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.667733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.423288 (E_RNA)
where:
Base-Base interactions energy: -322.471
where: short stacking energy: -113.527
Base-Backbone interact. energy: -1.599
local terms energy: -107.352842
where:
bonds (distance) C4'-P energy: -21.577
bonds (distance) P-C4' energy: -14.734
flat angles C4'-P-C4' energy: -27.345
flat angles P-C4'-P energy: -18.913
tors. eta vs tors. theta energy: -24.784
Dist. restrs. and SS energy: 2.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -590.117758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.117758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.346272 (E_RNA)
where:
Base-Base interactions energy: -426.069
where: short stacking energy: -175.027
Base-Backbone interact. energy: -0.000
local terms energy: -164.277415
where:
bonds (distance) C4'-P energy: -29.675
bonds (distance) P-C4' energy: -28.242
flat angles C4'-P-C4' energy: -31.687
flat angles P-C4'-P energy: -24.765
tors. eta vs tors. theta energy: -49.908
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: 7
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -580.854887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.854887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.030082 (E_RNA)
where:
Base-Base interactions energy: -420.827
where: short stacking energy: -167.156
Base-Backbone interact. energy: -0.011
local terms energy: -160.192090
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -30.264
flat angles C4'-P-C4' energy: -33.765
flat angles P-C4'-P energy: -22.347
tors. eta vs tors. theta energy: -49.830
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: 5
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -526.994478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.994478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.216766 (E_RNA)
where:
Base-Base interactions energy: -389.622
where: short stacking energy: -140.760
Base-Backbone interact. energy: -0.634
local terms energy: -137.960862
where:
bonds (distance) C4'-P energy: -23.257
bonds (distance) P-C4' energy: -26.223
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -20.676
tors. eta vs tors. theta energy: -36.314
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: 4, replica: 4
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -507.356349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.356349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.333332 (E_RNA)
where:
Base-Base interactions energy: -368.127
where: short stacking energy: -128.691
Base-Backbone interact. energy: -0.927
local terms energy: -140.278862
where:
bonds (distance) C4'-P energy: -27.632
bonds (distance) P-C4' energy: -26.498
flat angles C4'-P-C4' energy: -31.373
flat angles P-C4'-P energy: -19.443
tors. eta vs tors. theta energy: -35.334
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -525.534406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.534406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.170436 (E_RNA)
where:
Base-Base interactions energy: -386.062
where: short stacking energy: -148.724
Base-Backbone interact. energy: 0.477
local terms energy: -140.584620
where:
bonds (distance) C4'-P energy: -25.934
bonds (distance) P-C4' energy: -26.117
flat angles C4'-P-C4' energy: -29.131
flat angles P-C4'-P energy: -19.916
tors. eta vs tors. theta energy: -39.488
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -511.703142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.703142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.287756 (E_RNA)
where:
Base-Base interactions energy: -374.920
where: short stacking energy: -139.252
Base-Backbone interact. energy: -0.050
local terms energy: -137.445760
where:
bonds (distance) C4'-P energy: -26.653
bonds (distance) P-C4' energy: -22.363
flat angles C4'-P-C4' energy: -27.648
flat angles P-C4'-P energy: -23.151
tors. eta vs tors. theta energy: -37.630
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -459.866408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.866408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.117113 (E_RNA)
where:
Base-Base interactions energy: -338.771
where: short stacking energy: -125.182
Base-Backbone interact. energy: 0.797
local terms energy: -123.143372
where:
bonds (distance) C4'-P energy: -25.530
bonds (distance) P-C4' energy: -24.864
flat angles C4'-P-C4' energy: -25.788
flat angles P-C4'-P energy: -17.874
tors. eta vs tors. theta energy: -29.088
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -426.671731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.671731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.103586 (E_RNA)
where:
Base-Base interactions energy: -317.964
where: short stacking energy: -121.980
Base-Backbone interact. energy: -1.314
local terms energy: -115.825744
where:
bonds (distance) C4'-P energy: -18.799
bonds (distance) P-C4' energy: -21.147
flat angles C4'-P-C4' energy: -28.271
flat angles P-C4'-P energy: -18.336
tors. eta vs tors. theta energy: -29.273
Dist. restrs. and SS energy: 8.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -456.347975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.347975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.638366 (E_RNA)
where:
Base-Base interactions energy: -329.622
where: short stacking energy: -135.037
Base-Backbone interact. energy: -0.792
local terms energy: -134.140409
where:
bonds (distance) C4'-P energy: -26.262
bonds (distance) P-C4' energy: -29.551
flat angles C4'-P-C4' energy: -27.238
flat angles P-C4'-P energy: -10.133
tors. eta vs tors. theta energy: -40.956
Dist. restrs. and SS energy: 7.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -410.510634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.510634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.411638 (E_RNA)
where:
Base-Base interactions energy: -311.953
where: short stacking energy: -110.622
Base-Backbone interact. energy: 1.298
local terms energy: -102.756686
where:
bonds (distance) C4'-P energy: -25.727
bonds (distance) P-C4' energy: -6.764
flat angles C4'-P-C4' energy: -28.989
flat angles P-C4'-P energy: -21.151
tors. eta vs tors. theta energy: -20.126
Dist. restrs. and SS energy: 2.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -571.936658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.936658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.066249 (E_RNA)
where:
Base-Base interactions energy: -416.757
where: short stacking energy: -162.954
Base-Backbone interact. energy: -0.011
local terms energy: -155.298317
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -28.315
flat angles C4'-P-C4' energy: -31.429
flat angles P-C4'-P energy: -24.761
tors. eta vs tors. theta energy: -45.481
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: 7
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -576.124905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.124905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.266914 (E_RNA)
where:
Base-Base interactions energy: -425.469
where: short stacking energy: -167.942
Base-Backbone interact. energy: -0.627
local terms energy: -150.326487
where:
bonds (distance) C4'-P energy: -23.601
bonds (distance) P-C4' energy: -22.392
flat angles C4'-P-C4' energy: -34.325
flat angles P-C4'-P energy: -21.394
tors. eta vs tors. theta energy: -48.614
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -530.438925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.438925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.718608 (E_RNA)
where:
Base-Base interactions energy: -387.537
where: short stacking energy: -147.667
Base-Backbone interact. energy: -0.449
local terms energy: -142.732640
where:
bonds (distance) C4'-P energy: -25.648
bonds (distance) P-C4' energy: -27.244
flat angles C4'-P-C4' energy: -31.999
flat angles P-C4'-P energy: -24.361
tors. eta vs tors. theta energy: -33.481
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: 6
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -527.506237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.506237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.614230 (E_RNA)
where:
Base-Base interactions energy: -374.039
where: short stacking energy: -138.171
Base-Backbone interact. energy: 4.655
local terms energy: -159.230140
where:
bonds (distance) C4'-P energy: -32.767
bonds (distance) P-C4' energy: -30.326
flat angles C4'-P-C4' energy: -31.624
flat angles P-C4'-P energy: -26.145
tors. eta vs tors. theta energy: -38.368
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: 5, replica: 4
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -494.108106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.108106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.239065 (E_RNA)
where:
Base-Base interactions energy: -355.825
where: short stacking energy: -131.917
Base-Backbone interact. energy: -1.508
local terms energy: -138.905515
where:
bonds (distance) C4'-P energy: -17.558
bonds (distance) P-C4' energy: -31.179
flat angles C4'-P-C4' energy: -34.478
flat angles P-C4'-P energy: -19.676
tors. eta vs tors. theta energy: -36.014
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -509.741126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.741126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.954515 (E_RNA)
where:
Base-Base interactions energy: -372.141
where: short stacking energy: -143.788
Base-Backbone interact. energy: -0.712
local terms energy: -137.100774
where:
bonds (distance) C4'-P energy: -20.718
bonds (distance) P-C4' energy: -27.421
flat angles C4'-P-C4' energy: -29.949
flat angles P-C4'-P energy: -19.570
tors. eta vs tors. theta energy: -39.443
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: 7, replica: 8
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -442.607653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.607653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.567161 (E_RNA)
where:
Base-Base interactions energy: -325.940
where: short stacking energy: -125.068
Base-Backbone interact. energy: 0.290
local terms energy: -123.916565
where:
bonds (distance) C4'-P energy: -22.648
bonds (distance) P-C4' energy: -27.275
flat angles C4'-P-C4' energy: -24.692
flat angles P-C4'-P energy: -19.071
tors. eta vs tors. theta energy: -30.230
Dist. restrs. and SS energy: 6.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -420.454287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.454287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.812671 (E_RNA)
where:
Base-Base interactions energy: -311.446
where: short stacking energy: -105.861
Base-Backbone interact. energy: -0.524
local terms energy: -111.842651
where:
bonds (distance) C4'-P energy: -17.460
bonds (distance) P-C4' energy: -24.304
flat angles C4'-P-C4' energy: -22.149
flat angles P-C4'-P energy: -21.934
tors. eta vs tors. theta energy: -25.995
Dist. restrs. and SS energy: 3.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -453.110755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.110755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.709334 (E_RNA)
where:
Base-Base interactions energy: -331.107
where: short stacking energy: -123.886
Base-Backbone interact. energy: -1.297
local terms energy: -123.305337
where:
bonds (distance) C4'-P energy: -19.109
bonds (distance) P-C4' energy: -21.329
flat angles C4'-P-C4' energy: -28.022
flat angles P-C4'-P energy: -19.464
tors. eta vs tors. theta energy: -35.381
Dist. restrs. and SS energy: 2.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -447.352915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.352915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.222651 (E_RNA)
where:
Base-Base interactions energy: -330.949
where: short stacking energy: -133.175
Base-Backbone interact. energy: -1.764
local terms energy: -122.508997
where:
bonds (distance) C4'-P energy: -22.201
bonds (distance) P-C4' energy: -20.602
flat angles C4'-P-C4' energy: -30.614
flat angles P-C4'-P energy: -17.368
tors. eta vs tors. theta energy: -31.724
Dist. restrs. and SS energy: 7.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -578.803491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.803491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.993116 (E_RNA)
where:
Base-Base interactions energy: -420.412
where: short stacking energy: -164.235
Base-Backbone interact. energy: -0.001
local terms energy: -158.579941
where:
bonds (distance) C4'-P energy: -23.296
bonds (distance) P-C4' energy: -28.523
flat angles C4'-P-C4' energy: -31.908
flat angles P-C4'-P energy: -27.059
tors. eta vs tors. theta energy: -47.794
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: 3
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -577.832971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.832971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.071897 (E_RNA)
where:
Base-Base interactions energy: -416.570
where: short stacking energy: -165.516
Base-Backbone interact. energy: -0.159
local terms energy: -161.343795
where:
bonds (distance) C4'-P energy: -29.022
bonds (distance) P-C4' energy: -25.132
flat angles C4'-P-C4' energy: -29.745
flat angles P-C4'-P energy: -27.118
tors. eta vs tors. theta energy: -50.326
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -540.579454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.579454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.784883 (E_RNA)
where:
Base-Base interactions energy: -392.364
where: short stacking energy: -150.166
Base-Backbone interact. energy: 1.075
local terms energy: -149.496757
where:
bonds (distance) C4'-P energy: -26.429
bonds (distance) P-C4' energy: -28.955
flat angles C4'-P-C4' energy: -32.661
flat angles P-C4'-P energy: -24.170
tors. eta vs tors. theta energy: -37.282
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: 5
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -516.845054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.845054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.291241 (E_RNA)
where:
Base-Base interactions energy: -380.122
where: short stacking energy: -142.907
Base-Backbone interact. energy: -0.576
local terms energy: -136.593554
where:
bonds (distance) C4'-P energy: -26.456
bonds (distance) P-C4' energy: -28.388
flat angles C4'-P-C4' energy: -26.263
flat angles P-C4'-P energy: -20.604
tors. eta vs tors. theta energy: -34.882
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -520.847947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.847947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.007430 (E_RNA)
where:
Base-Base interactions energy: -394.370
where: short stacking energy: -147.954
Base-Backbone interact. energy: 2.420
local terms energy: -129.057983
where:
bonds (distance) C4'-P energy: -19.772
bonds (distance) P-C4' energy: -29.172
flat angles C4'-P-C4' energy: -24.903
flat angles P-C4'-P energy: -18.344
tors. eta vs tors. theta energy: -36.867
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -506.180300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.180300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.791782 (E_RNA)
where:
Base-Base interactions energy: -370.490
where: short stacking energy: -145.121
Base-Backbone interact. energy: 0.938
local terms energy: -137.239037
where:
bonds (distance) C4'-P energy: -25.114
bonds (distance) P-C4' energy: -27.983
flat angles C4'-P-C4' energy: -28.782
flat angles P-C4'-P energy: -17.929
tors. eta vs tors. theta energy: -37.431
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: 7, replica: 8
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -455.661106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.661106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.256732 (E_RNA)
where:
Base-Base interactions energy: -335.429
where: short stacking energy: -135.443
Base-Backbone interact. energy: -0.474
local terms energy: -129.354101
where:
bonds (distance) C4'-P energy: -23.730
bonds (distance) P-C4' energy: -26.223
flat angles C4'-P-C4' energy: -20.503
flat angles P-C4'-P energy: -20.812
tors. eta vs tors. theta energy: -38.086
Dist. restrs. and SS energy: 9.596 (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: 1
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -434.268348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.268348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.166493 (E_RNA)
where:
Base-Base interactions energy: -321.055
where: short stacking energy: -118.258
Base-Backbone interact. energy: 10.686
local terms energy: -129.797764
where:
bonds (distance) C4'-P energy: -28.332
bonds (distance) P-C4' energy: -24.781
flat angles C4'-P-C4' energy: -30.722
flat angles P-C4'-P energy: -16.616
tors. eta vs tors. theta energy: -29.346
Dist. restrs. and SS energy: 5.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -468.827031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.827031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.818082 (E_RNA)
where:
Base-Base interactions energy: -347.463
where: short stacking energy: -126.019
Base-Backbone interact. energy: -0.739
local terms energy: -122.615896
where:
bonds (distance) C4'-P energy: -22.859
bonds (distance) P-C4' energy: -19.968
flat angles C4'-P-C4' energy: -28.681
flat angles P-C4'-P energy: -16.679
tors. eta vs tors. theta energy: -34.429
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -449.680804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.680804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.822029 (E_RNA)
where:
Base-Base interactions energy: -324.204
where: short stacking energy: -128.657
Base-Backbone interact. energy: -0.059
local terms energy: -130.558835
where:
bonds (distance) C4'-P energy: -22.438
bonds (distance) P-C4' energy: -21.975
flat angles C4'-P-C4' energy: -28.385
flat angles P-C4'-P energy: -23.985
tors. eta vs tors. theta energy: -33.776
Dist. restrs. and SS energy: 5.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -580.134562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.134562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.296260 (E_RNA)
where:
Base-Base interactions energy: -421.269
where: short stacking energy: -165.794
Base-Backbone interact. energy: -0.181
local terms energy: -158.845449
where:
bonds (distance) C4'-P energy: -24.622
bonds (distance) P-C4' energy: -26.939
flat angles C4'-P-C4' energy: -34.087
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -49.783
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -579.801533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.801533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.820912 (E_RNA)
where:
Base-Base interactions energy: -412.521
where: short stacking energy: -158.345
Base-Backbone interact. energy: -0.042
local terms energy: -167.257822
where:
bonds (distance) C4'-P energy: -27.557
bonds (distance) P-C4' energy: -29.983
flat angles C4'-P-C4' energy: -31.346
flat angles P-C4'-P energy: -29.453
tors. eta vs tors. theta energy: -48.918
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: 3, replica: 6
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -548.016433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.016433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.474165 (E_RNA)
where:
Base-Base interactions energy: -400.087
where: short stacking energy: -152.923
Base-Backbone interact. energy: 1.095
local terms energy: -149.481761
where:
bonds (distance) C4'-P energy: -27.187
bonds (distance) P-C4' energy: -32.492
flat angles C4'-P-C4' energy: -28.872
flat angles P-C4'-P energy: -24.777
tors. eta vs tors. theta energy: -36.154
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -521.821466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.821466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.038730 (E_RNA)
where:
Base-Base interactions energy: -387.457
where: short stacking energy: -150.621
Base-Backbone interact. energy: -0.075
local terms energy: -135.187700
where:
bonds (distance) C4'-P energy: -23.268
bonds (distance) P-C4' energy: -18.801
flat angles C4'-P-C4' energy: -32.751
flat angles P-C4'-P energy: -21.344
tors. eta vs tors. theta energy: -39.024
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -528.164979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.164979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.448004 (E_RNA)
where:
Base-Base interactions energy: -390.826
where: short stacking energy: -146.083
Base-Backbone interact. energy: 2.516
local terms energy: -140.137834
where:
bonds (distance) C4'-P energy: -21.198
bonds (distance) P-C4' energy: -28.143
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -23.225
tors. eta vs tors. theta energy: -37.079
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: 4
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -507.642689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.642689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.509096 (E_RNA)
where:
Base-Base interactions energy: -373.493
where: short stacking energy: -139.316
Base-Backbone interact. energy: -0.615
local terms energy: -134.401105
where:
bonds (distance) C4'-P energy: -31.957
bonds (distance) P-C4' energy: -18.686
flat angles C4'-P-C4' energy: -26.593
flat angles P-C4'-P energy: -20.548
tors. eta vs tors. theta energy: -36.617
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -430.934865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.934865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.229381 (E_RNA)
where:
Base-Base interactions energy: -309.440
where: short stacking energy: -109.929
Base-Backbone interact. energy: -0.789
local terms energy: -123.999878
where:
bonds (distance) C4'-P energy: -23.875
bonds (distance) P-C4' energy: -22.555
flat angles C4'-P-C4' energy: -24.796
flat angles P-C4'-P energy: -24.648
tors. eta vs tors. theta energy: -28.127
Dist. restrs. and SS energy: 3.295 (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: 63
Temperature: 1.250000
Total energy: -467.387623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.387623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.727708 (E_RNA)
where:
Base-Base interactions energy: -346.213
where: short stacking energy: -130.357
Base-Backbone interact. energy: 3.701
local terms energy: -126.216202
where:
bonds (distance) C4'-P energy: -16.625
bonds (distance) P-C4' energy: -26.012
flat angles C4'-P-C4' energy: -30.144
flat angles P-C4'-P energy: -19.146
tors. eta vs tors. theta energy: -34.289
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -408.014449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.014449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.414951 (E_RNA)
where:
Base-Base interactions energy: -293.189
where: short stacking energy: -110.236
Base-Backbone interact. energy: 3.535
local terms energy: -122.761202
where:
bonds (distance) C4'-P energy: -25.538
bonds (distance) P-C4' energy: -26.571
flat angles C4'-P-C4' energy: -24.076
flat angles P-C4'-P energy: -15.695
tors. eta vs tors. theta energy: -30.880
Dist. restrs. and SS energy: 4.401 (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: 2
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -440.605986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.605986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.051151 (E_RNA)
where:
Base-Base interactions energy: -333.297
where: short stacking energy: -120.840
Base-Backbone interact. energy: -0.013
local terms energy: -109.741301
where:
bonds (distance) C4'-P energy: -18.831
bonds (distance) P-C4' energy: -24.639
flat angles C4'-P-C4' energy: -24.980
flat angles P-C4'-P energy: -11.334
tors. eta vs tors. theta energy: -29.957
Dist. restrs. and SS energy: 2.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -588.534513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.534513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.558131 (E_RNA)
where:
Base-Base interactions energy: -430.080
where: short stacking energy: -170.406
Base-Backbone interact. energy: -0.126
local terms energy: -158.352462
where:
bonds (distance) C4'-P energy: -27.367
bonds (distance) P-C4' energy: -25.112
flat angles C4'-P-C4' energy: -32.743
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -50.529
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: 3
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -574.562244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.562244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.079967 (E_RNA)
where:
Base-Base interactions energy: -406.789
where: short stacking energy: -160.968
Base-Backbone interact. energy: -0.579
local terms energy: -167.712913
where:
bonds (distance) C4'-P energy: -29.410
bonds (distance) P-C4' energy: -30.510
flat angles C4'-P-C4' energy: -31.831
flat angles P-C4'-P energy: -25.518
tors. eta vs tors. theta energy: -50.444
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: 6
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -548.136530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.136530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.156456 (E_RNA)
where:
Base-Base interactions energy: -395.029
where: short stacking energy: -158.405
Base-Backbone interact. energy: -0.921
local terms energy: -153.206381
where:
bonds (distance) C4'-P energy: -21.764
bonds (distance) P-C4' energy: -30.860
flat angles C4'-P-C4' energy: -34.149
flat angles P-C4'-P energy: -25.458
tors. eta vs tors. theta energy: -40.974
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -525.887215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.887215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.102381 (E_RNA)
where:
Base-Base interactions energy: -390.782
where: short stacking energy: -152.323
Base-Backbone interact. energy: 0.961
local terms energy: -138.429049
where:
bonds (distance) C4'-P energy: -29.253
bonds (distance) P-C4' energy: -22.983
flat angles C4'-P-C4' energy: -29.551
flat angles P-C4'-P energy: -17.930
tors. eta vs tors. theta energy: -38.712
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -528.177126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.177126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.410967 (E_RNA)
where:
Base-Base interactions energy: -383.207
where: short stacking energy: -137.805
Base-Backbone interact. energy: -0.201
local terms energy: -145.002622
where:
bonds (distance) C4'-P energy: -27.677
bonds (distance) P-C4' energy: -26.050
flat angles C4'-P-C4' energy: -33.486
flat angles P-C4'-P energy: -21.731
tors. eta vs tors. theta energy: -36.060
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -488.330052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.330052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.944495 (E_RNA)
where:
Base-Base interactions energy: -356.811
where: short stacking energy: -135.876
Base-Backbone interact. energy: -1.096
local terms energy: -132.037847
where:
bonds (distance) C4'-P energy: -21.585
bonds (distance) P-C4' energy: -29.415
flat angles C4'-P-C4' energy: -26.446
flat angles P-C4'-P energy: -17.448
tors. eta vs tors. theta energy: -37.144
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -486.395561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.395561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.086233 (E_RNA)
where:
Base-Base interactions energy: -360.585
where: short stacking energy: -129.313
Base-Backbone interact. energy: -0.500
local terms energy: -126.001414
where:
bonds (distance) C4'-P energy: -26.298
bonds (distance) P-C4' energy: -27.012
flat angles C4'-P-C4' energy: -27.688
flat angles P-C4'-P energy: -14.544
tors. eta vs tors. theta energy: -30.460
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: 8, replica: 8
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -453.891011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.891011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.690944 (E_RNA)
where:
Base-Base interactions energy: -334.516
where: short stacking energy: -128.443
Base-Backbone interact. energy: -0.910
local terms energy: -123.264352
where:
bonds (distance) C4'-P energy: -13.736
bonds (distance) P-C4' energy: -26.999
flat angles C4'-P-C4' energy: -27.371
flat angles P-C4'-P energy: -20.035
tors. eta vs tors. theta energy: -35.123
Dist. restrs. and SS energy: 4.800 (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: 2
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -451.882448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.882448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.278108 (E_RNA)
where:
Base-Base interactions energy: -330.352
where: short stacking energy: -119.480
Base-Backbone interact. energy: -0.045
local terms energy: -123.881071
where:
bonds (distance) C4'-P energy: -20.960
bonds (distance) P-C4' energy: -28.022
flat angles C4'-P-C4' energy: -24.677
flat angles P-C4'-P energy: -14.370
tors. eta vs tors. theta energy: -35.852
Dist. restrs. and SS energy: 2.396 (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: 1
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -384.624162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.624162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.698196 (E_RNA)
where:
Base-Base interactions energy: -299.497
where: short stacking energy: -112.330
Base-Backbone interact. energy: 0.622
local terms energy: -93.823150
where:
bonds (distance) C4'-P energy: -16.496
bonds (distance) P-C4' energy: -13.878
flat angles C4'-P-C4' energy: -21.680
flat angles P-C4'-P energy: -19.319
tors. eta vs tors. theta energy: -22.450
Dist. restrs. and SS energy: 8.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -590.065145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.065145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.271647 (E_RNA)
where:
Base-Base interactions energy: -429.478
where: short stacking energy: -167.921
Base-Backbone interact. energy: -0.135
local terms energy: -160.658761
where:
bonds (distance) C4'-P energy: -25.755
bonds (distance) P-C4' energy: -31.015
flat angles C4'-P-C4' energy: -33.399
flat angles P-C4'-P energy: -21.538
tors. eta vs tors. theta energy: -48.952
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -580.665207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.665207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.881324 (E_RNA)
where:
Base-Base interactions energy: -421.638
where: short stacking energy: -164.276
Base-Backbone interact. energy: -0.042
local terms energy: -159.201092
where:
bonds (distance) C4'-P energy: -27.444
bonds (distance) P-C4' energy: -24.725
flat angles C4'-P-C4' energy: -34.108
flat angles P-C4'-P energy: -24.036
tors. eta vs tors. theta energy: -48.889
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -545.241528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.241528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.195250 (E_RNA)
where:
Base-Base interactions energy: -394.767
where: short stacking energy: -148.810
Base-Backbone interact. energy: -0.080
local terms energy: -151.348215
where:
bonds (distance) C4'-P energy: -28.262
bonds (distance) P-C4' energy: -29.760
flat angles C4'-P-C4' energy: -31.428
flat angles P-C4'-P energy: -21.523
tors. eta vs tors. theta energy: -40.375
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: 4, replica: 5
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -525.218231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.218231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.929461 (E_RNA)
where:
Base-Base interactions energy: -383.978
where: short stacking energy: -151.356
Base-Backbone interact. energy: 1.818
local terms energy: -145.769653
where:
bonds (distance) C4'-P energy: -25.946
bonds (distance) P-C4' energy: -27.992
flat angles C4'-P-C4' energy: -29.545
flat angles P-C4'-P energy: -22.486
tors. eta vs tors. theta energy: -39.802
Dist. restrs. and SS energy: 2.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -516.353636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.353636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.091831 (E_RNA)
where:
Base-Base interactions energy: -383.314
where: short stacking energy: -148.378
Base-Backbone interact. energy: 0.535
local terms energy: -134.312523
where:
bonds (distance) C4'-P energy: -25.536
bonds (distance) P-C4' energy: -23.147
flat angles C4'-P-C4' energy: -25.368
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -37.974
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: 9
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -504.332247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.332247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.547432 (E_RNA)
where:
Base-Base interactions energy: -377.370
where: short stacking energy: -139.452
Base-Backbone interact. energy: 2.546
local terms energy: -130.724280
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -29.170
flat angles C4'-P-C4' energy: -22.841
flat angles P-C4'-P energy: -18.912
tors. eta vs tors. theta energy: -34.920
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -472.635126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.635126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.140650 (E_RNA)
where:
Base-Base interactions energy: -349.206
where: short stacking energy: -119.387
Base-Backbone interact. energy: -0.619
local terms energy: -125.315580
where:
bonds (distance) C4'-P energy: -20.609
bonds (distance) P-C4' energy: -24.997
flat angles C4'-P-C4' energy: -23.259
flat angles P-C4'-P energy: -23.760
tors. eta vs tors. theta energy: -32.692
Dist. restrs. and SS energy: 2.506 (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: 2
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -467.350127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.350127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.496562 (E_RNA)
where:
Base-Base interactions energy: -339.066
where: short stacking energy: -130.751
Base-Backbone interact. energy: -0.169
local terms energy: -132.261908
where:
bonds (distance) C4'-P energy: -22.194
bonds (distance) P-C4' energy: -19.304
flat angles C4'-P-C4' energy: -33.190
flat angles P-C4'-P energy: -18.880
tors. eta vs tors. theta energy: -38.695
Dist. restrs. and SS energy: 4.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -452.613648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.613648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.343056 (E_RNA)
where:
Base-Base interactions energy: -326.523
where: short stacking energy: -126.212
Base-Backbone interact. energy: -1.447
local terms energy: -133.372995
where:
bonds (distance) C4'-P energy: -17.933
bonds (distance) P-C4' energy: -25.862
flat angles C4'-P-C4' energy: -33.887
flat angles P-C4'-P energy: -21.759
tors. eta vs tors. theta energy: -33.932
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: 10, replica: 1
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -394.933912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.933912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.389364 (E_RNA)
where:
Base-Base interactions energy: -287.027
where: short stacking energy: -108.503
Base-Backbone interact. energy: 1.110
local terms energy: -118.472046
where:
bonds (distance) C4'-P energy: -27.341
bonds (distance) P-C4' energy: -21.984
flat angles C4'-P-C4' energy: -28.091
flat angles P-C4'-P energy: -12.166
tors. eta vs tors. theta energy: -28.890
Dist. restrs. and SS energy: 9.455 (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: 3
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -576.534880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.534880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.687786 (E_RNA)
where:
Base-Base interactions energy: -422.825
where: short stacking energy: -164.751
Base-Backbone interact. energy: -0.250
local terms energy: -153.612272
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -24.612
flat angles C4'-P-C4' energy: -33.788
flat angles P-C4'-P energy: -23.680
tors. eta vs tors. theta energy: -46.346
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -584.777244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.777244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.146467 (E_RNA)
where:
Base-Base interactions energy: -427.468
where: short stacking energy: -171.393
Base-Backbone interact. energy: -0.000
local terms energy: -157.678287
where:
bonds (distance) C4'-P energy: -27.597
bonds (distance) P-C4' energy: -24.757
flat angles C4'-P-C4' energy: -33.756
flat angles P-C4'-P energy: -23.314
tors. eta vs tors. theta energy: -48.254
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -543.714465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.714465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.791208 (E_RNA)
where:
Base-Base interactions energy: -401.544
where: short stacking energy: -151.754
Base-Backbone interact. energy: -0.364
local terms energy: -141.882527
where:
bonds (distance) C4'-P energy: -23.292
bonds (distance) P-C4' energy: -26.130
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -22.704
tors. eta vs tors. theta energy: -39.786
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: 4, replica: 5
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -536.535933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.535933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.476264 (E_RNA)
where:
Base-Base interactions energy: -389.867
where: short stacking energy: -157.786
Base-Backbone interact. energy: -0.128
local terms energy: -148.481257
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -27.354
flat angles C4'-P-C4' energy: -31.956
flat angles P-C4'-P energy: -22.377
tors. eta vs tors. theta energy: -38.933
Dist. restrs. and SS energy: 1.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -514.314569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.314569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.044811 (E_RNA)
where:
Base-Base interactions energy: -380.812
where: short stacking energy: -142.969
Base-Backbone interact. energy: -0.327
local terms energy: -133.906198
where:
bonds (distance) C4'-P energy: -24.088
bonds (distance) P-C4' energy: -28.960
flat angles C4'-P-C4' energy: -26.939
flat angles P-C4'-P energy: -17.265
tors. eta vs tors. theta energy: -36.654
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: 9
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -512.474094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.474094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.137665 (E_RNA)
where:
Base-Base interactions energy: -378.397
where: short stacking energy: -140.426
Base-Backbone interact. energy: 1.400
local terms energy: -136.140617
where:
bonds (distance) C4'-P energy: -21.642
bonds (distance) P-C4' energy: -32.080
flat angles C4'-P-C4' energy: -28.860
flat angles P-C4'-P energy: -15.818
tors. eta vs tors. theta energy: -37.739
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: 7, replica: 2
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -461.244632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.244632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.850923 (E_RNA)
where:
Base-Base interactions energy: -334.489
where: short stacking energy: -129.673
Base-Backbone interact. energy: -0.014
local terms energy: -130.347129
where:
bonds (distance) C4'-P energy: -31.825
bonds (distance) P-C4' energy: -17.443
flat angles C4'-P-C4' energy: -26.299
flat angles P-C4'-P energy: -16.769
tors. eta vs tors. theta energy: -38.011
Dist. restrs. and SS energy: 3.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -455.646369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.646369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.227851 (E_RNA)
where:
Base-Base interactions energy: -343.469
where: short stacking energy: -129.221
Base-Backbone interact. energy: 0.647
local terms energy: -113.405388
where:
bonds (distance) C4'-P energy: -23.805
bonds (distance) P-C4' energy: -20.647
flat angles C4'-P-C4' energy: -25.663
flat angles P-C4'-P energy: -14.116
tors. eta vs tors. theta energy: -29.175
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -432.720549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.720549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.107271 (E_RNA)
where:
Base-Base interactions energy: -309.973
where: short stacking energy: -105.313
Base-Backbone interact. energy: 2.441
local terms energy: -129.575453
where:
bonds (distance) C4'-P energy: -28.388
bonds (distance) P-C4' energy: -31.088
flat angles C4'-P-C4' energy: -27.591
flat angles P-C4'-P energy: -12.835
tors. eta vs tors. theta energy: -29.674
Dist. restrs. and SS energy: 4.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -357.210273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.210273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.868108 (E_RNA)
where:
Base-Base interactions energy: -256.216
where: short stacking energy: -93.574
Base-Backbone interact. energy: -0.193
local terms energy: -107.458825
where:
bonds (distance) C4'-P energy: -15.349
bonds (distance) P-C4' energy: -25.273
flat angles C4'-P-C4' energy: -28.747
flat angles P-C4'-P energy: -16.022
tors. eta vs tors. theta energy: -22.069
Dist. restrs. and SS energy: 6.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -583.125164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.125164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.525127 (E_RNA)
where:
Base-Base interactions energy: -426.220
where: short stacking energy: -168.615
Base-Backbone interact. energy: -0.042
local terms energy: -157.262982
where:
bonds (distance) C4'-P energy: -27.266
bonds (distance) P-C4' energy: -28.277
flat angles C4'-P-C4' energy: -30.843
flat angles P-C4'-P energy: -23.541
tors. eta vs tors. theta energy: -47.335
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -580.113274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.113274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.303011 (E_RNA)
where:
Base-Base interactions energy: -420.183
where: short stacking energy: -161.453
Base-Backbone interact. energy: -0.076
local terms energy: -160.043796
where:
bonds (distance) C4'-P energy: -30.274
bonds (distance) P-C4' energy: -27.639
flat angles C4'-P-C4' energy: -31.425
flat angles P-C4'-P energy: -24.585
tors. eta vs tors. theta energy: -46.121
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -539.104948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.104948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.375763 (E_RNA)
where:
Base-Base interactions energy: -394.950
where: short stacking energy: -147.967
Base-Backbone interact. energy: 1.625
local terms energy: -146.050942
where:
bonds (distance) C4'-P energy: -25.369
bonds (distance) P-C4' energy: -32.911
flat angles C4'-P-C4' energy: -28.526
flat angles P-C4'-P energy: -22.194
tors. eta vs tors. theta energy: -37.051
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -524.481592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.481592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.731590 (E_RNA)
where:
Base-Base interactions energy: -397.067
where: short stacking energy: -149.869
Base-Backbone interact. energy: -0.521
local terms energy: -127.143759
where:
bonds (distance) C4'-P energy: -19.408
bonds (distance) P-C4' energy: -24.472
flat angles C4'-P-C4' energy: -27.293
flat angles P-C4'-P energy: -16.732
tors. eta vs tors. theta energy: -39.239
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -523.809158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.809158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.092068 (E_RNA)
where:
Base-Base interactions energy: -382.310
where: short stacking energy: -146.127
Base-Backbone interact. energy: -0.634
local terms energy: -142.147586
where:
bonds (distance) C4'-P energy: -27.775
bonds (distance) P-C4' energy: -22.635
flat angles C4'-P-C4' energy: -29.480
flat angles P-C4'-P energy: -20.357
tors. eta vs tors. theta energy: -41.901
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -484.845083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.845083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.423063 (E_RNA)
where:
Base-Base interactions energy: -350.605
where: short stacking energy: -127.909
Base-Backbone interact. energy: 1.282
local terms energy: -136.100488
where:
bonds (distance) C4'-P energy: -25.005
bonds (distance) P-C4' energy: -30.047
flat angles C4'-P-C4' energy: -31.948
flat angles P-C4'-P energy: -17.515
tors. eta vs tors. theta energy: -31.585
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -495.322050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.322050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.739190 (E_RNA)
where:
Base-Base interactions energy: -373.306
where: short stacking energy: -138.209
Base-Backbone interact. energy: 0.611
local terms energy: -126.044801
where:
bonds (distance) C4'-P energy: -27.625
bonds (distance) P-C4' energy: -21.888
flat angles C4'-P-C4' energy: -27.260
flat angles P-C4'-P energy: -14.112
tors. eta vs tors. theta energy: -35.160
Dist. restrs. and SS energy: 3.417 (S_DIST_RNA)
chem. 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: -416.709125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.709125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.604365 (E_RNA)
where:
Base-Base interactions energy: -302.896
where: short stacking energy: -114.067
Base-Backbone interact. energy: -0.615
local terms energy: -118.607725
where:
bonds (distance) C4'-P energy: -19.297
bonds (distance) P-C4' energy: -26.538
flat angles C4'-P-C4' energy: -24.570
flat angles P-C4'-P energy: -16.708
tors. eta vs tors. theta energy: -31.495
Dist. restrs. and SS energy: 4.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -461.220739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.220739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.611095 (E_RNA)
where:
Base-Base interactions energy: -335.714
where: short stacking energy: -123.669
Base-Backbone interact. energy: -0.915
local terms energy: -128.982767
where:
bonds (distance) C4'-P energy: -26.935
bonds (distance) P-C4' energy: -23.321
flat angles C4'-P-C4' energy: -28.161
flat angles P-C4'-P energy: -18.023
tors. eta vs tors. theta energy: -32.543
Dist. restrs. and SS energy: 4.390 (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: 1
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -364.171599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.171599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.511341 (E_RNA)
where:
Base-Base interactions energy: -265.628
where: short stacking energy: -100.014
Base-Backbone interact. energy: -0.304
local terms energy: -107.579767
where:
bonds (distance) C4'-P energy: -26.860
bonds (distance) P-C4' energy: -24.826
flat angles C4'-P-C4' energy: -19.454
flat angles P-C4'-P energy: -14.404
tors. eta vs tors. theta energy: -22.036
Dist. restrs. and SS energy: 9.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -581.505248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.505248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.596818 (E_RNA)
where:
Base-Base interactions energy: -417.996
where: short stacking energy: -162.854
Base-Backbone interact. energy: -0.001
local terms energy: -163.599864
where:
bonds (distance) C4'-P energy: -29.697
bonds (distance) P-C4' energy: -29.400
flat angles C4'-P-C4' energy: -29.924
flat angles P-C4'-P energy: -25.946
tors. eta vs tors. theta energy: -48.633
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: 3
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -570.811800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.811800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.960625 (E_RNA)
where:
Base-Base interactions energy: -418.629
where: short stacking energy: -168.449
Base-Backbone interact. energy: -0.242
local terms energy: -152.089558
where:
bonds (distance) C4'-P energy: -22.730
bonds (distance) P-C4' energy: -22.930
flat angles C4'-P-C4' energy: -31.738
flat angles P-C4'-P energy: -25.516
tors. eta vs tors. theta energy: -49.176
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -544.838599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.838599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.592221 (E_RNA)
where:
Base-Base interactions energy: -400.828
where: short stacking energy: -155.001
Base-Backbone interact. energy: 3.379
local terms energy: -148.144064
where:
bonds (distance) C4'-P energy: -29.550
bonds (distance) P-C4' energy: -30.816
flat angles C4'-P-C4' energy: -27.726
flat angles P-C4'-P energy: -20.656
tors. eta vs tors. theta energy: -39.397
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -539.998502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.998502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.708887 (E_RNA)
where:
Base-Base interactions energy: -404.801
where: short stacking energy: -151.853
Base-Backbone interact. energy: -0.506
local terms energy: -135.401363
where:
bonds (distance) C4'-P energy: -22.890
bonds (distance) P-C4' energy: -25.140
flat angles C4'-P-C4' energy: -26.946
flat angles P-C4'-P energy: -22.550
tors. eta vs tors. theta energy: -37.875
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: 5, replica: 5
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -501.176774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.176774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.257231 (E_RNA)
where:
Base-Base interactions energy: -375.276
where: short stacking energy: -136.316
Base-Backbone interact. energy: -0.313
local terms energy: -126.668394
where:
bonds (distance) C4'-P energy: -20.070
bonds (distance) P-C4' energy: -25.645
flat angles C4'-P-C4' energy: -27.407
flat angles P-C4'-P energy: -15.888
tors. eta vs tors. theta energy: -37.658
Dist. restrs. and SS energy: 1.080 (S_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: 68
Temperature: 1.150000
Total energy: -483.414244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.414244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.261131 (E_RNA)
where:
Base-Base interactions energy: -348.298
where: short stacking energy: -138.059
Base-Backbone interact. energy: -0.053
local terms energy: -139.910589
where:
bonds (distance) C4'-P energy: -27.150
bonds (distance) P-C4' energy: -28.571
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -16.198
tors. eta vs tors. theta energy: -39.516
Dist. restrs. and SS energy: 4.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -480.387528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.387528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.341303 (E_RNA)
where:
Base-Base interactions energy: -355.470
where: short stacking energy: -137.018
Base-Backbone interact. energy: 0.177
local terms energy: -128.047856
where:
bonds (distance) C4'-P energy: -19.688
bonds (distance) P-C4' energy: -29.630
flat angles C4'-P-C4' energy: -23.386
flat angles P-C4'-P energy: -22.261
tors. eta vs tors. theta energy: -33.083
Dist. restrs. and SS energy: 2.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -430.668243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.668243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.611218 (E_RNA)
where:
Base-Base interactions energy: -316.257
where: short stacking energy: -122.734
Base-Backbone interact. energy: -0.602
local terms energy: -126.751898
where:
bonds (distance) C4'-P energy: -22.889
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -25.295
flat angles P-C4'-P energy: -13.230
tors. eta vs tors. theta energy: -34.732
Dist. restrs. and SS energy: 12.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -469.275650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.275650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.008882 (E_RNA)
where:
Base-Base interactions energy: -346.298
where: short stacking energy: -129.085
Base-Backbone interact. energy: 0.601
local terms energy: -124.312432
where:
bonds (distance) C4'-P energy: -24.188
bonds (distance) P-C4' energy: -22.151
flat angles C4'-P-C4' energy: -24.604
flat angles P-C4'-P energy: -19.343
tors. eta vs tors. theta energy: -34.027
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -384.403745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.403745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.671314 (E_RNA)
where:
Base-Base interactions energy: -298.814
where: short stacking energy: -111.311
Base-Backbone interact. energy: 4.347
local terms energy: -95.204536
where:
bonds (distance) C4'-P energy: -19.647
bonds (distance) P-C4' energy: -18.403
flat angles C4'-P-C4' energy: -21.916
flat angles P-C4'-P energy: -17.752
tors. eta vs tors. theta energy: -17.487
Dist. restrs. and SS energy: 5.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -585.025953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.025953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.164232 (E_RNA)
where:
Base-Base interactions energy: -420.709
where: short stacking energy: -169.538
Base-Backbone interact. energy: -0.016
local terms energy: -166.338017
where:
bonds (distance) C4'-P energy: -29.183
bonds (distance) P-C4' energy: -32.102
flat angles C4'-P-C4' energy: -34.711
flat angles P-C4'-P energy: -23.865
tors. eta vs tors. theta energy: -46.477
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -580.288232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.288232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.601160 (E_RNA)
where:
Base-Base interactions energy: -417.323
where: short stacking energy: -167.552
Base-Backbone interact. energy: -0.400
local terms energy: -163.450646
where:
bonds (distance) C4'-P energy: -27.095
bonds (distance) P-C4' energy: -29.118
flat angles C4'-P-C4' energy: -35.814
flat angles P-C4'-P energy: -20.842
tors. eta vs tors. theta energy: -50.581
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -543.071864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.071864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.856898 (E_RNA)
where:
Base-Base interactions energy: -400.978
where: short stacking energy: -157.148
Base-Backbone interact. energy: -1.136
local terms energy: -143.133421
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -28.259
flat angles C4'-P-C4' energy: -27.300
flat angles P-C4'-P energy: -20.713
tors. eta vs tors. theta energy: -40.375
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -530.390471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.390471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.692227 (E_RNA)
where:
Base-Base interactions energy: -388.781
where: short stacking energy: -150.122
Base-Backbone interact. energy: 0.925
local terms energy: -142.836269
where:
bonds (distance) C4'-P energy: -28.524
bonds (distance) P-C4' energy: -29.509
flat angles C4'-P-C4' energy: -29.683
flat angles P-C4'-P energy: -20.461
tors. eta vs tors. theta energy: -34.659
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -505.796366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.796366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.289637 (E_RNA)
where:
Base-Base interactions energy: -368.365
where: short stacking energy: -127.911
Base-Backbone interact. energy: 1.553
local terms energy: -140.477634
where:
bonds (distance) C4'-P energy: -20.988
bonds (distance) P-C4' energy: -32.124
flat angles C4'-P-C4' energy: -33.032
flat angles P-C4'-P energy: -22.802
tors. eta vs tors. theta energy: -31.532
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -502.179698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.179698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.195080 (E_RNA)
where:
Base-Base interactions energy: -369.547
where: short stacking energy: -140.950
Base-Backbone interact. energy: 7.463
local terms energy: -141.111097
where:
bonds (distance) C4'-P energy: -25.672
bonds (distance) P-C4' energy: -32.113
flat angles C4'-P-C4' energy: -31.615
flat angles P-C4'-P energy: -18.794
tors. eta vs tors. theta energy: -32.918
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -484.028894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.028894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.930222 (E_RNA)
where:
Base-Base interactions energy: -359.456
where: short stacking energy: -149.743
Base-Backbone interact. energy: 1.285
local terms energy: -129.917148
where:
bonds (distance) C4'-P energy: -25.751
bonds (distance) P-C4' energy: -18.457
flat angles C4'-P-C4' energy: -26.428
flat angles P-C4'-P energy: -18.573
tors. eta vs tors. theta energy: -40.708
Dist. restrs. and SS energy: 3.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -468.628887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.628887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.749612 (E_RNA)
where:
Base-Base interactions energy: -363.143
where: short stacking energy: -131.629
Base-Backbone interact. energy: 1.901
local terms energy: -107.507607
where:
bonds (distance) C4'-P energy: -12.559
bonds (distance) P-C4' energy: -16.106
flat angles C4'-P-C4' energy: -27.224
flat angles P-C4'-P energy: -16.898
tors. eta vs tors. theta energy: -34.721
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: 9, replica: 8
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -412.686844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.686844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.418899 (E_RNA)
where:
Base-Base interactions energy: -300.381
where: short stacking energy: -116.800
Base-Backbone interact. energy: -1.058
local terms energy: -127.363662
where:
bonds (distance) C4'-P energy: -24.003
bonds (distance) P-C4' energy: -25.004
flat angles C4'-P-C4' energy: -32.672
flat angles P-C4'-P energy: -16.024
tors. eta vs tors. theta energy: -29.661
Dist. restrs. and SS energy: 15.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -394.364727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.364727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.797862 (E_RNA)
where:
Base-Base interactions energy: -289.317
where: short stacking energy: -109.219
Base-Backbone interact. energy: -1.245
local terms energy: -115.235807
where:
bonds (distance) C4'-P energy: -25.479
bonds (distance) P-C4' energy: -22.784
flat angles C4'-P-C4' energy: -21.001
flat angles P-C4'-P energy: -14.666
tors. eta vs tors. theta energy: -31.306
Dist. restrs. and SS energy: 11.433 (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: 3
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -581.690019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.690019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.714254 (E_RNA)
where:
Base-Base interactions energy: -418.933
where: short stacking energy: -162.731
Base-Backbone interact. energy: -0.004
local terms energy: -162.778194
where:
bonds (distance) C4'-P energy: -28.141
bonds (distance) P-C4' energy: -28.069
flat angles C4'-P-C4' energy: -35.762
flat angles P-C4'-P energy: -22.943
tors. eta vs tors. theta energy: -47.864
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: 7
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -584.354902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.354902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.445941 (E_RNA)
where:
Base-Base interactions energy: -423.709
where: short stacking energy: -170.288
Base-Backbone interact. energy: -0.133
local terms energy: -160.604416
where:
bonds (distance) C4'-P energy: -28.813
bonds (distance) P-C4' energy: -27.786
flat angles C4'-P-C4' energy: -30.467
flat angles P-C4'-P energy: -23.059
tors. eta vs tors. theta energy: -50.479
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: 6
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -528.313491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.313491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.171893 (E_RNA)
where:
Base-Base interactions energy: -389.000
where: short stacking energy: -150.831
Base-Backbone interact. energy: -0.579
local terms energy: -140.592812
where:
bonds (distance) C4'-P energy: -24.127
bonds (distance) P-C4' energy: -27.832
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -24.303
tors. eta vs tors. theta energy: -34.108
Dist. restrs. and SS energy: 1.858 (S_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: 70
Temperature: 1.050000
Total energy: -537.581453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.581453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.804862 (E_RNA)
where:
Base-Base interactions energy: -400.185
where: short stacking energy: -153.120
Base-Backbone interact. energy: 1.273
local terms energy: -139.893258
where:
bonds (distance) C4'-P energy: -26.190
bonds (distance) P-C4' energy: -19.033
flat angles C4'-P-C4' energy: -31.572
flat angles P-C4'-P energy: -21.711
tors. eta vs tors. theta energy: -41.387
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -526.521926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.521926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.130473 (E_RNA)
where:
Base-Base interactions energy: -378.992
where: short stacking energy: -146.623
Base-Backbone interact. energy: -0.616
local terms energy: -147.522315
where:
bonds (distance) C4'-P energy: -30.545
bonds (distance) P-C4' energy: -25.412
flat angles C4'-P-C4' energy: -30.479
flat angles P-C4'-P energy: -21.796
tors. eta vs tors. theta energy: -39.291
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -498.626848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.626848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.167601 (E_RNA)
where:
Base-Base interactions energy: -373.342
where: short stacking energy: -139.794
Base-Backbone interact. energy: -0.347
local terms energy: -125.478676
where:
bonds (distance) C4'-P energy: -20.008
bonds (distance) P-C4' energy: -26.575
flat angles C4'-P-C4' energy: -27.388
flat angles P-C4'-P energy: -17.161
tors. eta vs tors. theta energy: -34.346
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: 2
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -468.414627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.414627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.160672 (E_RNA)
where:
Base-Base interactions energy: -327.184
where: short stacking energy: -128.452
Base-Backbone interact. energy: 1.457
local terms energy: -144.433808
where:
bonds (distance) C4'-P energy: -26.794
bonds (distance) P-C4' energy: -28.261
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -26.304
tors. eta vs tors. theta energy: -31.464
Dist. restrs. and SS energy: 1.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -457.449192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.449192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.449881 (E_RNA)
where:
Base-Base interactions energy: -329.499
where: short stacking energy: -119.935
Base-Backbone interact. energy: 1.537
local terms energy: -132.488040
where:
bonds (distance) C4'-P energy: -25.099
bonds (distance) P-C4' energy: -30.066
flat angles C4'-P-C4' energy: -26.316
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -28.934
Dist. restrs. and SS energy: 3.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -375.220104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.220104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.390412 (E_RNA)
where:
Base-Base interactions energy: -258.734
where: short stacking energy: -97.007
Base-Backbone interact. energy: 0.232
local terms energy: -122.888514
where:
bonds (distance) C4'-P energy: -25.538
bonds (distance) P-C4' energy: -28.292
flat angles C4'-P-C4' energy: -28.310
flat angles P-C4'-P energy: -11.212
tors. eta vs tors. theta energy: -29.537
Dist. restrs. and SS energy: 6.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -393.931050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.931050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.207254 (E_RNA)
where:
Base-Base interactions energy: -295.597
where: short stacking energy: -112.618
Base-Backbone interact. energy: -1.260
local terms energy: -103.350339
where:
bonds (distance) C4'-P energy: -19.325
bonds (distance) P-C4' energy: -20.710
flat angles C4'-P-C4' energy: -20.877
flat angles P-C4'-P energy: -13.420
tors. eta vs tors. theta energy: -29.020
Dist. restrs. and SS energy: 6.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -577.580164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.580164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.056104 (E_RNA)
where:
Base-Base interactions energy: -412.352
where: short stacking energy: -163.005
Base-Backbone interact. energy: -0.006
local terms energy: -165.698201
where:
bonds (distance) C4'-P energy: -30.047
bonds (distance) P-C4' energy: -29.887
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -23.954
tors. eta vs tors. theta energy: -48.930
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: 2, replica: 7
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -577.903783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.903783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.124506 (E_RNA)
where:
Base-Base interactions energy: -416.491
where: short stacking energy: -166.044
Base-Backbone interact. energy: -0.239
local terms energy: -161.394953
where:
bonds (distance) C4'-P energy: -27.691
bonds (distance) P-C4' energy: -26.071
flat angles C4'-P-C4' energy: -32.076
flat angles P-C4'-P energy: -24.865
tors. eta vs tors. theta energy: -50.692
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -542.715972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.715972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.935527 (E_RNA)
where:
Base-Base interactions energy: -393.430
where: short stacking energy: -145.500
Base-Backbone interact. energy: -0.301
local terms energy: -149.204346
where:
bonds (distance) C4'-P energy: -27.136
bonds (distance) P-C4' energy: -26.443
flat angles C4'-P-C4' energy: -33.479
flat angles P-C4'-P energy: -23.193
tors. eta vs tors. theta energy: -38.954
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: 9
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -531.107997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.107997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.768728 (E_RNA)
where:
Base-Base interactions energy: -392.725
where: short stacking energy: -145.408
Base-Backbone interact. energy: 1.306
local terms energy: -140.349320
where:
bonds (distance) C4'-P energy: -22.402
bonds (distance) P-C4' energy: -30.910
flat angles C4'-P-C4' energy: -29.250
flat angles P-C4'-P energy: -22.113
tors. eta vs tors. theta energy: -35.674
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: 10
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -519.583143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.583143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.335256 (E_RNA)
where:
Base-Base interactions energy: -385.107
where: short stacking energy: -155.304
Base-Backbone interact. energy: 1.006
local terms energy: -136.234379
where:
bonds (distance) C4'-P energy: -24.986
bonds (distance) P-C4' energy: -21.441
flat angles C4'-P-C4' energy: -32.432
flat angles P-C4'-P energy: -16.312
tors. eta vs tors. theta energy: -41.063
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: 6, replica: 5
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -499.613234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.613234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.322465 (E_RNA)
where:
Base-Base interactions energy: -371.270
where: short stacking energy: -134.438
Base-Backbone interact. energy: 2.240
local terms energy: -131.292682
where:
bonds (distance) C4'-P energy: -28.337
bonds (distance) P-C4' energy: -27.865
flat angles C4'-P-C4' energy: -24.828
flat angles P-C4'-P energy: -15.473
tors. eta vs tors. theta energy: -34.790
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -482.977832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.977832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.874335 (E_RNA)
where:
Base-Base interactions energy: -357.717
where: short stacking energy: -140.697
Base-Backbone interact. energy: 0.694
local terms energy: -130.851744
where:
bonds (distance) C4'-P energy: -18.914
bonds (distance) P-C4' energy: -30.123
flat angles C4'-P-C4' energy: -25.861
flat angles P-C4'-P energy: -19.915
tors. eta vs tors. theta energy: -36.038
Dist. restrs. and SS energy: 4.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -448.953979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.953979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.599083 (E_RNA)
where:
Base-Base interactions energy: -333.163
where: short stacking energy: -128.467
Base-Backbone interact. energy: -1.178
local terms energy: -117.257715
where:
bonds (distance) C4'-P energy: -12.555
bonds (distance) P-C4' energy: -24.082
flat angles C4'-P-C4' energy: -28.396
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -30.275
Dist. restrs. and SS energy: 2.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -421.319541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.319541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.670776 (E_RNA)
where:
Base-Base interactions energy: -295.555
where: short stacking energy: -99.338
Base-Backbone interact. energy: -0.345
local terms energy: -129.770425
where:
bonds (distance) C4'-P energy: -30.031
bonds (distance) P-C4' energy: -30.276
flat angles C4'-P-C4' energy: -27.631
flat angles P-C4'-P energy: -16.590
tors. eta vs tors. theta energy: -25.243
Dist. restrs. and SS energy: 4.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -386.360874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.360874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.217455 (E_RNA)
where:
Base-Base interactions energy: -277.250
where: short stacking energy: -111.206
Base-Backbone interact. energy: -1.376
local terms energy: -117.591374
where:
bonds (distance) C4'-P energy: -24.984
bonds (distance) P-C4' energy: -27.910
flat angles C4'-P-C4' energy: -21.461
flat angles P-C4'-P energy: -17.074
tors. eta vs tors. theta energy: -26.163
Dist. restrs. and SS energy: 9.857 (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: 3
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -591.090330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.090330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.269827 (E_RNA)
where:
Base-Base interactions energy: -419.259
where: short stacking energy: -169.344
Base-Backbone interact. energy: -0.016
local terms energy: -171.995230
where:
bonds (distance) C4'-P energy: -33.078
bonds (distance) P-C4' energy: -27.513
flat angles C4'-P-C4' energy: -33.717
flat angles P-C4'-P energy: -28.745
tors. eta vs tors. theta energy: -48.942
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -586.042431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.042431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.271141 (E_RNA)
where:
Base-Base interactions energy: -419.473
where: short stacking energy: -165.336
Base-Backbone interact. energy: 0.394
local terms energy: -167.191751
where:
bonds (distance) C4'-P energy: -24.057
bonds (distance) P-C4' energy: -32.954
flat angles C4'-P-C4' energy: -34.892
flat angles P-C4'-P energy: -23.809
tors. eta vs tors. theta energy: -51.480
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -541.156799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.156799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.477622 (E_RNA)
where:
Base-Base interactions energy: -398.924
where: short stacking energy: -149.522
Base-Backbone interact. energy: -0.410
local terms energy: -142.143111
where:
bonds (distance) C4'-P energy: -30.264
bonds (distance) P-C4' energy: -20.025
flat angles C4'-P-C4' energy: -32.511
flat angles P-C4'-P energy: -22.708
tors. eta vs tors. theta energy: -36.634
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: 6
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -532.130536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.130536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.258929 (E_RNA)
where:
Base-Base interactions energy: -400.775
where: short stacking energy: -150.405
Base-Backbone interact. energy: 3.741
local terms energy: -135.224864
where:
bonds (distance) C4'-P energy: -20.162
bonds (distance) P-C4' energy: -27.278
flat angles C4'-P-C4' energy: -32.290
flat angles P-C4'-P energy: -18.643
tors. eta vs tors. theta energy: -36.851
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: 72
Temperature: 1.100000
Total energy: -511.769451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.769451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.014882 (E_RNA)
where:
Base-Base interactions energy: -374.487
where: short stacking energy: -137.384
Base-Backbone interact. energy: -0.882
local terms energy: -136.646501
where:
bonds (distance) C4'-P energy: -20.264
bonds (distance) P-C4' energy: -21.085
flat angles C4'-P-C4' energy: -33.764
flat angles P-C4'-P energy: -25.349
tors. eta vs tors. theta energy: -36.185
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: 10
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -509.633219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.633219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.457435 (E_RNA)
where:
Base-Base interactions energy: -380.710
where: short stacking energy: -138.917
Base-Backbone interact. energy: 1.620
local terms energy: -131.453503
where:
bonds (distance) C4'-P energy: -20.332
bonds (distance) P-C4' energy: -26.289
flat angles C4'-P-C4' energy: -30.297
flat angles P-C4'-P energy: -16.199
tors. eta vs tors. theta energy: -38.337
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -477.855109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.855109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.720807 (E_RNA)
where:
Base-Base interactions energy: -336.185
where: short stacking energy: -121.217
Base-Backbone interact. energy: -0.386
local terms energy: -143.149700
where:
bonds (distance) C4'-P energy: -27.098
bonds (distance) P-C4' energy: -32.324
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -24.317
tors. eta vs tors. theta energy: -28.593
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -471.227514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.227514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.925553 (E_RNA)
where:
Base-Base interactions energy: -339.741
where: short stacking energy: -129.095
Base-Backbone interact. energy: 0.292
local terms energy: -136.475886
where:
bonds (distance) C4'-P energy: -21.562
bonds (distance) P-C4' energy: -25.549
flat angles C4'-P-C4' energy: -28.125
flat angles P-C4'-P energy: -24.509
tors. eta vs tors. theta energy: -36.732
Dist. restrs. and SS energy: 4.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -427.236675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.236675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.264871 (E_RNA)
where:
Base-Base interactions energy: -316.900
where: short stacking energy: -113.183
Base-Backbone interact. energy: 2.531
local terms energy: -116.895749
where:
bonds (distance) C4'-P energy: -25.083
bonds (distance) P-C4' energy: -27.592
flat angles C4'-P-C4' energy: -22.027
flat angles P-C4'-P energy: -10.888
tors. eta vs tors. theta energy: -31.306
Dist. restrs. and SS energy: 4.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -397.962420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.962420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.968555 (E_RNA)
where:
Base-Base interactions energy: -291.132
where: short stacking energy: -115.140
Base-Backbone interact. energy: -0.642
local terms energy: -121.193972
where:
bonds (distance) C4'-P energy: -26.135
bonds (distance) P-C4' energy: -21.988
flat angles C4'-P-C4' energy: -26.091
flat angles P-C4'-P energy: -18.950
tors. eta vs tors. theta energy: -28.031
Dist. restrs. and SS energy: 15.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -583.420721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.420721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.728781 (E_RNA)
where:
Base-Base interactions energy: -420.524
where: short stacking energy: -170.789
Base-Backbone interact. energy: -0.246
local terms energy: -162.959695
where:
bonds (distance) C4'-P energy: -25.752
bonds (distance) P-C4' energy: -28.451
flat angles C4'-P-C4' energy: -33.712
flat angles P-C4'-P energy: -26.083
tors. eta vs tors. theta energy: -48.962
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -574.426890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.426890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.523220 (E_RNA)
where:
Base-Base interactions energy: -409.684
where: short stacking energy: -160.244
Base-Backbone interact. energy: -0.169
local terms energy: -164.670049
where:
bonds (distance) C4'-P energy: -30.297
bonds (distance) P-C4' energy: -29.250
flat angles C4'-P-C4' energy: -33.554
flat angles P-C4'-P energy: -22.722
tors. eta vs tors. theta energy: -48.847
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: 9
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -538.349356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.349356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.871135 (E_RNA)
where:
Base-Base interactions energy: -399.049
where: short stacking energy: -151.302
Base-Backbone interact. energy: 3.745
local terms energy: -143.567793
where:
bonds (distance) C4'-P energy: -28.242
bonds (distance) P-C4' energy: -20.583
flat angles C4'-P-C4' energy: -33.010
flat angles P-C4'-P energy: -24.096
tors. eta vs tors. theta energy: -37.636
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: 6
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -540.825153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.825153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.962481 (E_RNA)
where:
Base-Base interactions energy: -398.682
where: short stacking energy: -153.525
Base-Backbone interact. energy: 0.687
local terms energy: -142.967425
where:
bonds (distance) C4'-P energy: -20.562
bonds (distance) P-C4' energy: -27.636
flat angles C4'-P-C4' energy: -32.855
flat angles P-C4'-P energy: -24.139
tors. eta vs tors. theta energy: -37.775
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -528.511023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.511023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.965310 (E_RNA)
where:
Base-Base interactions energy: -383.722
where: short stacking energy: -137.438
Base-Backbone interact. energy: 3.027
local terms energy: -148.270242
where:
bonds (distance) C4'-P energy: -28.011
bonds (distance) P-C4' energy: -29.738
flat angles C4'-P-C4' energy: -31.014
flat angles P-C4'-P energy: -26.433
tors. eta vs tors. theta energy: -33.075
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -507.765789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.765789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.142401 (E_RNA)
where:
Base-Base interactions energy: -380.393
where: short stacking energy: -147.330
Base-Backbone interact. energy: 0.410
local terms energy: -128.158813
where:
bonds (distance) C4'-P energy: -20.278
bonds (distance) P-C4' energy: -24.708
flat angles C4'-P-C4' energy: -26.022
flat angles P-C4'-P energy: -18.808
tors. eta vs tors. theta energy: -38.343
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: 4
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -456.148975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.148975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.436026 (E_RNA)
where:
Base-Base interactions energy: -331.197
where: short stacking energy: -135.692
Base-Backbone interact. energy: -0.567
local terms energy: -128.672127
where:
bonds (distance) C4'-P energy: -25.962
bonds (distance) P-C4' energy: -18.872
flat angles C4'-P-C4' energy: -27.556
flat angles P-C4'-P energy: -18.898
tors. eta vs tors. theta energy: -37.384
Dist. restrs. and SS energy: 4.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -475.645228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.645228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.225410 (E_RNA)
where:
Base-Base interactions energy: -355.110
where: short stacking energy: -123.725
Base-Backbone interact. energy: -0.175
local terms energy: -120.940647
where:
bonds (distance) C4'-P energy: -18.774
bonds (distance) P-C4' energy: -28.285
flat angles C4'-P-C4' energy: -26.481
flat angles P-C4'-P energy: -17.411
tors. eta vs tors. theta energy: -29.990
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -404.803748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.803748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.728103 (E_RNA)
where:
Base-Base interactions energy: -301.408
where: short stacking energy: -113.901
Base-Backbone interact. energy: -0.558
local terms energy: -113.762222
where:
bonds (distance) C4'-P energy: -24.313
bonds (distance) P-C4' energy: -19.990
flat angles C4'-P-C4' energy: -25.068
flat angles P-C4'-P energy: -12.232
tors. eta vs tors. theta energy: -32.160
Dist. restrs. and SS energy: 10.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -416.332219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.332219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.918623 (E_RNA)
where:
Base-Base interactions energy: -304.767
where: short stacking energy: -106.305
Base-Backbone interact. energy: -0.902
local terms energy: -114.697267
where:
bonds (distance) C4'-P energy: -24.768
bonds (distance) P-C4' energy: -24.515
flat angles C4'-P-C4' energy: -13.721
flat angles P-C4'-P energy: -16.699
tors. eta vs tors. theta energy: -34.994
Dist. restrs. and SS energy: 3.586 (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: 74
Temperature: 0.900000
Total energy: -581.105533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.105533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.746137 (E_RNA)
where:
Base-Base interactions energy: -418.140
where: short stacking energy: -171.191
Base-Backbone interact. energy: -0.008
local terms energy: -165.402897
where:
bonds (distance) C4'-P energy: -29.870
bonds (distance) P-C4' energy: -28.337
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -24.308
tors. eta vs tors. theta energy: -50.182
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -583.321415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.321415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.406341 (E_RNA)
where:
Base-Base interactions energy: -418.301
where: short stacking energy: -172.010
Base-Backbone interact. energy: -0.004
local terms energy: -165.101005
where:
bonds (distance) C4'-P energy: -29.994
bonds (distance) P-C4' energy: -32.653
flat angles C4'-P-C4' energy: -28.633
flat angles P-C4'-P energy: -23.126
tors. eta vs tors. theta energy: -50.695
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -537.872880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.872880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.088724 (E_RNA)
where:
Base-Base interactions energy: -378.106
where: short stacking energy: -147.050
Base-Backbone interact. energy: 1.134
local terms energy: -161.117649
where:
bonds (distance) C4'-P energy: -29.685
bonds (distance) P-C4' energy: -32.204
flat angles C4'-P-C4' energy: -34.057
flat angles P-C4'-P energy: -25.938
tors. eta vs tors. theta energy: -39.234
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: 9
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -520.047046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.047046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.443300 (E_RNA)
where:
Base-Base interactions energy: -384.738
where: short stacking energy: -142.333
Base-Backbone interact. energy: 1.249
local terms energy: -136.954199
where:
bonds (distance) C4'-P energy: -24.858
bonds (distance) P-C4' energy: -24.518
flat angles C4'-P-C4' energy: -32.955
flat angles P-C4'-P energy: -22.648
tors. eta vs tors. theta energy: -31.975
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -518.775625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.775625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.121412 (E_RNA)
where:
Base-Base interactions energy: -379.905
where: short stacking energy: -140.033
Base-Backbone interact. energy: -0.443
local terms energy: -138.773239
where:
bonds (distance) C4'-P energy: -15.552
bonds (distance) P-C4' energy: -30.033
flat angles C4'-P-C4' energy: -30.230
flat angles P-C4'-P energy: -24.185
tors. eta vs tors. theta energy: -38.774
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -518.727038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.727038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.092464 (E_RNA)
where:
Base-Base interactions energy: -381.305
where: short stacking energy: -140.110
Base-Backbone interact. energy: 0.730
local terms energy: -138.517840
where:
bonds (distance) C4'-P energy: -24.424
bonds (distance) P-C4' energy: -27.527
flat angles C4'-P-C4' energy: -23.836
flat angles P-C4'-P energy: -23.935
tors. eta vs tors. theta energy: -38.797
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -479.456107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.456107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.085988 (E_RNA)
where:
Base-Base interactions energy: -364.463
where: short stacking energy: -131.373
Base-Backbone interact. energy: -0.124
local terms energy: -117.499833
where:
bonds (distance) C4'-P energy: -22.600
bonds (distance) P-C4' energy: -16.192
flat angles C4'-P-C4' energy: -27.156
flat angles P-C4'-P energy: -19.282
tors. eta vs tors. theta energy: -32.268
Dist. restrs. and SS energy: 2.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -447.716635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.716635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.702234 (E_RNA)
where:
Base-Base interactions energy: -324.816
where: short stacking energy: -124.956
Base-Backbone interact. energy: -0.366
local terms energy: -125.520182
where:
bonds (distance) C4'-P energy: -21.941
bonds (distance) P-C4' energy: -21.641
flat angles C4'-P-C4' energy: -30.168
flat angles P-C4'-P energy: -19.748
tors. eta vs tors. theta energy: -32.022
Dist. restrs. and SS energy: 2.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -417.656990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.656990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.018478 (E_RNA)
where:
Base-Base interactions energy: -299.360
where: short stacking energy: -106.961
Base-Backbone interact. energy: -1.035
local terms energy: -125.097864
where:
bonds (distance) C4'-P energy: -26.950
bonds (distance) P-C4' energy: -20.231
flat angles C4'-P-C4' energy: -29.408
flat angles P-C4'-P energy: -21.021
tors. eta vs tors. theta energy: -27.488
Dist. restrs. and SS energy: 7.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -400.633807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.633807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.054942 (E_RNA)
where:
Base-Base interactions energy: -293.880
where: short stacking energy: -108.201
Base-Backbone interact. energy: 5.433
local terms energy: -122.607765
where:
bonds (distance) C4'-P energy: -24.123
bonds (distance) P-C4' energy: -29.331
flat angles C4'-P-C4' energy: -26.469
flat angles P-C4'-P energy: -14.260
tors. eta vs tors. theta energy: -28.424
Dist. restrs. and SS energy: 10.421 (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: 7
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -578.113652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.113652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.474119 (E_RNA)
where:
Base-Base interactions energy: -413.648
where: short stacking energy: -166.587
Base-Backbone interact. energy: -0.002
local terms energy: -164.824107
where:
bonds (distance) C4'-P energy: -25.050
bonds (distance) P-C4' energy: -31.171
flat angles C4'-P-C4' energy: -33.594
flat angles P-C4'-P energy: -26.322
tors. eta vs tors. theta energy: -48.687
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -571.364583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.364583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.624995 (E_RNA)
where:
Base-Base interactions energy: -406.629
where: short stacking energy: -164.663
Base-Backbone interact. energy: -0.006
local terms energy: -164.989849
where:
bonds (distance) C4'-P energy: -29.820
bonds (distance) P-C4' energy: -30.566
flat angles C4'-P-C4' energy: -31.727
flat angles P-C4'-P energy: -24.284
tors. eta vs tors. theta energy: -48.594
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: 3, replica: 6
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -533.640035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.640035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.907730 (E_RNA)
where:
Base-Base interactions energy: -392.137
where: short stacking energy: -148.534
Base-Backbone interact. energy: -0.090
local terms energy: -141.680532
where:
bonds (distance) C4'-P energy: -26.172
bonds (distance) P-C4' energy: -27.756
flat angles C4'-P-C4' energy: -31.032
flat angles P-C4'-P energy: -18.219
tors. eta vs tors. theta energy: -38.502
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: 9
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -529.081746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.081746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.312280 (E_RNA)
where:
Base-Base interactions energy: -390.209
where: short stacking energy: -145.970
Base-Backbone interact. energy: 2.805
local terms energy: -141.907714
where:
bonds (distance) C4'-P energy: -25.923
bonds (distance) P-C4' energy: -27.612
flat angles C4'-P-C4' energy: -29.017
flat angles P-C4'-P energy: -24.073
tors. eta vs tors. theta energy: -35.283
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: 5
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -526.285204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.285204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.512041 (E_RNA)
where:
Base-Base interactions energy: -387.921
where: short stacking energy: -143.302
Base-Backbone interact. energy: -0.559
local terms energy: -138.032168
where:
bonds (distance) C4'-P energy: -20.749
bonds (distance) P-C4' energy: -26.460
flat angles C4'-P-C4' energy: -34.733
flat angles P-C4'-P energy: -20.415
tors. eta vs tors. theta energy: -35.675
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: 10
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -519.153417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.153417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.798046 (E_RNA)
where:
Base-Base interactions energy: -399.763
where: short stacking energy: -151.262
Base-Backbone interact. energy: 4.764
local terms energy: -124.909177
where:
bonds (distance) C4'-P energy: -21.145
bonds (distance) P-C4' energy: -23.928
flat angles C4'-P-C4' energy: -22.298
flat angles P-C4'-P energy: -18.579
tors. eta vs tors. theta energy: -38.960
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -468.825131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.825131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.375388 (E_RNA)
where:
Base-Base interactions energy: -345.667
where: short stacking energy: -131.391
Base-Backbone interact. energy: -0.248
local terms energy: -124.459568
where:
bonds (distance) C4'-P energy: -24.629
bonds (distance) P-C4' energy: -24.371
flat angles C4'-P-C4' energy: -30.567
flat angles P-C4'-P energy: -10.581
tors. eta vs tors. theta energy: -34.311
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -449.809286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.809286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.672562 (E_RNA)
where:
Base-Base interactions energy: -322.788
where: short stacking energy: -128.244
Base-Backbone interact. energy: -2.074
local terms energy: -129.810558
where:
bonds (distance) C4'-P energy: -24.252
bonds (distance) P-C4' energy: -30.977
flat angles C4'-P-C4' energy: -24.233
flat angles P-C4'-P energy: -15.025
tors. eta vs tors. theta energy: -35.325
Dist. restrs. and SS energy: 4.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -454.549317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.549317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.076933 (E_RNA)
where:
Base-Base interactions energy: -354.817
where: short stacking energy: -127.821
Base-Backbone interact. energy: 3.913
local terms energy: -106.172800
where:
bonds (distance) C4'-P energy: -15.378
bonds (distance) P-C4' energy: -21.011
flat angles C4'-P-C4' energy: -20.546
flat angles P-C4'-P energy: -13.407
tors. eta vs tors. theta energy: -35.830
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -386.327609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.327609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.800751 (E_RNA)
where:
Base-Base interactions energy: -292.446
where: short stacking energy: -113.809
Base-Backbone interact. energy: 8.149
local terms energy: -109.503928
where:
bonds (distance) C4'-P energy: -25.829
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -18.966
flat angles P-C4'-P energy: -11.864
tors. eta vs tors. theta energy: -26.256
Dist. restrs. and SS energy: 7.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -582.169450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.169450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.496165 (E_RNA)
where:
Base-Base interactions energy: -418.198
where: short stacking energy: -165.992
Base-Backbone interact. energy: -0.216
local terms energy: -164.081491
where:
bonds (distance) C4'-P energy: -30.293
bonds (distance) P-C4' energy: -25.936
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -28.044
tors. eta vs tors. theta energy: -48.189
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -571.810181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.810181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.402351 (E_RNA)
where:
Base-Base interactions energy: -414.149
where: short stacking energy: -154.838
Base-Backbone interact. energy: -0.045
local terms energy: -158.208329
where:
bonds (distance) C4'-P energy: -26.400
bonds (distance) P-C4' energy: -30.531
flat angles C4'-P-C4' energy: -32.019
flat angles P-C4'-P energy: -19.837
tors. eta vs tors. theta energy: -49.422
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: 3, replica: 6
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -530.168986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.168986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.579816 (E_RNA)
where:
Base-Base interactions energy: -383.606
where: short stacking energy: -142.764
Base-Backbone interact. energy: -0.711
local terms energy: -146.262646
where:
bonds (distance) C4'-P energy: -29.683
bonds (distance) P-C4' energy: -28.764
flat angles C4'-P-C4' energy: -27.856
flat angles P-C4'-P energy: -23.662
tors. eta vs tors. theta energy: -36.297
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -535.279109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.279109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.400579 (E_RNA)
where:
Base-Base interactions energy: -400.968
where: short stacking energy: -153.597
Base-Backbone interact. energy: 3.198
local terms energy: -137.631385
where:
bonds (distance) C4'-P energy: -25.130
bonds (distance) P-C4' energy: -21.195
flat angles C4'-P-C4' energy: -34.255
flat angles P-C4'-P energy: -20.085
tors. eta vs tors. theta energy: -36.966
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: 5, replica: 10
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -527.179108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.179108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.589246 (E_RNA)
where:
Base-Base interactions energy: -401.718
where: short stacking energy: -152.851
Base-Backbone interact. energy: 0.951
local terms energy: -130.191186
where:
bonds (distance) C4'-P energy: -27.951
bonds (distance) P-C4' energy: -18.877
flat angles C4'-P-C4' energy: -30.424
flat angles P-C4'-P energy: -16.742
tors. eta vs tors. theta energy: -36.196
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.369 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -514.975433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.975433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.793339 (E_RNA)
where:
Base-Base interactions energy: -380.625
where: short stacking energy: -147.689
Base-Backbone interact. energy: 0.675
local terms energy: -135.844056
where:
bonds (distance) C4'-P energy: -28.587
bonds (distance) P-C4' energy: -23.274
flat angles C4'-P-C4' energy: -28.502
flat angles P-C4'-P energy: -16.651
tors. eta vs tors. theta energy: -38.830
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -440.344507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.344507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.668764 (E_RNA)
where:
Base-Base interactions energy: -321.173
where: short stacking energy: -121.194
Base-Backbone interact. energy: -0.962
local terms energy: -125.534144
where:
bonds (distance) C4'-P energy: -27.917
bonds (distance) P-C4' energy: -25.126
flat angles C4'-P-C4' energy: -18.416
flat angles P-C4'-P energy: -19.140
tors. eta vs tors. theta energy: -34.935
Dist. restrs. and SS energy: 7.324 (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: 2
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -472.526392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.526392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.600835 (E_RNA)
where:
Base-Base interactions energy: -352.084
where: short stacking energy: -131.618
Base-Backbone interact. energy: -0.751
local terms energy: -120.765729
where:
bonds (distance) C4'-P energy: -25.987
bonds (distance) P-C4' energy: -21.996
flat angles C4'-P-C4' energy: -24.286
flat angles P-C4'-P energy: -15.788
tors. eta vs tors. theta energy: -32.708
Dist. restrs. and SS energy: 1.074 (S_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: 76
Temperature: 1.300000
Total energy: -484.557601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.557601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.373897 (E_RNA)
where:
Base-Base interactions energy: -355.838
where: short stacking energy: -135.632
Base-Backbone interact. energy: -1.548
local terms energy: -128.988179
where:
bonds (distance) C4'-P energy: -21.033
bonds (distance) P-C4' energy: -25.192
flat angles C4'-P-C4' energy: -27.627
flat angles P-C4'-P energy: -18.419
tors. eta vs tors. theta energy: -36.717
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -377.818987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.818987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.854548 (E_RNA)
where:
Base-Base interactions energy: -275.177
where: short stacking energy: -106.194
Base-Backbone interact. energy: -0.717
local terms energy: -109.961044
where:
bonds (distance) C4'-P energy: -22.513
bonds (distance) P-C4' energy: -27.369
flat angles C4'-P-C4' energy: -26.498
flat angles P-C4'-P energy: -11.785
tors. eta vs tors. theta energy: -21.796
Dist. restrs. and SS energy: 8.036 (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: 3
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -583.828808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.828808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.043165 (E_RNA)
where:
Base-Base interactions energy: -421.381
where: short stacking energy: -167.555
Base-Backbone interact. energy: -0.034
local terms energy: -162.627698
where:
bonds (distance) C4'-P energy: -29.132
bonds (distance) P-C4' energy: -25.609
flat angles C4'-P-C4' energy: -33.965
flat angles P-C4'-P energy: -25.700
tors. eta vs tors. theta energy: -48.222
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: 6
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -548.008634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.008634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.273719 (E_RNA)
where:
Base-Base interactions energy: -402.015
where: short stacking energy: -156.711
Base-Backbone interact. energy: 0.861
local terms energy: -147.119198
where:
bonds (distance) C4'-P energy: -25.543
bonds (distance) P-C4' energy: -28.303
flat angles C4'-P-C4' energy: -31.669
flat angles P-C4'-P energy: -25.617
tors. eta vs tors. theta energy: -35.986
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -560.989422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.989422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.339924 (E_RNA)
where:
Base-Base interactions energy: -416.816
where: short stacking energy: -163.075
Base-Backbone interact. energy: -0.214
local terms energy: -144.310457
where:
bonds (distance) C4'-P energy: -21.595
bonds (distance) P-C4' energy: -25.065
flat angles C4'-P-C4' energy: -30.193
flat angles P-C4'-P energy: -20.218
tors. eta vs tors. theta energy: -47.240
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: 4, replica: 10
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -538.351198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.351198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.895161 (E_RNA)
where:
Base-Base interactions energy: -388.294
where: short stacking energy: -146.181
Base-Backbone interact. energy: -0.118
local terms energy: -151.603891
where:
bonds (distance) C4'-P energy: -27.041
bonds (distance) P-C4' energy: -33.535
flat angles C4'-P-C4' energy: -33.169
flat angles P-C4'-P energy: -20.105
tors. eta vs tors. theta energy: -37.753
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -518.369617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.369617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.912852 (E_RNA)
where:
Base-Base interactions energy: -380.253
where: short stacking energy: -138.883
Base-Backbone interact. energy: 0.893
local terms energy: -139.552376
where:
bonds (distance) C4'-P energy: -25.017
bonds (distance) P-C4' energy: -30.048
flat angles C4'-P-C4' energy: -32.732
flat angles P-C4'-P energy: -17.436
tors. eta vs tors. theta energy: -34.319
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -502.857615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.857615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.075019 (E_RNA)
where:
Base-Base interactions energy: -383.521
where: short stacking energy: -144.008
Base-Backbone interact. energy: 2.262
local terms energy: -121.815942
where:
bonds (distance) C4'-P energy: -16.790
bonds (distance) P-C4' energy: -19.818
flat angles C4'-P-C4' energy: -25.091
flat angles P-C4'-P energy: -24.603
tors. eta vs tors. theta energy: -35.515
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: 7, replica: 8
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -449.447976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.447976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.733174 (E_RNA)
where:
Base-Base interactions energy: -315.928
where: short stacking energy: -117.550
Base-Backbone interact. energy: -1.476
local terms energy: -135.329235
where:
bonds (distance) C4'-P energy: -27.858
bonds (distance) P-C4' energy: -25.725
flat angles C4'-P-C4' energy: -24.781
flat angles P-C4'-P energy: -23.461
tors. eta vs tors. theta energy: -33.504
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: 8, replica: 4
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -484.126730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.126730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.631574 (E_RNA)
where:
Base-Base interactions energy: -351.760
where: short stacking energy: -132.726
Base-Backbone interact. energy: -0.752
local terms energy: -134.119722
where:
bonds (distance) C4'-P energy: -25.857
bonds (distance) P-C4' energy: -24.793
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -17.462
tors. eta vs tors. theta energy: -36.839
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: 9, replica: 2
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -473.304562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.304562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.327966 (E_RNA)
where:
Base-Base interactions energy: -333.363
where: short stacking energy: -128.912
Base-Backbone interact. energy: -0.733
local terms energy: -142.964052
where:
bonds (distance) C4'-P energy: -29.638
bonds (distance) P-C4' energy: -25.912
flat angles C4'-P-C4' energy: -32.130
flat angles P-C4'-P energy: -18.526
tors. eta vs tors. theta energy: -36.758
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -401.401262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.401262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.564316 (E_RNA)
where:
Base-Base interactions energy: -306.588
where: short stacking energy: -122.252
Base-Backbone interact. energy: 0.839
local terms energy: -106.814805
where:
bonds (distance) C4'-P energy: -23.406
bonds (distance) P-C4' energy: -21.593
flat angles C4'-P-C4' energy: -25.754
flat angles P-C4'-P energy: -8.438
tors. eta vs tors. theta energy: -27.625
Dist. restrs. and SS energy: 11.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -583.376247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.376247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.616906 (E_RNA)
where:
Base-Base interactions energy: -419.015
where: short stacking energy: -172.452
Base-Backbone interact. energy: -0.020
local terms energy: -164.581825
where:
bonds (distance) C4'-P energy: -27.444
bonds (distance) P-C4' energy: -26.397
flat angles C4'-P-C4' energy: -33.317
flat angles P-C4'-P energy: -27.116
tors. eta vs tors. theta energy: -50.307
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: 6
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -543.877084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.877084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.762803 (E_RNA)
where:
Base-Base interactions energy: -402.860
where: short stacking energy: -159.758
Base-Backbone interact. energy: 0.418
local terms energy: -142.320628
where:
bonds (distance) C4'-P energy: -17.608
bonds (distance) P-C4' energy: -25.741
flat angles C4'-P-C4' energy: -36.729
flat angles P-C4'-P energy: -22.861
tors. eta vs tors. theta energy: -39.382
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: 3, replica: 7
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -573.769784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.769784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.970207 (E_RNA)
where:
Base-Base interactions energy: -421.084
where: short stacking energy: -169.409
Base-Backbone interact. energy: -0.244
local terms energy: -152.642866
where:
bonds (distance) C4'-P energy: -31.078
bonds (distance) P-C4' energy: -21.402
flat angles C4'-P-C4' energy: -30.746
flat angles P-C4'-P energy: -20.792
tors. eta vs tors. theta energy: -48.623
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -526.623841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.623841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.098491 (E_RNA)
where:
Base-Base interactions energy: -388.132
where: short stacking energy: -144.201
Base-Backbone interact. energy: -0.095
local terms energy: -138.884887
where:
bonds (distance) C4'-P energy: -24.973
bonds (distance) P-C4' energy: -29.781
flat angles C4'-P-C4' energy: -28.373
flat angles P-C4'-P energy: -17.042
tors. eta vs tors. theta energy: -38.715
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: 5, replica: 5
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -529.688901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.688901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.927642 (E_RNA)
where:
Base-Base interactions energy: -389.182
where: short stacking energy: -149.030
Base-Backbone interact. energy: -0.408
local terms energy: -140.337941
where:
bonds (distance) C4'-P energy: -19.704
bonds (distance) P-C4' energy: -27.818
flat angles C4'-P-C4' energy: -31.564
flat angles P-C4'-P energy: -20.171
tors. eta vs tors. theta energy: -41.081
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -505.339781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.339781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.629984 (E_RNA)
where:
Base-Base interactions energy: -364.565
where: short stacking energy: -133.793
Base-Backbone interact. energy: -0.101
local terms energy: -141.964142
where:
bonds (distance) C4'-P energy: -25.983
bonds (distance) P-C4' energy: -28.123
flat angles C4'-P-C4' energy: -32.646
flat angles P-C4'-P energy: -24.135
tors. eta vs tors. theta energy: -31.078
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -491.708645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.708645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.728724 (E_RNA)
where:
Base-Base interactions energy: -360.106
where: short stacking energy: -132.770
Base-Backbone interact. energy: -0.119
local terms energy: -132.503765
where:
bonds (distance) C4'-P energy: -23.932
bonds (distance) P-C4' energy: -26.634
flat angles C4'-P-C4' energy: -30.120
flat angles P-C4'-P energy: -17.418
tors. eta vs tors. theta energy: -34.400
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -437.633467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.633467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.817190 (E_RNA)
where:
Base-Base interactions energy: -317.974
where: short stacking energy: -117.278
Base-Backbone interact. energy: -2.013
local terms energy: -127.830445
where:
bonds (distance) C4'-P energy: -20.336
bonds (distance) P-C4' energy: -25.402
flat angles C4'-P-C4' energy: -28.378
flat angles P-C4'-P energy: -22.409
tors. eta vs tors. theta energy: -31.305
Dist. restrs. and SS energy: 10.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -472.561608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.561608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.158162 (E_RNA)
where:
Base-Base interactions energy: -347.916
where: short stacking energy: -127.475
Base-Backbone interact. energy: 0.066
local terms energy: -125.307391
where:
bonds (distance) C4'-P energy: -12.556
bonds (distance) P-C4' energy: -29.942
flat angles C4'-P-C4' energy: -25.597
flat angles P-C4'-P energy: -23.751
tors. eta vs tors. theta energy: -33.462
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: 78
Temperature: 1.350000
Total energy: -389.054454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.054454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.833129 (E_RNA)
where:
Base-Base interactions energy: -287.203
where: short stacking energy: -110.548
Base-Backbone interact. energy: 8.547
local terms energy: -121.176789
where:
bonds (distance) C4'-P energy: -26.761
bonds (distance) P-C4' energy: -26.378
flat angles C4'-P-C4' energy: -25.423
flat angles P-C4'-P energy: -14.583
tors. eta vs tors. theta energy: -28.031
Dist. restrs. and SS energy: 10.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -591.066788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.066788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.125207 (E_RNA)
where:
Base-Base interactions energy: -427.215
where: short stacking energy: -170.910
Base-Backbone interact. energy: -0.001
local terms energy: -163.922549
where:
bonds (distance) C4'-P energy: -25.797
bonds (distance) P-C4' energy: -28.691
flat angles C4'-P-C4' energy: -32.466
flat angles P-C4'-P energy: -24.119
tors. eta vs tors. theta energy: -52.850
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -583.654987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.654987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.862444 (E_RNA)
where:
Base-Base interactions energy: -423.595
where: short stacking energy: -167.760
Base-Backbone interact. energy: -0.131
local terms energy: -160.136459
where:
bonds (distance) C4'-P energy: -26.745
bonds (distance) P-C4' energy: -27.351
flat angles C4'-P-C4' energy: -35.699
flat angles P-C4'-P energy: -21.194
tors. eta vs tors. theta energy: -49.148
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: 6
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -546.458333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.458333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.652774 (E_RNA)
where:
Base-Base interactions energy: -391.660
where: short stacking energy: -151.246
Base-Backbone interact. energy: -1.369
local terms energy: -153.623667
where:
bonds (distance) C4'-P energy: -28.653
bonds (distance) P-C4' energy: -30.584
flat angles C4'-P-C4' energy: -30.146
flat angles P-C4'-P energy: -25.519
tors. eta vs tors. theta energy: -38.721
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: 5
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -529.056447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.056447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.553650 (E_RNA)
where:
Base-Base interactions energy: -391.776
where: short stacking energy: -146.275
Base-Backbone interact. energy: -1.971
local terms energy: -136.312342
where:
bonds (distance) C4'-P energy: -31.356
bonds (distance) P-C4' energy: -22.608
flat angles C4'-P-C4' energy: -27.424
flat angles P-C4'-P energy: -14.515
tors. eta vs tors. theta energy: -40.410
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -531.988814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.988814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.706869 (E_RNA)
where:
Base-Base interactions energy: -389.707
where: short stacking energy: -150.047
Base-Backbone interact. energy: 1.576
local terms energy: -145.127512
where:
bonds (distance) C4'-P energy: -22.856
bonds (distance) P-C4' energy: -31.010
flat angles C4'-P-C4' energy: -32.667
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -36.193
Dist. restrs. and SS energy: 0.718 (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: 9
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -517.585195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.585195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.210607 (E_RNA)
where:
Base-Base interactions energy: -390.466
where: short stacking energy: -145.394
Base-Backbone interact. energy: 2.210
local terms energy: -129.955267
where:
bonds (distance) C4'-P energy: -26.068
bonds (distance) P-C4' energy: -21.260
flat angles C4'-P-C4' energy: -30.289
flat angles P-C4'-P energy: -18.469
tors. eta vs tors. theta energy: -33.869
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -490.507292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.507292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.913652 (E_RNA)
where:
Base-Base interactions energy: -357.122
where: short stacking energy: -124.710
Base-Backbone interact. energy: -0.121
local terms energy: -136.670674
where:
bonds (distance) C4'-P energy: -28.831
bonds (distance) P-C4' energy: -29.957
flat angles C4'-P-C4' energy: -24.670
flat angles P-C4'-P energy: -16.498
tors. eta vs tors. theta energy: -36.716
Dist. restrs. and SS energy: 3.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -478.193099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.193099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.811005 (E_RNA)
where:
Base-Base interactions energy: -360.496
where: short stacking energy: -126.499
Base-Backbone interact. energy: -0.321
local terms energy: -117.994003
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -14.311
flat angles C4'-P-C4' energy: -26.387
flat angles P-C4'-P energy: -16.532
tors. eta vs tors. theta energy: -33.912
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -436.805718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.805718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.610567 (E_RNA)
where:
Base-Base interactions energy: -315.573
where: short stacking energy: -115.660
Base-Backbone interact. energy: -1.368
local terms energy: -128.669183
where:
bonds (distance) C4'-P energy: -18.903
bonds (distance) P-C4' energy: -23.088
flat angles C4'-P-C4' energy: -27.704
flat angles P-C4'-P energy: -20.445
tors. eta vs tors. theta energy: -38.530
Dist. restrs. and SS energy: 8.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -392.851810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.851810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.473402 (E_RNA)
where:
Base-Base interactions energy: -289.794
where: short stacking energy: -107.701
Base-Backbone interact. energy: 2.100
local terms energy: -119.779594
where:
bonds (distance) C4'-P energy: -21.187
bonds (distance) P-C4' energy: -25.355
flat angles C4'-P-C4' energy: -28.383
flat angles P-C4'-P energy: -16.323
tors. eta vs tors. theta energy: -28.531
Dist. restrs. and SS energy: 14.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -599.771492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.771492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.819800 (E_RNA)
where:
Base-Base interactions energy: -433.798
where: short stacking energy: -175.766
Base-Backbone interact. energy: -0.177
local terms energy: -165.844981
where:
bonds (distance) C4'-P energy: -23.478
bonds (distance) P-C4' energy: -32.323
flat angles C4'-P-C4' energy: -35.712
flat angles P-C4'-P energy: -25.389
tors. eta vs tors. theta energy: -48.943
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: 2, replica: 7
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -576.107557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.107557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.449181 (E_RNA)
where:
Base-Base interactions energy: -410.665
where: short stacking energy: -169.781
Base-Backbone interact. energy: -0.002
local terms energy: -165.834731
where:
bonds (distance) C4'-P energy: -30.692
bonds (distance) P-C4' energy: -31.796
flat angles C4'-P-C4' energy: -28.646
flat angles P-C4'-P energy: -24.427
tors. eta vs tors. theta energy: -50.273
Dist. restrs. and SS energy: 0.342 (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: 5
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -541.356088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.356088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.609855 (E_RNA)
where:
Base-Base interactions energy: -399.463
where: short stacking energy: -158.777
Base-Backbone interact. energy: 0.061
local terms energy: -143.406266
where:
bonds (distance) C4'-P energy: -21.871
bonds (distance) P-C4' energy: -24.569
flat angles C4'-P-C4' energy: -33.643
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -40.688
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -533.008222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.008222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.953890 (E_RNA)
where:
Base-Base interactions energy: -393.850
where: short stacking energy: -149.753
Base-Backbone interact. energy: 1.073
local terms energy: -141.176527
where:
bonds (distance) C4'-P energy: -22.788
bonds (distance) P-C4' energy: -32.465
flat angles C4'-P-C4' energy: -26.655
flat angles P-C4'-P energy: -21.453
tors. eta vs tors. theta energy: -37.816
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -518.836372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.836372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.082355 (E_RNA)
where:
Base-Base interactions energy: -382.769
where: short stacking energy: -140.854
Base-Backbone interact. energy: 0.314
local terms energy: -136.628195
where:
bonds (distance) C4'-P energy: -27.209
bonds (distance) P-C4' energy: -20.663
flat angles C4'-P-C4' energy: -32.637
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -34.116
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: 10
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -517.608013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.608013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.773476 (E_RNA)
where:
Base-Base interactions energy: -379.724
where: short stacking energy: -148.239
Base-Backbone interact. energy: 5.457
local terms energy: -145.154333
where:
bonds (distance) C4'-P energy: -26.686
bonds (distance) P-C4' energy: -28.523
flat angles C4'-P-C4' energy: -33.154
flat angles P-C4'-P energy: -20.577
tors. eta vs tors. theta energy: -36.215
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -491.316672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.316672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.337038 (E_RNA)
where:
Base-Base interactions energy: -357.808
where: short stacking energy: -135.209
Base-Backbone interact. energy: 0.663
local terms energy: -135.310622
where:
bonds (distance) C4'-P energy: -22.327
bonds (distance) P-C4' energy: -26.076
flat angles C4'-P-C4' energy: -29.667
flat angles P-C4'-P energy: -22.444
tors. eta vs tors. theta energy: -34.797
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -483.947961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.947961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.522161 (E_RNA)
where:
Base-Base interactions energy: -339.007
where: short stacking energy: -124.867
Base-Backbone interact. energy: -0.261
local terms energy: -149.253811
where:
bonds (distance) C4'-P energy: -30.098
bonds (distance) P-C4' energy: -30.612
flat angles C4'-P-C4' energy: -30.601
flat angles P-C4'-P energy: -16.994
tors. eta vs tors. theta energy: -40.950
Dist. restrs. and SS energy: 4.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -408.885011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.885011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.553256 (E_RNA)
where:
Base-Base interactions energy: -316.927
where: short stacking energy: -120.784
Base-Backbone interact. energy: 0.591
local terms energy: -103.217974
where:
bonds (distance) C4'-P energy: -11.666
bonds (distance) P-C4' energy: -21.886
flat angles C4'-P-C4' energy: -26.783
flat angles P-C4'-P energy: -8.620
tors. eta vs tors. theta energy: -34.263
Dist. restrs. and SS energy: 10.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -374.731892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.731892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.587446 (E_RNA)
where:
Base-Base interactions energy: -267.717
where: short stacking energy: -106.137
Base-Backbone interact. energy: -0.906
local terms energy: -118.965185
where:
bonds (distance) C4'-P energy: -27.954
bonds (distance) P-C4' energy: -30.801
flat angles C4'-P-C4' energy: -24.145
flat angles P-C4'-P energy: -6.988
tors. eta vs tors. theta energy: -29.077
Dist. restrs. and SS energy: 12.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -585.044330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.044330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.146193 (E_RNA)
where:
Base-Base interactions energy: -416.579
where: short stacking energy: -162.538
Base-Backbone interact. energy: -0.001
local terms energy: -168.599890
where:
bonds (distance) C4'-P energy: -25.257
bonds (distance) P-C4' energy: -32.660
flat angles C4'-P-C4' energy: -32.411
flat angles P-C4'-P energy: -28.126
tors. eta vs tors. theta energy: -50.146
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -551.428562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.428562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.864997 (E_RNA)
where:
Base-Base interactions energy: -399.673
where: short stacking energy: -149.478
Base-Backbone interact. energy: 1.035
local terms energy: -153.250018
where:
bonds (distance) C4'-P energy: -27.911
bonds (distance) P-C4' energy: -30.581
flat angles C4'-P-C4' energy: -34.382
flat angles P-C4'-P energy: -20.017
tors. eta vs tors. theta energy: -40.359
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -579.776860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.776860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.921440 (E_RNA)
where:
Base-Base interactions energy: -422.226
where: short stacking energy: -166.118
Base-Backbone interact. energy: -0.122
local terms energy: -158.149571
where:
bonds (distance) C4'-P energy: -27.573
bonds (distance) P-C4' energy: -28.240
flat angles C4'-P-C4' energy: -30.032
flat angles P-C4'-P energy: -22.789
tors. eta vs tors. theta energy: -49.515
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -526.121409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.121409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.226469 (E_RNA)
where:
Base-Base interactions energy: -384.975
where: short stacking energy: -145.190
Base-Backbone interact. energy: -1.752
local terms energy: -139.499751
where:
bonds (distance) C4'-P energy: -26.314
bonds (distance) P-C4' energy: -30.291
flat angles C4'-P-C4' energy: -29.170
flat angles P-C4'-P energy: -20.836
tors. eta vs tors. theta energy: -32.888
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: 5, replica: 6
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -532.376357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.376357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.804673 (E_RNA)
where:
Base-Base interactions energy: -385.113
where: short stacking energy: -149.682
Base-Backbone interact. energy: -1.105
local terms energy: -146.586868
where:
bonds (distance) C4'-P energy: -27.149
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -31.727
flat angles P-C4'-P energy: -23.092
tors. eta vs tors. theta energy: -36.274
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: 6, replica: 2
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -512.445757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.445757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.078599 (E_RNA)
where:
Base-Base interactions energy: -372.499
where: short stacking energy: -145.362
Base-Backbone interact. energy: -0.452
local terms energy: -140.128087
where:
bonds (distance) C4'-P energy: -25.750
bonds (distance) P-C4' energy: -28.950
flat angles C4'-P-C4' energy: -28.051
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -36.858
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -510.017980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.017980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.423657 (E_RNA)
where:
Base-Base interactions energy: -375.783
where: short stacking energy: -147.801
Base-Backbone interact. energy: 0.386
local terms energy: -135.026538
where:
bonds (distance) C4'-P energy: -28.309
bonds (distance) P-C4' energy: -23.684
flat angles C4'-P-C4' energy: -27.689
flat angles P-C4'-P energy: -18.920
tors. eta vs tors. theta energy: -36.425
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -413.393405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.393405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.351377 (E_RNA)
where:
Base-Base interactions energy: -304.104
where: short stacking energy: -114.318
Base-Backbone interact. energy: -1.272
local terms energy: -118.323869
where:
bonds (distance) C4'-P energy: -19.701
bonds (distance) P-C4' energy: -27.032
flat angles C4'-P-C4' energy: -24.565
flat angles P-C4'-P energy: -15.942
tors. eta vs tors. theta energy: -31.083
Dist. restrs. and SS energy: 9.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -463.363787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.363787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.608321 (E_RNA)
where:
Base-Base interactions energy: -357.477
where: short stacking energy: -139.031
Base-Backbone interact. energy: -0.389
local terms energy: -106.742272
where:
bonds (distance) C4'-P energy: -18.084
bonds (distance) P-C4' energy: -19.119
flat angles C4'-P-C4' energy: -18.553
flat angles P-C4'-P energy: -12.752
tors. eta vs tors. theta energy: -38.233
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: 10, replica: 1
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -377.942033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.942033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.430933 (E_RNA)
where:
Base-Base interactions energy: -285.175
where: short stacking energy: -107.350
Base-Backbone interact. energy: -1.135
local terms energy: -100.120964
where:
bonds (distance) C4'-P energy: -14.622
bonds (distance) P-C4' energy: -23.710
flat angles C4'-P-C4' energy: -24.025
flat angles P-C4'-P energy: -14.937
tors. eta vs tors. theta energy: -22.827
Dist. restrs. and SS energy: 8.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -560.199836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.199836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.479170 (E_RNA)
where:
Base-Base interactions energy: -414.415
where: short stacking energy: -163.972
Base-Backbone interact. energy: -0.434
local terms energy: -146.176689
where:
bonds (distance) C4'-P energy: -23.951
bonds (distance) P-C4' energy: -26.945
flat angles C4'-P-C4' energy: -31.861
flat angles P-C4'-P energy: -21.593
tors. eta vs tors. theta energy: -41.826
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -576.389693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.389693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.502939 (E_RNA)
where:
Base-Base interactions energy: -418.930
where: short stacking energy: -164.657
Base-Backbone interact. energy: -0.124
local terms energy: -157.449025
where:
bonds (distance) C4'-P energy: -30.917
bonds (distance) P-C4' energy: -30.813
flat angles C4'-P-C4' energy: -30.986
flat angles P-C4'-P energy: -18.706
tors. eta vs tors. theta energy: -46.027
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: 7
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -570.226025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.226025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.402991 (E_RNA)
where:
Base-Base interactions energy: -412.236
where: short stacking energy: -157.543
Base-Backbone interact. energy: -0.020
local terms energy: -158.147293
where:
bonds (distance) C4'-P energy: -30.799
bonds (distance) P-C4' energy: -31.689
flat angles C4'-P-C4' energy: -29.864
flat angles P-C4'-P energy: -22.663
tors. eta vs tors. theta energy: -43.133
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: 9
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -522.535068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.535068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.827027 (E_RNA)
where:
Base-Base interactions energy: -389.748
where: short stacking energy: -148.868
Base-Backbone interact. energy: 0.927
local terms energy: -134.006238
where:
bonds (distance) C4'-P energy: -19.230
bonds (distance) P-C4' energy: -27.733
flat angles C4'-P-C4' energy: -29.276
flat angles P-C4'-P energy: -21.746
tors. eta vs tors. theta energy: -36.022
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: 2
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -515.606505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.606505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.856303 (E_RNA)
where:
Base-Base interactions energy: -379.023
where: short stacking energy: -145.129
Base-Backbone interact. energy: -0.600
local terms energy: -137.232559
where:
bonds (distance) C4'-P energy: -29.483
bonds (distance) P-C4' energy: -23.610
flat angles C4'-P-C4' energy: -28.529
flat angles P-C4'-P energy: -19.374
tors. eta vs tors. theta energy: -36.236
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -511.852233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.852233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.234289 (E_RNA)
where:
Base-Base interactions energy: -390.803
where: short stacking energy: -146.551
Base-Backbone interact. energy: 1.671
local terms energy: -123.102144
where:
bonds (distance) C4'-P energy: -22.244
bonds (distance) P-C4' energy: -22.907
flat angles C4'-P-C4' energy: -28.491
flat angles P-C4'-P energy: -16.197
tors. eta vs tors. theta energy: -33.264
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: 7, replica: 10
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -501.608704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.608704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.016059 (E_RNA)
where:
Base-Base interactions energy: -367.482
where: short stacking energy: -132.500
Base-Backbone interact. energy: 2.710
local terms energy: -137.329439
where:
bonds (distance) C4'-P energy: -25.700
bonds (distance) P-C4' energy: -29.917
flat angles C4'-P-C4' energy: -27.600
flat angles P-C4'-P energy: -19.016
tors. eta vs tors. theta energy: -35.096
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -439.724061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.724061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.266104 (E_RNA)
where:
Base-Base interactions energy: -309.138
where: short stacking energy: -116.142
Base-Backbone interact. energy: -2.342
local terms energy: -136.785989
where:
bonds (distance) C4'-P energy: -21.709
bonds (distance) P-C4' energy: -27.389
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -23.869
tors. eta vs tors. theta energy: -34.246
Dist. restrs. and SS energy: 8.542 (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: 4
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -484.406165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.406165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.626914 (E_RNA)
where:
Base-Base interactions energy: -359.604
where: short stacking energy: -130.270
Base-Backbone interact. energy: 0.164
local terms energy: -125.186399
where:
bonds (distance) C4'-P energy: -21.255
bonds (distance) P-C4' energy: -26.732
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -14.320
tors. eta vs tors. theta energy: -31.674
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: 10, replica: 1
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -359.009758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.009758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.857128 (E_RNA)
where:
Base-Base interactions energy: -274.780
where: short stacking energy: -103.363
Base-Backbone interact. energy: -0.656
local terms energy: -94.421312
where:
bonds (distance) C4'-P energy: -30.416
bonds (distance) P-C4' energy: -17.314
flat angles C4'-P-C4' energy: -18.922
flat angles P-C4'-P energy: -6.111
tors. eta vs tors. theta energy: -21.658
Dist. restrs. and SS energy: 10.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -561.931496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.931496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.051585 (E_RNA)
where:
Base-Base interactions energy: -410.664
where: short stacking energy: -158.104
Base-Backbone interact. energy: 0.083
local terms energy: -151.470905
where:
bonds (distance) C4'-P energy: -29.636
bonds (distance) P-C4' energy: -28.923
flat angles C4'-P-C4' energy: -29.593
flat angles P-C4'-P energy: -21.282
tors. eta vs tors. theta energy: -42.036
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -578.394175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.394175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.503452 (E_RNA)
where:
Base-Base interactions energy: -416.566
where: short stacking energy: -166.092
Base-Backbone interact. energy: -0.122
local terms energy: -161.815606
where:
bonds (distance) C4'-P energy: -25.281
bonds (distance) P-C4' energy: -30.302
flat angles C4'-P-C4' energy: -32.863
flat angles P-C4'-P energy: -23.607
tors. eta vs tors. theta energy: -49.762
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: 7
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -577.008062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.008062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.251936 (E_RNA)
where:
Base-Base interactions energy: -417.681
where: short stacking energy: -166.158
Base-Backbone interact. energy: -0.006
local terms energy: -160.218285
where:
bonds (distance) C4'-P energy: -29.484
bonds (distance) P-C4' energy: -27.920
flat angles C4'-P-C4' energy: -31.240
flat angles P-C4'-P energy: -20.448
tors. eta vs tors. theta energy: -51.126
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -525.610185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.610185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.841050 (E_RNA)
where:
Base-Base interactions energy: -386.483
where: short stacking energy: -148.323
Base-Backbone interact. energy: 7.395
local terms energy: -146.753020
where:
bonds (distance) C4'-P energy: -27.591
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -35.420
flat angles P-C4'-P energy: -19.208
tors. eta vs tors. theta energy: -37.094
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: 9
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -510.971900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.971900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.625116 (E_RNA)
where:
Base-Base interactions energy: -381.679
where: short stacking energy: -143.888
Base-Backbone interact. energy: 0.043
local terms energy: -129.988767
where:
bonds (distance) C4'-P energy: -20.311
bonds (distance) P-C4' energy: -24.317
flat angles C4'-P-C4' energy: -28.156
flat angles P-C4'-P energy: -20.581
tors. eta vs tors. theta energy: -36.623
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -514.130353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.130353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.221732 (E_RNA)
where:
Base-Base interactions energy: -381.463
where: short stacking energy: -138.628
Base-Backbone interact. energy: -0.512
local terms energy: -134.486876
where:
bonds (distance) C4'-P energy: -27.965
bonds (distance) P-C4' energy: -17.683
flat angles C4'-P-C4' energy: -31.831
flat angles P-C4'-P energy: -17.247
tors. eta vs tors. theta energy: -39.760
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.240 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -500.777975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.777975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.357734 (E_RNA)
where:
Base-Base interactions energy: -378.432
where: short stacking energy: -139.359
Base-Backbone interact. energy: 2.268
local terms energy: -125.194137
where:
bonds (distance) C4'-P energy: -21.003
bonds (distance) P-C4' energy: -22.799
flat angles C4'-P-C4' energy: -33.316
flat angles P-C4'-P energy: -15.726
tors. eta vs tors. theta energy: -32.349
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: 4
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -469.753398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.753398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.497818 (E_RNA)
where:
Base-Base interactions energy: -351.722
where: short stacking energy: -132.663
Base-Backbone interact. energy: 3.666
local terms energy: -124.441762
where:
bonds (distance) C4'-P energy: -27.994
bonds (distance) P-C4' energy: -22.263
flat angles C4'-P-C4' energy: -22.291
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -32.775
Dist. restrs. and SS energy: 2.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -425.484505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.484505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.606950 (E_RNA)
where:
Base-Base interactions energy: -313.732
where: short stacking energy: -116.892
Base-Backbone interact. energy: -1.405
local terms energy: -121.469832
where:
bonds (distance) C4'-P energy: -28.052
bonds (distance) P-C4' energy: -22.379
flat angles C4'-P-C4' energy: -24.174
flat angles P-C4'-P energy: -14.871
tors. eta vs tors. theta energy: -31.993
Dist. restrs. and SS energy: 11.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -366.116099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.116099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.344108 (E_RNA)
where:
Base-Base interactions energy: -271.687
where: short stacking energy: -107.276
Base-Backbone interact. energy: 1.091
local terms energy: -106.748349
where:
bonds (distance) C4'-P energy: -14.405
bonds (distance) P-C4' energy: -27.753
flat angles C4'-P-C4' energy: -27.667
flat angles P-C4'-P energy: -11.186
tors. eta vs tors. theta energy: -25.738
Dist. restrs. and SS energy: 11.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -576.761689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.761689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.321366 (E_RNA)
where:
Base-Base interactions energy: -415.764
where: short stacking energy: -162.960
Base-Backbone interact. energy: -0.083
local terms energy: -161.473900
where:
bonds (distance) C4'-P energy: -33.687
bonds (distance) P-C4' energy: -26.578
flat angles C4'-P-C4' energy: -32.339
flat angles P-C4'-P energy: -21.523
tors. eta vs tors. theta energy: -47.346
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -551.521789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.521789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.748371 (E_RNA)
where:
Base-Base interactions energy: -407.450
where: short stacking energy: -155.041
Base-Backbone interact. energy: -0.255
local terms energy: -144.365391
where:
bonds (distance) C4'-P energy: -27.069
bonds (distance) P-C4' energy: -29.059
flat angles C4'-P-C4' energy: -29.430
flat angles P-C4'-P energy: -20.023
tors. eta vs tors. theta energy: -38.785
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -574.347014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.347014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.698297 (E_RNA)
where:
Base-Base interactions energy: -415.575
where: short stacking energy: -161.324
Base-Backbone interact. energy: -0.082
local terms energy: -159.082211
where:
bonds (distance) C4'-P energy: -21.499
bonds (distance) P-C4' energy: -32.561
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -25.644
tors. eta vs tors. theta energy: -48.542
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -531.599079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.599079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.173066 (E_RNA)
where:
Base-Base interactions energy: -390.670
where: short stacking energy: -150.748
Base-Backbone interact. energy: -0.881
local terms energy: -140.622532
where:
bonds (distance) C4'-P energy: -31.451
bonds (distance) P-C4' energy: -22.306
flat angles C4'-P-C4' energy: -30.033
flat angles P-C4'-P energy: -21.128
tors. eta vs tors. theta energy: -35.704
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -518.011544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.011544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.315243 (E_RNA)
where:
Base-Base interactions energy: -380.279
where: short stacking energy: -139.689
Base-Backbone interact. energy: -0.504
local terms energy: -137.532163
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -26.551
flat angles C4'-P-C4' energy: -26.802
flat angles P-C4'-P energy: -23.743
tors. eta vs tors. theta energy: -35.556
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -514.748830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.748830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.453604 (E_RNA)
where:
Base-Base interactions energy: -383.696
where: short stacking energy: -147.479
Base-Backbone interact. energy: -0.209
local terms energy: -135.149871
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -23.800
flat angles C4'-P-C4' energy: -31.795
flat angles P-C4'-P energy: -18.812
tors. eta vs tors. theta energy: -39.357
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.601 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -504.936633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.936633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.442384 (E_RNA)
where:
Base-Base interactions energy: -374.284
where: short stacking energy: -137.260
Base-Backbone interact. energy: 0.156
local terms energy: -131.314804
where:
bonds (distance) C4'-P energy: -22.035
bonds (distance) P-C4' energy: -24.751
flat angles C4'-P-C4' energy: -25.410
flat angles P-C4'-P energy: -21.271
tors. eta vs tors. theta energy: -37.848
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: 4
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -468.548579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.548579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.062107 (E_RNA)
where:
Base-Base interactions energy: -342.133
where: short stacking energy: -126.808
Base-Backbone interact. energy: 0.017
local terms energy: -126.946522
where:
bonds (distance) C4'-P energy: -16.518
bonds (distance) P-C4' energy: -24.945
flat angles C4'-P-C4' energy: -26.741
flat angles P-C4'-P energy: -25.533
tors. eta vs tors. theta energy: -33.210
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -437.509610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.509610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.004131 (E_RNA)
where:
Base-Base interactions energy: -320.850
where: short stacking energy: -120.665
Base-Backbone interact. energy: -0.341
local terms energy: -121.813375
where:
bonds (distance) C4'-P energy: -21.846
bonds (distance) P-C4' energy: -23.735
flat angles C4'-P-C4' energy: -25.373
flat angles P-C4'-P energy: -19.231
tors. eta vs tors. theta energy: -31.629
Dist. restrs. and SS energy: 5.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -364.198908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.198908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.673513 (E_RNA)
where:
Base-Base interactions energy: -262.795
where: short stacking energy: -100.233
Base-Backbone interact. energy: -0.670
local terms energy: -110.209003
where:
bonds (distance) C4'-P energy: -17.233
bonds (distance) P-C4' energy: -29.515
flat angles C4'-P-C4' energy: -22.486
flat angles P-C4'-P energy: -17.569
tors. eta vs tors. theta energy: -23.405
Dist. restrs. and SS energy: 9.475 (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: 85
Temperature: 0.900000
Total energy: -584.756215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.756215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.989569 (E_RNA)
where:
Base-Base interactions energy: -430.068
where: short stacking energy: -173.419
Base-Backbone interact. energy: -0.057
local terms energy: -157.727529
where:
bonds (distance) C4'-P energy: -25.613
bonds (distance) P-C4' energy: -28.641
flat angles C4'-P-C4' energy: -30.054
flat angles P-C4'-P energy: -23.930
tors. eta vs tors. theta energy: -49.490
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.863 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -578.811901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.811901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.043614 (E_RNA)
where:
Base-Base interactions energy: -417.978
where: short stacking energy: -169.045
Base-Backbone interact. energy: -0.164
local terms energy: -160.901908
where:
bonds (distance) C4'-P energy: -30.575
bonds (distance) P-C4' energy: -28.513
flat angles C4'-P-C4' energy: -32.917
flat angles P-C4'-P energy: -20.552
tors. eta vs tors. theta energy: -48.345
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: 85
Temperature: 1.000000
Total energy: -545.979822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.979822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.235103 (E_RNA)
where:
Base-Base interactions energy: -401.480
where: short stacking energy: -150.391
Base-Backbone interact. energy: -0.558
local terms energy: -144.710741
where:
bonds (distance) C4'-P energy: -29.448
bonds (distance) P-C4' energy: -26.291
flat angles C4'-P-C4' energy: -33.197
flat angles P-C4'-P energy: -17.994
tors. eta vs tors. theta energy: -37.781
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -539.420016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.420016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.592248 (E_RNA)
where:
Base-Base interactions energy: -397.837
where: short stacking energy: -155.726
Base-Backbone interact. energy: -0.313
local terms energy: -141.441830
where:
bonds (distance) C4'-P energy: -22.413
bonds (distance) P-C4' energy: -26.477
flat angles C4'-P-C4' energy: -28.610
flat angles P-C4'-P energy: -23.244
tors. eta vs tors. theta energy: -40.697
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: 9
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -531.176513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.176513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.907964 (E_RNA)
where:
Base-Base interactions energy: -393.590
where: short stacking energy: -146.243
Base-Backbone interact. energy: 1.241
local terms energy: -139.558483
where:
bonds (distance) C4'-P energy: -25.179
bonds (distance) P-C4' energy: -24.934
flat angles C4'-P-C4' energy: -30.257
flat angles P-C4'-P energy: -19.042
tors. eta vs tors. theta energy: -40.147
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -519.132279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.132279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.249911 (E_RNA)
where:
Base-Base interactions energy: -378.080
where: short stacking energy: -144.999
Base-Backbone interact. energy: -0.606
local terms energy: -140.759790
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -28.954
flat angles C4'-P-C4' energy: -25.977
flat angles P-C4'-P energy: -19.450
tors. eta vs tors. theta energy: -38.038
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -495.488892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.488892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.883751 (E_RNA)
where:
Base-Base interactions energy: -377.799
where: short stacking energy: -139.424
Base-Backbone interact. energy: -0.165
local terms energy: -117.919606
where:
bonds (distance) C4'-P energy: -17.621
bonds (distance) P-C4' energy: -28.208
flat angles C4'-P-C4' energy: -20.981
flat angles P-C4'-P energy: -14.961
tors. eta vs tors. theta energy: -36.149
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -458.139606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.139606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.347440 (E_RNA)
where:
Base-Base interactions energy: -340.395
where: short stacking energy: -131.186
Base-Backbone interact. energy: -0.602
local terms energy: -121.350241
where:
bonds (distance) C4'-P energy: -23.365
bonds (distance) P-C4' energy: -12.142
flat angles C4'-P-C4' energy: -26.571
flat angles P-C4'-P energy: -21.667
tors. eta vs tors. theta energy: -37.605
Dist. restrs. and SS energy: 4.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -437.931901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.931901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.154699 (E_RNA)
where:
Base-Base interactions energy: -313.321
where: short stacking energy: -114.157
Base-Backbone interact. energy: -1.078
local terms energy: -128.755633
where:
bonds (distance) C4'-P energy: -23.508
bonds (distance) P-C4' energy: -24.602
flat angles C4'-P-C4' energy: -25.714
flat angles P-C4'-P energy: -25.544
tors. eta vs tors. theta energy: -29.388
Dist. restrs. and SS energy: 5.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -364.024903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.024903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.042541 (E_RNA)
where:
Base-Base interactions energy: -274.263
where: short stacking energy: -102.820
Base-Backbone interact. energy: 1.533
local terms energy: -104.852678
where:
bonds (distance) C4'-P energy: -26.095
bonds (distance) P-C4' energy: -13.684
flat angles C4'-P-C4' energy: -25.609
flat angles P-C4'-P energy: -14.227
tors. eta vs tors. theta energy: -25.238
Dist. restrs. and SS energy: 9.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.539 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -587.321636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.321636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.903423 (E_RNA)
where:
Base-Base interactions energy: -421.868
where: short stacking energy: -169.686
Base-Backbone interact. energy: -0.122
local terms energy: -165.913102
where:
bonds (distance) C4'-P energy: -28.275
bonds (distance) P-C4' energy: -28.309
flat angles C4'-P-C4' energy: -33.550
flat angles P-C4'-P energy: -23.576
tors. eta vs tors. theta energy: -52.204
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: 2, replica: 7
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -582.306447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.306447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.482800 (E_RNA)
where:
Base-Base interactions energy: -421.312
where: short stacking energy: -167.275
Base-Backbone interact. energy: -0.023
local terms energy: -161.148056
where:
bonds (distance) C4'-P energy: -24.310
bonds (distance) P-C4' energy: -30.455
flat angles C4'-P-C4' energy: -31.354
flat angles P-C4'-P energy: -24.956
tors. eta vs tors. theta energy: -50.072
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: 5
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -546.258341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.258341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.542624 (E_RNA)
where:
Base-Base interactions energy: -405.445
where: short stacking energy: -157.611
Base-Backbone interact. energy: -0.554
local terms energy: -141.544866
where:
bonds (distance) C4'-P energy: -21.672
bonds (distance) P-C4' energy: -24.720
flat angles C4'-P-C4' energy: -30.836
flat angles P-C4'-P energy: -25.123
tors. eta vs tors. theta energy: -39.193
Dist. restrs. and SS energy: 0.284 (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: 86
Temperature: 1.050000
Total energy: -530.276382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.276382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.954071 (E_RNA)
where:
Base-Base interactions energy: -393.457
where: short stacking energy: -146.369
Base-Backbone interact. energy: 0.422
local terms energy: -139.085298
where:
bonds (distance) C4'-P energy: -24.951
bonds (distance) P-C4' energy: -27.816
flat angles C4'-P-C4' energy: -30.591
flat angles P-C4'-P energy: -17.856
tors. eta vs tors. theta energy: -37.871
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -508.439025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.439025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.884047 (E_RNA)
where:
Base-Base interactions energy: -365.994
where: short stacking energy: -139.770
Base-Backbone interact. energy: -1.803
local terms energy: -142.086797
where:
bonds (distance) C4'-P energy: -26.329
bonds (distance) P-C4' energy: -22.636
flat angles C4'-P-C4' energy: -27.293
flat angles P-C4'-P energy: -23.499
tors. eta vs tors. theta energy: -42.329
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: 6, replica: 9
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -517.539936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.539936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.644425 (E_RNA)
where:
Base-Base interactions energy: -374.926
where: short stacking energy: -137.514
Base-Backbone interact. energy: -0.985
local terms energy: -141.734211
where:
bonds (distance) C4'-P energy: -28.778
bonds (distance) P-C4' energy: -23.827
flat angles C4'-P-C4' energy: -29.584
flat angles P-C4'-P energy: -21.521
tors. eta vs tors. theta energy: -38.024
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: 6
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -490.705938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.705938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.080125 (E_RNA)
where:
Base-Base interactions energy: -357.037
where: short stacking energy: -140.988
Base-Backbone interact. energy: -1.405
local terms energy: -136.638260
where:
bonds (distance) C4'-P energy: -17.813
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -31.823
flat angles P-C4'-P energy: -22.316
tors. eta vs tors. theta energy: -36.239
Dist. restrs. and SS energy: 4.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -479.514282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.514282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.660348 (E_RNA)
where:
Base-Base interactions energy: -347.728
where: short stacking energy: -133.787
Base-Backbone interact. energy: 1.598
local terms energy: -136.529589
where:
bonds (distance) C4'-P energy: -26.242
bonds (distance) P-C4' energy: -19.982
flat angles C4'-P-C4' energy: -27.897
flat angles P-C4'-P energy: -24.764
tors. eta vs tors. theta energy: -37.644
Dist. restrs. and SS energy: 3.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -418.177493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.177493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.763832 (E_RNA)
where:
Base-Base interactions energy: -316.543
where: short stacking energy: -114.634
Base-Backbone interact. energy: -1.148
local terms energy: -106.072830
where:
bonds (distance) C4'-P energy: -24.739
bonds (distance) P-C4' energy: -12.677
flat angles C4'-P-C4' energy: -21.717
flat angles P-C4'-P energy: -15.843
tors. eta vs tors. theta energy: -31.097
Dist. restrs. and SS energy: 5.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -374.084869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.084869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.466834 (E_RNA)
where:
Base-Base interactions energy: -274.468
where: short stacking energy: -99.203
Base-Backbone interact. energy: 0.011
local terms energy: -109.035201
where:
bonds (distance) C4'-P energy: -19.180
bonds (distance) P-C4' energy: -21.923
flat angles C4'-P-C4' energy: -27.582
flat angles P-C4'-P energy: -19.646
tors. eta vs tors. theta energy: -20.703
Dist. restrs. and SS energy: 9.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -589.714664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.714664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.932039 (E_RNA)
where:
Base-Base interactions energy: -430.391
where: short stacking energy: -173.116
Base-Backbone interact. energy: -0.381
local terms energy: -159.387091
where:
bonds (distance) C4'-P energy: -25.590
bonds (distance) P-C4' energy: -25.610
flat angles C4'-P-C4' energy: -33.805
flat angles P-C4'-P energy: -25.134
tors. eta vs tors. theta energy: -49.248
Dist. restrs. and SS energy: 0.217 (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: 87
Temperature: 0.950000
Total energy: -568.954951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.954951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.306061 (E_RNA)
where:
Base-Base interactions energy: -421.842
where: short stacking energy: -167.287
Base-Backbone interact. energy: -0.013
local terms energy: -147.451694
where:
bonds (distance) C4'-P energy: -15.321
bonds (distance) P-C4' energy: -26.213
flat angles C4'-P-C4' energy: -31.870
flat angles P-C4'-P energy: -22.286
tors. eta vs tors. theta energy: -51.762
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: 5
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -534.946605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.946605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.154567 (E_RNA)
where:
Base-Base interactions energy: -396.388
where: short stacking energy: -150.549
Base-Backbone interact. energy: 0.738
local terms energy: -139.504794
where:
bonds (distance) C4'-P energy: -23.855
bonds (distance) P-C4' energy: -22.826
flat angles C4'-P-C4' energy: -31.471
flat angles P-C4'-P energy: -23.515
tors. eta vs tors. theta energy: -37.837
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -519.758024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.758024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.091874 (E_RNA)
where:
Base-Base interactions energy: -378.772
where: short stacking energy: -145.558
Base-Backbone interact. energy: -0.371
local terms energy: -145.456885
where:
bonds (distance) C4'-P energy: -27.278
bonds (distance) P-C4' energy: -29.947
flat angles C4'-P-C4' energy: -28.953
flat angles P-C4'-P energy: -19.763
tors. eta vs tors. theta energy: -39.515
Dist. restrs. and SS energy: 3.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -519.720575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.720575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.056473 (E_RNA)
where:
Base-Base interactions energy: -383.144
where: short stacking energy: -139.077
Base-Backbone interact. energy: 0.351
local terms energy: -137.263271
where:
bonds (distance) C4'-P energy: -18.364
bonds (distance) P-C4' energy: -29.769
flat angles C4'-P-C4' energy: -30.081
flat angles P-C4'-P energy: -21.451
tors. eta vs tors. theta energy: -37.598
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: 6
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -511.624090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.624090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.350894 (E_RNA)
where:
Base-Base interactions energy: -388.241
where: short stacking energy: -144.496
Base-Backbone interact. energy: -0.756
local terms energy: -123.354086
where:
bonds (distance) C4'-P energy: -23.926
bonds (distance) P-C4' energy: -26.035
flat angles C4'-P-C4' energy: -22.523
flat angles P-C4'-P energy: -15.177
tors. eta vs tors. theta energy: -35.694
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: 7, replica: 9
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -510.803583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.803583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.530104 (E_RNA)
where:
Base-Base interactions energy: -371.666
where: short stacking energy: -139.245
Base-Backbone interact. energy: -0.242
local terms energy: -139.621633
where:
bonds (distance) C4'-P energy: -27.473
bonds (distance) P-C4' energy: -26.704
flat angles C4'-P-C4' energy: -26.517
flat angles P-C4'-P energy: -21.226
tors. eta vs tors. theta energy: -37.700
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: 8, replica: 4
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -468.117011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.117011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.231254 (E_RNA)
where:
Base-Base interactions energy: -340.093
where: short stacking energy: -121.506
Base-Backbone interact. energy: 0.004
local terms energy: -129.141813
where:
bonds (distance) C4'-P energy: -20.760
bonds (distance) P-C4' energy: -28.392
flat angles C4'-P-C4' energy: -24.437
flat angles P-C4'-P energy: -19.632
tors. eta vs tors. theta energy: -35.920
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -457.559708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.559708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.657415 (E_RNA)
where:
Base-Base interactions energy: -334.525
where: short stacking energy: -125.958
Base-Backbone interact. energy: -0.827
local terms energy: -127.305911
where:
bonds (distance) C4'-P energy: -21.461
bonds (distance) P-C4' energy: -23.785
flat angles C4'-P-C4' energy: -26.547
flat angles P-C4'-P energy: -19.420
tors. eta vs tors. theta energy: -36.094
Dist. restrs. and SS energy: 5.098 (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: 1
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -401.744375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.744375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.408547 (E_RNA)
where:
Base-Base interactions energy: -286.158
where: short stacking energy: -105.076
Base-Backbone interact. energy: -0.024
local terms energy: -125.226211
where:
bonds (distance) C4'-P energy: -24.813
bonds (distance) P-C4' energy: -28.594
flat angles C4'-P-C4' energy: -29.227
flat angles P-C4'-P energy: -16.573
tors. eta vs tors. theta energy: -26.020
Dist. restrs. and SS energy: 9.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -572.537980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.537980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.863036 (E_RNA)
where:
Base-Base interactions energy: -410.874
where: short stacking energy: -161.647
Base-Backbone interact. energy: -0.704
local terms energy: -161.284905
where:
bonds (distance) C4'-P energy: -28.842
bonds (distance) P-C4' energy: -30.574
flat angles C4'-P-C4' energy: -33.796
flat angles P-C4'-P energy: -20.279
tors. eta vs tors. theta energy: -47.793
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: 3
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -579.535768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.535768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.693486 (E_RNA)
where:
Base-Base interactions energy: -419.463
where: short stacking energy: -168.283
Base-Backbone interact. energy: -0.006
local terms energy: -160.224582
where:
bonds (distance) C4'-P energy: -32.757
bonds (distance) P-C4' energy: -20.840
flat angles C4'-P-C4' energy: -32.447
flat angles P-C4'-P energy: -25.107
tors. eta vs tors. theta energy: -49.073
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: 10
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -545.839510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.839510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.964979 (E_RNA)
where:
Base-Base interactions energy: -392.581
where: short stacking energy: -148.198
Base-Backbone interact. energy: -0.026
local terms energy: -153.358061
where:
bonds (distance) C4'-P energy: -32.863
bonds (distance) P-C4' energy: -25.691
flat angles C4'-P-C4' energy: -32.483
flat angles P-C4'-P energy: -23.471
tors. eta vs tors. theta energy: -38.850
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: 5
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -530.241308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.241308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.532002 (E_RNA)
where:
Base-Base interactions energy: -397.629
where: short stacking energy: -149.519
Base-Backbone interact. energy: 1.778
local terms energy: -134.681362
where:
bonds (distance) C4'-P energy: -18.102
bonds (distance) P-C4' energy: -26.482
flat angles C4'-P-C4' energy: -30.771
flat angles P-C4'-P energy: -25.074
tors. eta vs tors. theta energy: -34.252
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: 2
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -513.390853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.390853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.757053 (E_RNA)
where:
Base-Base interactions energy: -374.452
where: short stacking energy: -145.761
Base-Backbone interact. energy: -0.746
local terms energy: -142.559256
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -28.768
flat angles P-C4'-P energy: -21.518
tors. eta vs tors. theta energy: -38.002
Dist. restrs. and SS energy: 4.366 (S_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: 88
Temperature: 1.150000
Total energy: -500.810831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.810831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.716426 (E_RNA)
where:
Base-Base interactions energy: -366.681
where: short stacking energy: -140.626
Base-Backbone interact. energy: -0.817
local terms energy: -135.219252
where:
bonds (distance) C4'-P energy: -27.686
bonds (distance) P-C4' energy: -28.782
flat angles C4'-P-C4' energy: -26.145
flat angles P-C4'-P energy: -19.255
tors. eta vs tors. theta energy: -33.353
Dist. restrs. and SS energy: 1.906 (S_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: 88
Temperature: 1.200000
Total energy: -506.354795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.354795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.047326 (E_RNA)
where:
Base-Base interactions energy: -378.302
where: short stacking energy: -147.185
Base-Backbone interact. energy: -0.471
local terms energy: -128.274228
where:
bonds (distance) C4'-P energy: -24.501
bonds (distance) P-C4' energy: -28.558
flat angles C4'-P-C4' energy: -27.160
flat angles P-C4'-P energy: -12.690
tors. eta vs tors. theta energy: -35.367
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -458.878413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.878413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.338108 (E_RNA)
where:
Base-Base interactions energy: -341.046
where: short stacking energy: -118.771
Base-Backbone interact. energy: -0.508
local terms energy: -119.783951
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -19.825
flat angles C4'-P-C4' energy: -23.077
flat angles P-C4'-P energy: -19.569
tors. eta vs tors. theta energy: -32.212
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: 9, replica: 8
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -459.765540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.765540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.864118 (E_RNA)
where:
Base-Base interactions energy: -335.659
where: short stacking energy: -125.432
Base-Backbone interact. energy: 0.340
local terms energy: -127.544579
where:
bonds (distance) C4'-P energy: -24.481
bonds (distance) P-C4' energy: -26.020
flat angles C4'-P-C4' energy: -18.777
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -34.133
Dist. restrs. and SS energy: 3.099 (S_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: 88
Temperature: 1.350000
Total energy: -380.653396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.653396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.816113 (E_RNA)
where:
Base-Base interactions energy: -279.617
where: short stacking energy: -104.982
Base-Backbone interact. energy: -0.857
local terms energy: -109.342936
where:
bonds (distance) C4'-P energy: -19.263
bonds (distance) P-C4' energy: -25.910
flat angles C4'-P-C4' energy: -24.790
flat angles P-C4'-P energy: -14.207
tors. eta vs tors. theta energy: -25.173
Dist. restrs. and SS energy: 9.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -575.210878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.210878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.577252 (E_RNA)
where:
Base-Base interactions energy: -403.655
where: short stacking energy: -160.447
Base-Backbone interact. energy: -0.002
local terms energy: -171.920686
where:
bonds (distance) C4'-P energy: -29.725
bonds (distance) P-C4' energy: -32.200
flat angles C4'-P-C4' energy: -34.519
flat angles P-C4'-P energy: -25.306
tors. eta vs tors. theta energy: -50.170
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: 2, replica: 10
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -547.350501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.350501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.639595 (E_RNA)
where:
Base-Base interactions energy: -401.811
where: short stacking energy: -155.630
Base-Backbone interact. energy: 2.280
local terms energy: -148.108574
where:
bonds (distance) C4'-P energy: -31.074
bonds (distance) P-C4' energy: -24.058
flat angles C4'-P-C4' energy: -32.537
flat angles P-C4'-P energy: -20.835
tors. eta vs tors. theta energy: -39.604
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -577.915116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.915116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.149530 (E_RNA)
where:
Base-Base interactions energy: -417.513
where: short stacking energy: -164.362
Base-Backbone interact. energy: -0.009
local terms energy: -160.749785
where:
bonds (distance) C4'-P energy: -27.766
bonds (distance) P-C4' energy: -31.270
flat angles C4'-P-C4' energy: -30.930
flat angles P-C4'-P energy: -22.371
tors. eta vs tors. theta energy: -48.412
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -527.454690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.454690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.873935 (E_RNA)
where:
Base-Base interactions energy: -388.342
where: short stacking energy: -153.048
Base-Backbone interact. energy: -0.793
local terms energy: -138.739160
where:
bonds (distance) C4'-P energy: -22.420
bonds (distance) P-C4' energy: -28.955
flat angles C4'-P-C4' energy: -30.140
flat angles P-C4'-P energy: -21.920
tors. eta vs tors. theta energy: -35.305
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -511.302262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.302262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.385164 (E_RNA)
where:
Base-Base interactions energy: -374.693
where: short stacking energy: -140.499
Base-Backbone interact. energy: -2.181
local terms energy: -134.511304
where:
bonds (distance) C4'-P energy: -22.517
bonds (distance) P-C4' energy: -25.588
flat angles C4'-P-C4' energy: -28.821
flat angles P-C4'-P energy: -20.633
tors. eta vs tors. theta energy: -36.951
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: 6
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -505.681841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.681841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.503286 (E_RNA)
where:
Base-Base interactions energy: -364.596
where: short stacking energy: -135.748
Base-Backbone interact. energy: -0.570
local terms energy: -141.337403
where:
bonds (distance) C4'-P energy: -21.489
bonds (distance) P-C4' energy: -26.633
flat angles C4'-P-C4' energy: -27.859
flat angles P-C4'-P energy: -24.812
tors. eta vs tors. theta energy: -40.545
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: 89
Temperature: 1.200000
Total energy: -499.975872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.975872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.020464 (E_RNA)
where:
Base-Base interactions energy: -375.298
where: short stacking energy: -149.639
Base-Backbone interact. energy: -0.772
local terms energy: -125.950264
where:
bonds (distance) C4'-P energy: -25.456
bonds (distance) P-C4' energy: -21.857
flat angles C4'-P-C4' energy: -27.443
flat angles P-C4'-P energy: -17.699
tors. eta vs tors. theta energy: -33.495
Dist. restrs. and SS energy: 2.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -465.835681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.835681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.072517 (E_RNA)
where:
Base-Base interactions energy: -353.499
where: short stacking energy: -131.506
Base-Backbone interact. energy: -0.419
local terms energy: -114.154782
where:
bonds (distance) C4'-P energy: -20.888
bonds (distance) P-C4' energy: -19.969
flat angles C4'-P-C4' energy: -18.053
flat angles P-C4'-P energy: -19.077
tors. eta vs tors. theta energy: -36.168
Dist. restrs. and SS energy: 2.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -435.747220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.747220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.103410 (E_RNA)
where:
Base-Base interactions energy: -328.109
where: short stacking energy: -119.504
Base-Backbone interact. energy: 1.955
local terms energy: -113.950226
where:
bonds (distance) C4'-P energy: -24.157
bonds (distance) P-C4' energy: -21.935
flat angles C4'-P-C4' energy: -25.804
flat angles P-C4'-P energy: -11.294
tors. eta vs tors. theta energy: -30.760
Dist. restrs. and SS energy: 4.356 (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: 1
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -396.765441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.765441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.376527 (E_RNA)
where:
Base-Base interactions energy: -294.063
where: short stacking energy: -110.100
Base-Backbone interact. energy: -0.391
local terms energy: -108.926245
where:
bonds (distance) C4'-P energy: -22.293
bonds (distance) P-C4' energy: -22.187
flat angles C4'-P-C4' energy: -26.816
flat angles P-C4'-P energy: -16.479
tors. eta vs tors. theta energy: -21.152
Dist. restrs. and SS energy: 6.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -581.188127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.188127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.524635 (E_RNA)
where:
Base-Base interactions energy: -416.229
where: short stacking energy: -162.344
Base-Backbone interact. energy: 0.307
local terms energy: -165.602612
where:
bonds (distance) C4'-P energy: -28.972
bonds (distance) P-C4' energy: -26.939
flat angles C4'-P-C4' energy: -34.138
flat angles P-C4'-P energy: -27.405
tors. eta vs tors. theta energy: -48.148
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: 10
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -548.838416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.838416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.211819 (E_RNA)
where:
Base-Base interactions energy: -402.380
where: short stacking energy: -159.286
Base-Backbone interact. energy: 2.221
local terms energy: -149.052217
where:
bonds (distance) C4'-P energy: -24.918
bonds (distance) P-C4' energy: -27.526
flat angles C4'-P-C4' energy: -31.066
flat angles P-C4'-P energy: -23.988
tors. eta vs tors. theta energy: -41.555
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -573.388515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.388515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.804749 (E_RNA)
where:
Base-Base interactions energy: -413.727
where: short stacking energy: -164.573
Base-Backbone interact. energy: -0.003
local terms energy: -160.514342
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -23.819
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -26.005
tors. eta vs tors. theta energy: -50.774
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -530.207727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.207727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.642151 (E_RNA)
where:
Base-Base interactions energy: -392.711
where: short stacking energy: -149.820
Base-Backbone interact. energy: 0.807
local terms energy: -139.386074
where:
bonds (distance) C4'-P energy: -26.698
bonds (distance) P-C4' energy: -23.299
flat angles C4'-P-C4' energy: -28.760
flat angles P-C4'-P energy: -22.662
tors. eta vs tors. theta energy: -37.966
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -520.477735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.477735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.155532 (E_RNA)
where:
Base-Base interactions energy: -385.776
where: short stacking energy: -148.604
Base-Backbone interact. energy: 4.024
local terms energy: -139.403403
where:
bonds (distance) C4'-P energy: -25.443
bonds (distance) P-C4' energy: -26.417
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -17.971
tors. eta vs tors. theta energy: -38.367
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -507.080472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.080472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.416713 (E_RNA)
where:
Base-Base interactions energy: -387.949
where: short stacking energy: -137.390
Base-Backbone interact. energy: -1.134
local terms energy: -118.333800
where:
bonds (distance) C4'-P energy: -13.434
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -25.931
flat angles P-C4'-P energy: -25.302
tors. eta vs tors. theta energy: -33.530
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: 7, replica: 8
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -485.966551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.966551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.022999 (E_RNA)
where:
Base-Base interactions energy: -351.914
where: short stacking energy: -138.785
Base-Backbone interact. energy: 2.020
local terms energy: -142.128161
where:
bonds (distance) C4'-P energy: -26.243
bonds (distance) P-C4' energy: -31.869
flat angles C4'-P-C4' energy: -24.000
flat angles P-C4'-P energy: -18.878
tors. eta vs tors. theta energy: -41.139
Dist. restrs. and SS energy: 6.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -491.358381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.358381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.537762 (E_RNA)
where:
Base-Base interactions energy: -357.236
where: short stacking energy: -129.164
Base-Backbone interact. energy: -0.584
local terms energy: -140.717873
where:
bonds (distance) C4'-P energy: -24.506
bonds (distance) P-C4' energy: -24.271
flat angles C4'-P-C4' energy: -29.989
flat angles P-C4'-P energy: -26.053
tors. eta vs tors. theta energy: -35.898
Dist. restrs. and SS energy: 7.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -449.753979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.753979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.009978 (E_RNA)
where:
Base-Base interactions energy: -342.473
where: short stacking energy: -125.924
Base-Backbone interact. energy: -0.267
local terms energy: -110.270470
where:
bonds (distance) C4'-P energy: -21.962
bonds (distance) P-C4' energy: -24.925
flat angles C4'-P-C4' energy: -23.832
flat angles P-C4'-P energy: -10.428
tors. eta vs tors. theta energy: -29.124
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: 10, replica: 1
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -389.709142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.709142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.731288 (E_RNA)
where:
Base-Base interactions energy: -285.726
where: short stacking energy: -106.071
Base-Backbone interact. energy: 0.982
local terms energy: -109.987519
where:
bonds (distance) C4'-P energy: -22.520
bonds (distance) P-C4' energy: -17.954
flat angles C4'-P-C4' energy: -21.543
flat angles P-C4'-P energy: -19.087
tors. eta vs tors. theta energy: -28.884
Dist. restrs. and SS energy: 5.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -590.161237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.161237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.256427 (E_RNA)
where:
Base-Base interactions energy: -429.519
where: short stacking energy: -175.081
Base-Backbone interact. energy: -0.005
local terms energy: -160.733089
where:
bonds (distance) C4'-P energy: -26.470
bonds (distance) P-C4' energy: -26.133
flat angles C4'-P-C4' energy: -30.917
flat angles P-C4'-P energy: -25.798
tors. eta vs tors. theta energy: -51.416
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: 3
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -573.548732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.548732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.951352 (E_RNA)
where:
Base-Base interactions energy: -422.157
where: short stacking energy: -162.900
Base-Backbone interact. energy: -0.159
local terms energy: -151.713651
where:
bonds (distance) C4'-P energy: -21.576
bonds (distance) P-C4' energy: -30.991
flat angles C4'-P-C4' energy: -33.908
flat angles P-C4'-P energy: -19.231
tors. eta vs tors. theta energy: -46.008
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -541.347490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.347490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.737685 (E_RNA)
where:
Base-Base interactions energy: -389.776
where: short stacking energy: -148.630
Base-Backbone interact. energy: 2.442
local terms energy: -154.403884
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -26.278
flat angles C4'-P-C4' energy: -33.320
flat angles P-C4'-P energy: -26.492
tors. eta vs tors. theta energy: -41.587
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: 4, replica: 5
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -526.420613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.420613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.601469 (E_RNA)
where:
Base-Base interactions energy: -382.184
where: short stacking energy: -144.329
Base-Backbone interact. energy: -0.692
local terms energy: -143.725923
where:
bonds (distance) C4'-P energy: -24.449
bonds (distance) P-C4' energy: -28.571
flat angles C4'-P-C4' energy: -31.340
flat angles P-C4'-P energy: -21.740
tors. eta vs tors. theta energy: -37.626
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -512.874938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.874938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.243040 (E_RNA)
where:
Base-Base interactions energy: -381.300
where: short stacking energy: -141.458
Base-Backbone interact. energy: 5.915
local terms energy: -137.858543
where:
bonds (distance) C4'-P energy: -26.989
bonds (distance) P-C4' energy: -26.726
flat angles C4'-P-C4' energy: -29.344
flat angles P-C4'-P energy: -18.792
tors. eta vs tors. theta energy: -36.008
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -503.799409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.799409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.056576 (E_RNA)
where:
Base-Base interactions energy: -380.147
where: short stacking energy: -146.201
Base-Backbone interact. energy: -0.291
local terms energy: -124.118890
where:
bonds (distance) C4'-P energy: -19.704
bonds (distance) P-C4' energy: -17.116
flat angles C4'-P-C4' energy: -27.787
flat angles P-C4'-P energy: -18.427
tors. eta vs tors. theta energy: -41.085
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -499.544408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.544408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.366262 (E_RNA)
where:
Base-Base interactions energy: -364.872
where: short stacking energy: -136.807
Base-Backbone interact. energy: -0.258
local terms energy: -135.235611
where:
bonds (distance) C4'-P energy: -22.911
bonds (distance) P-C4' energy: -23.063
flat angles C4'-P-C4' energy: -29.213
flat angles P-C4'-P energy: -23.144
tors. eta vs tors. theta energy: -36.904
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -472.619082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.619082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.411601 (E_RNA)
where:
Base-Base interactions energy: -352.004
where: short stacking energy: -139.657
Base-Backbone interact. energy: -0.562
local terms energy: -121.846250
where:
bonds (distance) C4'-P energy: -24.437
bonds (distance) P-C4' energy: -17.515
flat angles C4'-P-C4' energy: -28.312
flat angles P-C4'-P energy: -15.798
tors. eta vs tors. theta energy: -35.785
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -479.961245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.961245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.953750 (E_RNA)
where:
Base-Base interactions energy: -364.623
where: short stacking energy: -137.463
Base-Backbone interact. energy: 1.249
local terms energy: -117.579423
where:
bonds (distance) C4'-P energy: -15.028
bonds (distance) P-C4' energy: -25.193
flat angles C4'-P-C4' energy: -29.629
flat angles P-C4'-P energy: -13.252
tors. eta vs tors. theta energy: -34.477
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: 10, replica: 1
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -388.882905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.882905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.797554 (E_RNA)
where:
Base-Base interactions energy: -287.391
where: short stacking energy: -112.448
Base-Backbone interact. energy: -2.001
local terms energy: -117.405704
where:
bonds (distance) C4'-P energy: -22.290
bonds (distance) P-C4' energy: -27.022
flat angles C4'-P-C4' energy: -21.699
flat angles P-C4'-P energy: -16.548
tors. eta vs tors. theta energy: -29.847
Dist. restrs. and SS energy: 17.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -594.308493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.308493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.538510 (E_RNA)
where:
Base-Base interactions energy: -432.334
where: short stacking energy: -175.441
Base-Backbone interact. energy: -0.241
local terms energy: -162.776641
where:
bonds (distance) C4'-P energy: -26.412
bonds (distance) P-C4' energy: -27.732
flat angles C4'-P-C4' energy: -32.527
flat angles P-C4'-P energy: -25.091
tors. eta vs tors. theta energy: -51.015
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -579.915058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.915058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.332582 (E_RNA)
where:
Base-Base interactions energy: -415.798
where: short stacking energy: -172.730
Base-Backbone interact. energy: -0.079
local terms energy: -164.455981
where:
bonds (distance) C4'-P energy: -30.670
bonds (distance) P-C4' energy: -31.176
flat angles C4'-P-C4' energy: -28.707
flat angles P-C4'-P energy: -24.334
tors. eta vs tors. theta energy: -49.569
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -541.340873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.340873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.606532 (E_RNA)
where:
Base-Base interactions energy: -391.612
where: short stacking energy: -147.910
Base-Backbone interact. energy: -0.223
local terms energy: -149.770910
where:
bonds (distance) C4'-P energy: -30.585
bonds (distance) P-C4' energy: -28.074
flat angles C4'-P-C4' energy: -33.175
flat angles P-C4'-P energy: -17.225
tors. eta vs tors. theta energy: -40.711
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: 5
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -509.290027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.290027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.382962 (E_RNA)
where:
Base-Base interactions energy: -369.990
where: short stacking energy: -140.250
Base-Backbone interact. energy: 2.052
local terms energy: -142.444505
where:
bonds (distance) C4'-P energy: -27.487
bonds (distance) P-C4' energy: -29.964
flat angles C4'-P-C4' energy: -27.791
flat angles P-C4'-P energy: -19.361
tors. eta vs tors. theta energy: -37.842
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: 8
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -520.253880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.253880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.755945 (E_RNA)
where:
Base-Base interactions energy: -375.303
where: short stacking energy: -142.733
Base-Backbone interact. energy: -0.479
local terms energy: -144.973538
where:
bonds (distance) C4'-P energy: -25.273
bonds (distance) P-C4' energy: -30.694
flat angles C4'-P-C4' energy: -25.594
flat angles P-C4'-P energy: -21.667
tors. eta vs tors. theta energy: -41.745
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -515.628626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.628626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.270849 (E_RNA)
where:
Base-Base interactions energy: -387.396
where: short stacking energy: -147.902
Base-Backbone interact. energy: 0.391
local terms energy: -129.266587
where:
bonds (distance) C4'-P energy: -25.046
bonds (distance) P-C4' energy: -23.900
flat angles C4'-P-C4' energy: -25.261
flat angles P-C4'-P energy: -16.993
tors. eta vs tors. theta energy: -38.066
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: 4
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -496.199379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.199379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.958448 (E_RNA)
where:
Base-Base interactions energy: -353.629
where: short stacking energy: -126.574
Base-Backbone interact. energy: 0.753
local terms energy: -144.081925
where:
bonds (distance) C4'-P energy: -28.689
bonds (distance) P-C4' energy: -28.921
flat angles C4'-P-C4' energy: -27.453
flat angles P-C4'-P energy: -22.626
tors. eta vs tors. theta energy: -36.393
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: 8, replica: 2
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -491.797057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.797057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.302249 (E_RNA)
where:
Base-Base interactions energy: -365.415
where: short stacking energy: -131.943
Base-Backbone interact. energy: 1.115
local terms energy: -128.002447
where:
bonds (distance) C4'-P energy: -20.818
bonds (distance) P-C4' energy: -26.894
flat angles C4'-P-C4' energy: -23.797
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -33.818
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: 9, replica: 9
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -489.615633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.615633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.239175 (E_RNA)
where:
Base-Base interactions energy: -366.508
where: short stacking energy: -142.821
Base-Backbone interact. energy: -1.029
local terms energy: -122.702200
where:
bonds (distance) C4'-P energy: -16.024
bonds (distance) P-C4' energy: -21.761
flat angles C4'-P-C4' energy: -27.639
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -37.459
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -359.044393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.044393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.352793 (E_RNA)
where:
Base-Base interactions energy: -269.696
where: short stacking energy: -104.101
Base-Backbone interact. energy: -1.098
local terms energy: -101.558013
where:
bonds (distance) C4'-P energy: -23.454
bonds (distance) P-C4' energy: -24.732
flat angles C4'-P-C4' energy: -22.987
flat angles P-C4'-P energy: -10.658
tors. eta vs tors. theta energy: -19.728
Dist. restrs. and SS energy: 13.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -582.703282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.703282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.026352 (E_RNA)
where:
Base-Base interactions energy: -429.559
where: short stacking energy: -171.800
Base-Backbone interact. energy: -0.478
local terms energy: -152.989424
where:
bonds (distance) C4'-P energy: -23.730
bonds (distance) P-C4' energy: -25.458
flat angles C4'-P-C4' energy: -32.402
flat angles P-C4'-P energy: -21.516
tors. eta vs tors. theta energy: -49.883
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -582.354715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.354715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.410921 (E_RNA)
where:
Base-Base interactions energy: -428.746
where: short stacking energy: -173.096
Base-Backbone interact. energy: -0.612
local terms energy: -153.053122
where:
bonds (distance) C4'-P energy: -18.923
bonds (distance) P-C4' energy: -28.085
flat angles C4'-P-C4' energy: -30.857
flat angles P-C4'-P energy: -24.492
tors. eta vs tors. theta energy: -50.696
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -545.092604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.092604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.360134 (E_RNA)
where:
Base-Base interactions energy: -399.487
where: short stacking energy: -150.180
Base-Backbone interact. energy: 1.744
local terms energy: -147.616987
where:
bonds (distance) C4'-P energy: -28.365
bonds (distance) P-C4' energy: -25.151
flat angles C4'-P-C4' energy: -32.394
flat angles P-C4'-P energy: -22.058
tors. eta vs tors. theta energy: -39.649
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -531.228020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.228020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.007275 (E_RNA)
where:
Base-Base interactions energy: -380.553
where: short stacking energy: -136.279
Base-Backbone interact. energy: -1.609
local terms energy: -149.845094
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -28.317
flat angles C4'-P-C4' energy: -32.734
flat angles P-C4'-P energy: -19.517
tors. eta vs tors. theta energy: -42.219
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -514.530730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.530730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.115250 (E_RNA)
where:
Base-Base interactions energy: -378.347
where: short stacking energy: -141.191
Base-Backbone interact. energy: 1.900
local terms energy: -140.236380
where:
bonds (distance) C4'-P energy: -30.015
bonds (distance) P-C4' energy: -25.605
flat angles C4'-P-C4' energy: -32.795
flat angles P-C4'-P energy: -15.022
tors. eta vs tors. theta energy: -36.799
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -493.212726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.212726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.070142 (E_RNA)
where:
Base-Base interactions energy: -361.354
where: short stacking energy: -126.788
Base-Backbone interact. energy: -0.566
local terms energy: -132.150293
where:
bonds (distance) C4'-P energy: -27.115
bonds (distance) P-C4' energy: -16.726
flat angles C4'-P-C4' energy: -29.412
flat angles P-C4'-P energy: -24.504
tors. eta vs tors. theta energy: -34.392
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: 7, replica: 6
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -502.368534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.368534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.912821 (E_RNA)
where:
Base-Base interactions energy: -374.842
where: short stacking energy: -141.005
Base-Backbone interact. energy: 0.041
local terms energy: -128.111897
where:
bonds (distance) C4'-P energy: -22.939
bonds (distance) P-C4' energy: -33.107
flat angles C4'-P-C4' energy: -19.767
flat angles P-C4'-P energy: -16.855
tors. eta vs tors. theta energy: -35.443
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: 2
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -490.229341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.229341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.367320 (E_RNA)
where:
Base-Base interactions energy: -368.636
where: short stacking energy: -145.190
Base-Backbone interact. energy: 2.603
local terms energy: -125.334004
where:
bonds (distance) C4'-P energy: -18.854
bonds (distance) P-C4' energy: -27.706
flat angles C4'-P-C4' energy: -25.384
flat angles P-C4'-P energy: -18.066
tors. eta vs tors. theta energy: -35.324
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -478.450318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.450318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.346422 (E_RNA)
where:
Base-Base interactions energy: -361.028
where: short stacking energy: -132.555
Base-Backbone interact. energy: -0.401
local terms energy: -123.916722
where:
bonds (distance) C4'-P energy: -21.850
bonds (distance) P-C4' energy: -17.086
flat angles C4'-P-C4' energy: -25.500
flat angles P-C4'-P energy: -22.991
tors. eta vs tors. theta energy: -36.489
Dist. restrs. and SS energy: 6.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -368.962673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.962673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.533122 (E_RNA)
where:
Base-Base interactions energy: -272.096
where: short stacking energy: -102.760
Base-Backbone interact. energy: 3.303
local terms energy: -112.739500
where:
bonds (distance) C4'-P energy: -21.460
bonds (distance) P-C4' energy: -28.579
flat angles C4'-P-C4' energy: -20.689
flat angles P-C4'-P energy: -20.499
tors. eta vs tors. theta energy: -21.512
Dist. restrs. and SS energy: 12.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -585.743659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.743659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.872317 (E_RNA)
where:
Base-Base interactions energy: -426.506
where: short stacking energy: -169.736
Base-Backbone interact. energy: -0.006
local terms energy: -159.359651
where:
bonds (distance) C4'-P energy: -28.933
bonds (distance) P-C4' energy: -28.510
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -25.926
tors. eta vs tors. theta energy: -46.048
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: 7
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -581.684844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.684844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.007684 (E_RNA)
where:
Base-Base interactions energy: -415.867
where: short stacking energy: -169.416
Base-Backbone interact. energy: -0.157
local terms energy: -165.983260
where:
bonds (distance) C4'-P energy: -25.747
bonds (distance) P-C4' energy: -30.885
flat angles C4'-P-C4' energy: -36.417
flat angles P-C4'-P energy: -24.400
tors. eta vs tors. theta energy: -48.534
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -542.702084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.702084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.114530 (E_RNA)
where:
Base-Base interactions energy: -397.956
where: short stacking energy: -145.065
Base-Backbone interact. energy: -0.593
local terms energy: -144.565290
where:
bonds (distance) C4'-P energy: -26.715
bonds (distance) P-C4' energy: -25.603
flat angles C4'-P-C4' energy: -33.373
flat angles P-C4'-P energy: -19.570
tors. eta vs tors. theta energy: -39.305
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -541.892469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.892469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.908066 (E_RNA)
where:
Base-Base interactions energy: -396.146
where: short stacking energy: -149.229
Base-Backbone interact. energy: -0.505
local terms energy: -145.402707
where:
bonds (distance) C4'-P energy: -25.633
bonds (distance) P-C4' energy: -31.265
flat angles C4'-P-C4' energy: -22.970
flat angles P-C4'-P energy: -22.043
tors. eta vs tors. theta energy: -43.490
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -512.951924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.951924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.767250 (E_RNA)
where:
Base-Base interactions energy: -370.516
where: short stacking energy: -132.403
Base-Backbone interact. energy: -0.628
local terms energy: -142.623320
where:
bonds (distance) C4'-P energy: -26.131
bonds (distance) P-C4' energy: -27.167
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -22.704
tors. eta vs tors. theta energy: -35.064
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: 5
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -483.298888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.298888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.110924 (E_RNA)
where:
Base-Base interactions energy: -366.312
where: short stacking energy: -141.289
Base-Backbone interact. energy: -2.070
local terms energy: -118.247938
where:
bonds (distance) C4'-P energy: -12.968
bonds (distance) P-C4' energy: -25.748
flat angles C4'-P-C4' energy: -27.674
flat angles P-C4'-P energy: -16.177
tors. eta vs tors. theta energy: -35.682
Dist. restrs. and SS energy: 2.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -505.264301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.264301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.984826 (E_RNA)
where:
Base-Base interactions energy: -370.213
where: short stacking energy: -137.670
Base-Backbone interact. energy: 1.123
local terms energy: -137.157529
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -26.483
flat angles C4'-P-C4' energy: -28.556
flat angles P-C4'-P energy: -19.976
tors. eta vs tors. theta energy: -34.240
Dist. restrs. and SS energy: 0.721 (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: 6
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -493.835631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.835631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.424151 (E_RNA)
where:
Base-Base interactions energy: -368.972
where: short stacking energy: -141.965
Base-Backbone interact. energy: 1.183
local terms energy: -126.635722
where:
bonds (distance) C4'-P energy: -26.441
bonds (distance) P-C4' energy: -23.262
flat angles C4'-P-C4' energy: -28.297
flat angles P-C4'-P energy: -14.070
tors. eta vs tors. theta energy: -34.566
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -479.164838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.164838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.579352 (E_RNA)
where:
Base-Base interactions energy: -354.164
where: short stacking energy: -128.778
Base-Backbone interact. energy: 5.090
local terms energy: -132.505097
where:
bonds (distance) C4'-P energy: -26.501
bonds (distance) P-C4' energy: -25.690
flat angles C4'-P-C4' energy: -26.930
flat angles P-C4'-P energy: -16.988
tors. eta vs tors. theta energy: -36.396
Dist. restrs. and SS energy: 2.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -371.669395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.669395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.496583 (E_RNA)
where:
Base-Base interactions energy: -277.477
where: short stacking energy: -106.770
Base-Backbone interact. energy: 0.300
local terms energy: -108.319429
where:
bonds (distance) C4'-P energy: -20.482
bonds (distance) P-C4' energy: -24.574
flat angles C4'-P-C4' energy: -23.919
flat angles P-C4'-P energy: -18.184
tors. eta vs tors. theta energy: -21.161
Dist. restrs. and SS energy: 13.827 (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: 3
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -590.199950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.199950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.454996 (E_RNA)
where:
Base-Base interactions energy: -427.046
where: short stacking energy: -172.581
Base-Backbone interact. energy: -0.001
local terms energy: -163.513061
where:
bonds (distance) C4'-P energy: -27.413
bonds (distance) P-C4' energy: -24.939
flat angles C4'-P-C4' energy: -33.417
flat angles P-C4'-P energy: -26.937
tors. eta vs tors. theta energy: -50.807
Dist. restrs. and SS energy: 0.255 (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: 10
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -543.505800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.505800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.866439 (E_RNA)
where:
Base-Base interactions energy: -399.480
where: short stacking energy: -156.216
Base-Backbone interact. energy: -0.936
local terms energy: -145.019379
where:
bonds (distance) C4'-P energy: -24.870
bonds (distance) P-C4' energy: -30.658
flat angles C4'-P-C4' energy: -32.805
flat angles P-C4'-P energy: -17.227
tors. eta vs tors. theta energy: -39.460
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -573.060098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.060098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.000414 (E_RNA)
where:
Base-Base interactions energy: -417.357
where: short stacking energy: -164.311
Base-Backbone interact. energy: -0.506
local terms energy: -156.137049
where:
bonds (distance) C4'-P energy: -25.265
bonds (distance) P-C4' energy: -29.818
flat angles C4'-P-C4' energy: -31.602
flat angles P-C4'-P energy: -22.020
tors. eta vs tors. theta energy: -47.432
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -523.433842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.433842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.288256 (E_RNA)
where:
Base-Base interactions energy: -381.245
where: short stacking energy: -143.109
Base-Backbone interact. energy: -0.213
local terms energy: -143.830252
where:
bonds (distance) C4'-P energy: -28.536
bonds (distance) P-C4' energy: -25.583
flat angles C4'-P-C4' energy: -29.670
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -38.795
Dist. restrs. and SS energy: 1.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -529.514109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.514109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.080460 (E_RNA)
where:
Base-Base interactions energy: -397.778
where: short stacking energy: -151.683
Base-Backbone interact. energy: -0.423
local terms energy: -131.890744
where:
bonds (distance) C4'-P energy: -19.950
bonds (distance) P-C4' energy: -21.696
flat angles C4'-P-C4' energy: -26.935
flat angles P-C4'-P energy: -23.159
tors. eta vs tors. theta energy: -40.149
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -503.118890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.118890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.949720 (E_RNA)
where:
Base-Base interactions energy: -365.833
where: short stacking energy: -141.263
Base-Backbone interact. energy: -0.868
local terms energy: -138.052833
where:
bonds (distance) C4'-P energy: -25.820
bonds (distance) P-C4' energy: -28.279
flat angles C4'-P-C4' energy: -24.711
flat angles P-C4'-P energy: -22.075
tors. eta vs tors. theta energy: -37.168
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -478.620466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.620466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.497469 (E_RNA)
where:
Base-Base interactions energy: -347.741
where: short stacking energy: -130.998
Base-Backbone interact. energy: -0.846
local terms energy: -136.728735
where:
bonds (distance) C4'-P energy: -26.698
bonds (distance) P-C4' energy: -27.443
flat angles C4'-P-C4' energy: -29.851
flat angles P-C4'-P energy: -15.375
tors. eta vs tors. theta energy: -37.363
Dist. restrs. and SS energy: 5.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -487.110485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.110485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.605414 (E_RNA)
where:
Base-Base interactions energy: -363.002
where: short stacking energy: -141.048
Base-Backbone interact. energy: -0.251
local terms energy: -124.352721
where:
bonds (distance) C4'-P energy: -18.810
bonds (distance) P-C4' energy: -23.391
flat angles C4'-P-C4' energy: -25.339
flat angles P-C4'-P energy: -20.688
tors. eta vs tors. theta energy: -36.125
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -475.055411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.055411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.447019 (E_RNA)
where:
Base-Base interactions energy: -345.566
where: short stacking energy: -130.735
Base-Backbone interact. energy: -1.007
local terms energy: -129.874825
where:
bonds (distance) C4'-P energy: -17.941
bonds (distance) P-C4' energy: -26.986
flat angles C4'-P-C4' energy: -28.098
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -37.422
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -348.460059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.460059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.204688 (E_RNA)
where:
Base-Base interactions energy: -248.979
where: short stacking energy: -86.444
Base-Backbone interact. energy: 1.020
local terms energy: -113.246077
where:
bonds (distance) C4'-P energy: -26.777
bonds (distance) P-C4' energy: -27.218
flat angles C4'-P-C4' energy: -18.182
flat angles P-C4'-P energy: -14.529
tors. eta vs tors. theta energy: -26.540
Dist. restrs. and SS energy: 12.745 (S_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: 96
Temperature: 0.900000
Total energy: -593.540001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.540001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.674307 (E_RNA)
where:
Base-Base interactions energy: -421.234
where: short stacking energy: -168.311
Base-Backbone interact. energy: -0.004
local terms energy: -172.436000
where:
bonds (distance) C4'-P energy: -27.659
bonds (distance) P-C4' energy: -33.052
flat angles C4'-P-C4' energy: -34.089
flat angles P-C4'-P energy: -25.698
tors. eta vs tors. theta energy: -51.938
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: 96
Temperature: 0.950000
Total energy: -555.113364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.113364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.871467 (E_RNA)
where:
Base-Base interactions energy: -401.044
where: short stacking energy: -155.076
Base-Backbone interact. energy: -1.171
local terms energy: -153.915895
where:
bonds (distance) C4'-P energy: -25.099
bonds (distance) P-C4' energy: -31.724
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -25.126
tors. eta vs tors. theta energy: -42.318
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -561.231277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.231277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.381046 (E_RNA)
where:
Base-Base interactions energy: -412.491
where: short stacking energy: -160.018
Base-Backbone interact. energy: -0.002
local terms energy: -148.887715
where:
bonds (distance) C4'-P energy: -28.155
bonds (distance) P-C4' energy: -25.870
flat angles C4'-P-C4' energy: -25.584
flat angles P-C4'-P energy: -23.229
tors. eta vs tors. theta energy: -46.050
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -508.081131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.081131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.567091 (E_RNA)
where:
Base-Base interactions energy: -383.871
where: short stacking energy: -148.863
Base-Backbone interact. energy: 1.818
local terms energy: -126.513773
where:
bonds (distance) C4'-P energy: -25.077
bonds (distance) P-C4' energy: -20.406
flat angles C4'-P-C4' energy: -30.155
flat angles P-C4'-P energy: -17.518
tors. eta vs tors. theta energy: -33.358
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: 96
Temperature: 1.100000
Total energy: -524.853311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.853311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.529318 (E_RNA)
where:
Base-Base interactions energy: -391.916
where: short stacking energy: -154.976
Base-Backbone interact. energy: -0.432
local terms energy: -136.639339
where:
bonds (distance) C4'-P energy: -20.065
bonds (distance) P-C4' energy: -23.517
flat angles C4'-P-C4' energy: -33.529
flat angles P-C4'-P energy: -19.850
tors. eta vs tors. theta energy: -39.679
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.457 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -515.683185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.683185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.848254 (E_RNA)
where:
Base-Base interactions energy: -382.747
where: short stacking energy: -141.142
Base-Backbone interact. energy: -0.475
local terms energy: -132.625597
where:
bonds (distance) C4'-P energy: -26.814
bonds (distance) P-C4' energy: -22.582
flat angles C4'-P-C4' energy: -25.335
flat angles P-C4'-P energy: -19.678
tors. eta vs tors. theta energy: -38.216
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -496.937271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.937271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.873408 (E_RNA)
where:
Base-Base interactions energy: -369.537
where: short stacking energy: -133.767
Base-Backbone interact. energy: -0.265
local terms energy: -128.577884
where:
bonds (distance) C4'-P energy: -24.114
bonds (distance) P-C4' energy: -29.263
flat angles C4'-P-C4' energy: -24.618
flat angles P-C4'-P energy: -16.025
tors. eta vs tors. theta energy: -34.558
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -465.012013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.012013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.916575 (E_RNA)
where:
Base-Base interactions energy: -354.731
where: short stacking energy: -131.995
Base-Backbone interact. energy: -0.187
local terms energy: -110.998019
where:
bonds (distance) C4'-P energy: -17.788
bonds (distance) P-C4' energy: -12.741
flat angles C4'-P-C4' energy: -28.654
flat angles P-C4'-P energy: -16.561
tors. eta vs tors. theta energy: -35.256
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -483.413611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.413611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.750663 (E_RNA)
where:
Base-Base interactions energy: -365.499
where: short stacking energy: -131.876
Base-Backbone interact. energy: -1.304
local terms energy: -116.947059
where:
bonds (distance) C4'-P energy: -18.506
bonds (distance) P-C4' energy: -21.868
flat angles C4'-P-C4' energy: -28.824
flat angles P-C4'-P energy: -18.131
tors. eta vs tors. theta energy: -29.618
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: 10, replica: 1
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -374.606266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.606266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.881798 (E_RNA)
where:
Base-Base interactions energy: -278.356
where: short stacking energy: -97.528
Base-Backbone interact. energy: -0.419
local terms energy: -108.106896
where:
bonds (distance) C4'-P energy: -21.138
bonds (distance) P-C4' energy: -25.309
flat angles C4'-P-C4' energy: -22.948
flat angles P-C4'-P energy: -11.846
tors. eta vs tors. theta energy: -26.866
Dist. restrs. and SS energy: 12.276 (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: 3
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -587.464839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.464839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.698192 (E_RNA)
where:
Base-Base interactions energy: -424.705
where: short stacking energy: -171.840
Base-Backbone interact. energy: -0.001
local terms energy: -162.992189
where:
bonds (distance) C4'-P energy: -24.605
bonds (distance) P-C4' energy: -28.606
flat angles C4'-P-C4' energy: -35.428
flat angles P-C4'-P energy: -24.082
tors. eta vs tors. theta energy: -50.272
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: 97
Temperature: 0.950000
Total energy: -576.376248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.376248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.603930 (E_RNA)
where:
Base-Base interactions energy: -415.487
where: short stacking energy: -168.825
Base-Backbone interact. energy: -0.041
local terms energy: -161.075713
where:
bonds (distance) C4'-P energy: -26.958
bonds (distance) P-C4' energy: -30.183
flat angles C4'-P-C4' energy: -30.990
flat angles P-C4'-P energy: -24.501
tors. eta vs tors. theta energy: -48.444
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -532.208090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.208090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.477540 (E_RNA)
where:
Base-Base interactions energy: -385.272
where: short stacking energy: -141.079
Base-Backbone interact. energy: -0.427
local terms energy: -147.084145
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -25.695
flat angles C4'-P-C4' energy: -31.903
flat angles P-C4'-P energy: -22.160
tors. eta vs tors. theta energy: -38.831
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -519.606034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.606034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.785157 (E_RNA)
where:
Base-Base interactions energy: -369.638
where: short stacking energy: -130.768
Base-Backbone interact. energy: -0.259
local terms energy: -149.887996
where:
bonds (distance) C4'-P energy: -29.781
bonds (distance) P-C4' energy: -34.107
flat angles C4'-P-C4' energy: -32.946
flat angles P-C4'-P energy: -20.825
tors. eta vs tors. theta energy: -32.229
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: 4
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -517.633016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.633016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.651689 (E_RNA)
where:
Base-Base interactions energy: -379.652
where: short stacking energy: -136.065
Base-Backbone interact. energy: 0.220
local terms energy: -139.220034
where:
bonds (distance) C4'-P energy: -27.155
bonds (distance) P-C4' energy: -27.438
flat angles C4'-P-C4' energy: -30.272
flat angles P-C4'-P energy: -14.449
tors. eta vs tors. theta energy: -39.907
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: 6, replica: 8
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -520.708500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.708500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.159341 (E_RNA)
where:
Base-Base interactions energy: -381.446
where: short stacking energy: -142.426
Base-Backbone interact. energy: -0.183
local terms energy: -139.530732
where:
bonds (distance) C4'-P energy: -23.400
bonds (distance) P-C4' energy: -20.441
flat angles C4'-P-C4' energy: -30.381
flat angles P-C4'-P energy: -20.290
tors. eta vs tors. theta energy: -45.019
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: 9
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -489.688462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.688462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.297839 (E_RNA)
where:
Base-Base interactions energy: -375.223
where: short stacking energy: -144.165
Base-Backbone interact. energy: 0.264
local terms energy: -115.338733
where:
bonds (distance) C4'-P energy: -18.817
bonds (distance) P-C4' energy: -23.738
flat angles C4'-P-C4' energy: -18.584
flat angles P-C4'-P energy: -15.481
tors. eta vs tors. theta energy: -38.719
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -481.337998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.337998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.262574 (E_RNA)
where:
Base-Base interactions energy: -355.659
where: short stacking energy: -124.387
Base-Backbone interact. energy: -0.474
local terms energy: -126.129483
where:
bonds (distance) C4'-P energy: -27.103
bonds (distance) P-C4' energy: -21.326
flat angles C4'-P-C4' energy: -28.295
flat angles P-C4'-P energy: -15.120
tors. eta vs tors. theta energy: -34.285
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -479.401673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.401673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.935440 (E_RNA)
where:
Base-Base interactions energy: -350.261
where: short stacking energy: -119.354
Base-Backbone interact. energy: -0.770
local terms energy: -131.887261
where:
bonds (distance) C4'-P energy: -24.995
bonds (distance) P-C4' energy: -26.587
flat angles C4'-P-C4' energy: -25.864
flat angles P-C4'-P energy: -21.131
tors. eta vs tors. theta energy: -33.310
Dist. restrs. and SS energy: 2.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -342.595515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.595515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.280980 (E_RNA)
where:
Base-Base interactions energy: -256.158
where: short stacking energy: -99.323
Base-Backbone interact. energy: 1.577
local terms energy: -105.699714
where:
bonds (distance) C4'-P energy: -25.600
bonds (distance) P-C4' energy: -28.205
flat angles C4'-P-C4' energy: -16.477
flat angles P-C4'-P energy: -18.715
tors. eta vs tors. theta energy: -16.704
Dist. restrs. and SS energy: 17.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -588.897692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.897692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.013046 (E_RNA)
where:
Base-Base interactions energy: -420.214
where: short stacking energy: -165.499
Base-Backbone interact. energy: -0.031
local terms energy: -168.767428
where:
bonds (distance) C4'-P energy: -30.034
bonds (distance) P-C4' energy: -34.854
flat angles C4'-P-C4' energy: -29.314
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -49.051
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: 2, replica: 3
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -582.491822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.491822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.766023 (E_RNA)
where:
Base-Base interactions energy: -421.091
where: short stacking energy: -165.968
Base-Backbone interact. energy: -0.413
local terms energy: -161.261719
where:
bonds (distance) C4'-P energy: -27.091
bonds (distance) P-C4' energy: -33.857
flat angles C4'-P-C4' energy: -30.745
flat angles P-C4'-P energy: -21.055
tors. eta vs tors. theta energy: -48.514
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -545.999985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.999985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.152376 (E_RNA)
where:
Base-Base interactions energy: -404.470
where: short stacking energy: -154.476
Base-Backbone interact. energy: -0.823
local terms energy: -141.377409
where:
bonds (distance) C4'-P energy: -25.166
bonds (distance) P-C4' energy: -27.111
flat angles C4'-P-C4' energy: -30.443
flat angles P-C4'-P energy: -19.621
tors. eta vs tors. theta energy: -39.036
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -512.843855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.843855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.349921 (E_RNA)
where:
Base-Base interactions energy: -376.380
where: short stacking energy: -138.415
Base-Backbone interact. energy: -0.822
local terms energy: -136.923180
where:
bonds (distance) C4'-P energy: -25.353
bonds (distance) P-C4' energy: -20.013
flat angles C4'-P-C4' energy: -33.309
flat angles P-C4'-P energy: -20.059
tors. eta vs tors. theta energy: -38.190
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -548.082651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.082651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.421699 (E_RNA)
where:
Base-Base interactions energy: -404.234
where: short stacking energy: -157.086
Base-Backbone interact. energy: -0.002
local terms energy: -144.185662
where:
bonds (distance) C4'-P energy: -20.010
bonds (distance) P-C4' energy: -29.624
flat angles C4'-P-C4' energy: -28.056
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -46.789
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: 4
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -503.276725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.276725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.411616 (E_RNA)
where:
Base-Base interactions energy: -372.803
where: short stacking energy: -144.321
Base-Backbone interact. energy: 0.322
local terms energy: -131.931382
where:
bonds (distance) C4'-P energy: -17.363
bonds (distance) P-C4' energy: -23.615
flat angles C4'-P-C4' energy: -29.742
flat angles P-C4'-P energy: -23.805
tors. eta vs tors. theta energy: -37.407
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -485.860984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.860984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.572775 (E_RNA)
where:
Base-Base interactions energy: -359.626
where: short stacking energy: -134.122
Base-Backbone interact. energy: 1.689
local terms energy: -129.635502
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -25.616
flat angles C4'-P-C4' energy: -28.259
flat angles P-C4'-P energy: -14.308
tors. eta vs tors. theta energy: -34.154
Dist. restrs. and SS energy: 1.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -487.287362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.287362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.619974 (E_RNA)
where:
Base-Base interactions energy: -353.890
where: short stacking energy: -128.722
Base-Backbone interact. energy: 2.323
local terms energy: -136.052891
where:
bonds (distance) C4'-P energy: -28.034
bonds (distance) P-C4' energy: -23.544
flat angles C4'-P-C4' energy: -28.385
flat angles P-C4'-P energy: -19.424
tors. eta vs tors. theta energy: -36.666
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: 5
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -470.859394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.859394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.989575 (E_RNA)
where:
Base-Base interactions energy: -351.558
where: short stacking energy: -134.135
Base-Backbone interact. energy: 0.686
local terms energy: -122.117723
where:
bonds (distance) C4'-P energy: -22.332
bonds (distance) P-C4' energy: -24.456
flat angles C4'-P-C4' energy: -25.242
flat angles P-C4'-P energy: -15.459
tors. eta vs tors. theta energy: -34.628
Dist. restrs. and SS energy: 2.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -354.893008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.893008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.836991 (E_RNA)
where:
Base-Base interactions energy: -281.984
where: short stacking energy: -105.490
Base-Backbone interact. energy: -0.727
local terms energy: -87.125841
where:
bonds (distance) C4'-P energy: -22.046
bonds (distance) P-C4' energy: -7.811
flat angles C4'-P-C4' energy: -25.893
flat angles P-C4'-P energy: -6.032
tors. eta vs tors. theta energy: -25.344
Dist. restrs. and SS energy: 14.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -595.095765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.095765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.609599 (E_RNA)
where:
Base-Base interactions energy: -431.128
where: short stacking energy: -168.040
Base-Backbone interact. energy: -0.007
local terms energy: -164.859896
where:
bonds (distance) C4'-P energy: -26.148
bonds (distance) P-C4' energy: -30.826
flat angles C4'-P-C4' energy: -32.941
flat angles P-C4'-P energy: -24.047
tors. eta vs tors. theta energy: -50.898
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -574.084756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.084756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.331246 (E_RNA)
where:
Base-Base interactions energy: -412.678
where: short stacking energy: -165.659
Base-Backbone interact. energy: -0.288
local terms energy: -161.365996
where:
bonds (distance) C4'-P energy: -26.339
bonds (distance) P-C4' energy: -32.701
flat angles C4'-P-C4' energy: -31.883
flat angles P-C4'-P energy: -21.710
tors. eta vs tors. theta energy: -48.733
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: 10
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -530.479018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.479018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.963045 (E_RNA)
where:
Base-Base interactions energy: -394.310
where: short stacking energy: -148.585
Base-Backbone interact. energy: -1.026
local terms energy: -136.019118
where:
bonds (distance) C4'-P energy: -26.515
bonds (distance) P-C4' energy: -25.015
flat angles C4'-P-C4' energy: -28.868
flat angles P-C4'-P energy: -15.365
tors. eta vs tors. theta energy: -40.256
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -567.586193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.586193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.775286 (E_RNA)
where:
Base-Base interactions energy: -407.233
where: short stacking energy: -156.232
Base-Backbone interact. energy: -0.001
local terms energy: -160.541738
where:
bonds (distance) C4'-P energy: -26.227
bonds (distance) P-C4' energy: -29.269
flat angles C4'-P-C4' energy: -30.398
flat angles P-C4'-P energy: -25.024
tors. eta vs tors. theta energy: -49.623
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: 2
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -509.347795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.347795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.085798 (E_RNA)
where:
Base-Base interactions energy: -381.239
where: short stacking energy: -145.713
Base-Backbone interact. energy: 2.606
local terms energy: -135.511273
where:
bonds (distance) C4'-P energy: -28.926
bonds (distance) P-C4' energy: -18.200
flat angles C4'-P-C4' energy: -29.294
flat angles P-C4'-P energy: -22.104
tors. eta vs tors. theta energy: -36.988
Dist. restrs. and SS energy: 3.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -503.807078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.807078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.145615 (E_RNA)
where:
Base-Base interactions energy: -376.492
where: short stacking energy: -148.819
Base-Backbone interact. energy: -0.396
local terms energy: -127.257492
where:
bonds (distance) C4'-P energy: -25.151
bonds (distance) P-C4' energy: -16.368
flat angles C4'-P-C4' energy: -28.928
flat angles P-C4'-P energy: -17.310
tors. eta vs tors. theta energy: -39.501
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: 9
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -487.412513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.412513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.097763 (E_RNA)
where:
Base-Base interactions energy: -364.068
where: short stacking energy: -133.353
Base-Backbone interact. energy: -0.369
local terms energy: -123.660549
where:
bonds (distance) C4'-P energy: -26.024
bonds (distance) P-C4' energy: -20.403
flat angles C4'-P-C4' energy: -28.155
flat angles P-C4'-P energy: -17.647
tors. eta vs tors. theta energy: -31.431
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -492.641313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.641313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.533653 (E_RNA)
where:
Base-Base interactions energy: -370.215
where: short stacking energy: -136.539
Base-Backbone interact. energy: 1.385
local terms energy: -124.703225
where:
bonds (distance) C4'-P energy: -23.214
bonds (distance) P-C4' energy: -22.152
flat angles C4'-P-C4' energy: -29.587
flat angles P-C4'-P energy: -15.242
tors. eta vs tors. theta energy: -34.508
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -469.508060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.508060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.803954 (E_RNA)
where:
Base-Base interactions energy: -353.975
where: short stacking energy: -136.008
Base-Backbone interact. energy: 1.905
local terms energy: -118.733799
where:
bonds (distance) C4'-P energy: -26.196
bonds (distance) P-C4' energy: -21.839
flat angles C4'-P-C4' energy: -23.589
flat angles P-C4'-P energy: -17.953
tors. eta vs tors. theta energy: -29.157
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -361.522475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.522475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.731546 (E_RNA)
where:
Base-Base interactions energy: -259.119
where: short stacking energy: -101.333
Base-Backbone interact. energy: -1.170
local terms energy: -118.631531
where:
bonds (distance) C4'-P energy: -27.477
bonds (distance) P-C4' energy: -25.167
flat angles C4'-P-C4' energy: -18.443
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -28.366
Dist. restrs. and SS energy: 17.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -592.643314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.643314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.085196 (E_RNA)
where:
Base-Base interactions energy: -433.773
where: short stacking energy: -175.692
Base-Backbone interact. energy: -0.209
local terms energy: -159.102501
where:
bonds (distance) C4'-P energy: -25.279
bonds (distance) P-C4' energy: -29.232
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -20.751
tors. eta vs tors. theta energy: -51.994
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -581.422873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.422873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.710714 (E_RNA)
where:
Base-Base interactions energy: -418.301
where: short stacking energy: -167.374
Base-Backbone interact. energy: -0.003
local terms energy: -163.407320
where:
bonds (distance) C4'-P energy: -23.332
bonds (distance) P-C4' energy: -29.867
flat angles C4'-P-C4' energy: -35.728
flat angles P-C4'-P energy: -25.566
tors. eta vs tors. theta energy: -48.913
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -567.895185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.895185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.110593 (E_RNA)
where:
Base-Base interactions energy: -411.348
where: short stacking energy: -163.347
Base-Backbone interact. energy: -0.024
local terms energy: -156.739096
where:
bonds (distance) C4'-P energy: -28.760
bonds (distance) P-C4' energy: -27.688
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -21.191
tors. eta vs tors. theta energy: -49.722
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: 10
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -525.548962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.548962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.461472 (E_RNA)
where:
Base-Base interactions energy: -377.680
where: short stacking energy: -140.792
Base-Backbone interact. energy: 5.698
local terms energy: -154.628388
where:
bonds (distance) C4'-P energy: -28.767
bonds (distance) P-C4' energy: -31.657
flat angles C4'-P-C4' energy: -29.210
flat angles P-C4'-P energy: -24.248
tors. eta vs tors. theta energy: -40.746
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -522.352050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.352050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.684264 (E_RNA)
where:
Base-Base interactions energy: -381.889
where: short stacking energy: -143.759
Base-Backbone interact. energy: -0.187
local terms energy: -141.033550
where:
bonds (distance) C4'-P energy: -22.874
bonds (distance) P-C4' energy: -27.273
flat angles C4'-P-C4' energy: -28.560
flat angles P-C4'-P energy: -23.339
tors. eta vs tors. theta energy: -38.987
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -501.608769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.608769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.236120 (E_RNA)
where:
Base-Base interactions energy: -382.782
where: short stacking energy: -139.279
Base-Backbone interact. energy: 1.088
local terms energy: -120.542231
where:
bonds (distance) C4'-P energy: -31.725
bonds (distance) P-C4' energy: -20.192
flat angles C4'-P-C4' energy: -21.999
flat angles P-C4'-P energy: -13.422
tors. eta vs tors. theta energy: -33.204
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: 9
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -497.289589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.289589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.121153 (E_RNA)
where:
Base-Base interactions energy: -378.929
where: short stacking energy: -143.863
Base-Backbone interact. energy: -1.188
local terms energy: -118.004828
where:
bonds (distance) C4'-P energy: -16.452
bonds (distance) P-C4' energy: -21.469
flat angles C4'-P-C4' energy: -24.824
flat angles P-C4'-P energy: -17.770
tors. eta vs tors. theta energy: -37.490
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -485.120119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.120119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.406261 (E_RNA)
where:
Base-Base interactions energy: -358.837
where: short stacking energy: -128.130
Base-Backbone interact. energy: 1.976
local terms energy: -129.784611
where:
bonds (distance) C4'-P energy: -24.322
bonds (distance) P-C4' energy: -28.626
flat angles C4'-P-C4' energy: -24.044
flat angles P-C4'-P energy: -20.995
tors. eta vs tors. theta energy: -31.798
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -454.364707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.364707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.133197 (E_RNA)
where:
Base-Base interactions energy: -338.052
where: short stacking energy: -125.386
Base-Backbone interact. energy: 0.567
local terms energy: -119.648561
where:
bonds (distance) C4'-P energy: -27.627
bonds (distance) P-C4' energy: -15.994
flat angles C4'-P-C4' energy: -25.635
flat angles P-C4'-P energy: -19.672
tors. eta vs tors. theta energy: -30.721
Dist. restrs. and SS energy: 2.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -376.952464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.952464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.300725 (E_RNA)
where:
Base-Base interactions energy: -283.452
where: short stacking energy: -106.108
Base-Backbone interact. energy: -0.768
local terms energy: -101.081042
where:
bonds (distance) C4'-P energy: -25.733
bonds (distance) P-C4' energy: -18.669
flat angles C4'-P-C4' energy: -17.347
flat angles P-C4'-P energy: -9.903
tors. eta vs tors. theta energy: -29.429
Dist. restrs. and SS energy: 8.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -593.187539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.187539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.286831 (E_RNA)
where:
Base-Base interactions energy: -424.795
where: short stacking energy: -168.897
Base-Backbone interact. energy: -0.001
local terms energy: -169.341897
where:
bonds (distance) C4'-P energy: -29.696
bonds (distance) P-C4' energy: -27.199
flat angles C4'-P-C4' energy: -36.621
flat angles P-C4'-P energy: -25.461
tors. eta vs tors. theta energy: -50.365
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -564.936619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.936619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.047586 (E_RNA)
where:
Base-Base interactions energy: -408.931
where: short stacking energy: -156.632
Base-Backbone interact. energy: -0.005
local terms energy: -156.111182
where:
bonds (distance) C4'-P energy: -23.564
bonds (distance) P-C4' energy: -30.425
flat angles C4'-P-C4' energy: -30.454
flat angles P-C4'-P energy: -24.731
tors. eta vs tors. theta energy: -46.937
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: 3
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -573.921519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.921519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.180866 (E_RNA)
where:
Base-Base interactions energy: -419.106
where: short stacking energy: -167.928
Base-Backbone interact. energy: -0.001
local terms energy: -155.073993
where:
bonds (distance) C4'-P energy: -22.675
bonds (distance) P-C4' energy: -30.488
flat angles C4'-P-C4' energy: -30.533
flat angles P-C4'-P energy: -20.401
tors. eta vs tors. theta energy: -50.976
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: 2
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -520.108397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.108397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.584962 (E_RNA)
where:
Base-Base interactions energy: -384.408
where: short stacking energy: -142.033
Base-Backbone interact. energy: 0.663
local terms energy: -137.289679
where:
bonds (distance) C4'-P energy: -29.838
bonds (distance) P-C4' energy: -26.818
flat angles C4'-P-C4' energy: -27.380
flat angles P-C4'-P energy: -18.892
tors. eta vs tors. theta energy: -34.362
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -510.372437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.372437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.901550 (E_RNA)
where:
Base-Base interactions energy: -375.880
where: short stacking energy: -144.488
Base-Backbone interact. energy: -0.346
local terms energy: -137.091806
where:
bonds (distance) C4'-P energy: -15.549
bonds (distance) P-C4' energy: -30.471
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -20.875
tors. eta vs tors. theta energy: -37.902
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -499.414727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.414727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.093435 (E_RNA)
where:
Base-Base interactions energy: -375.444
where: short stacking energy: -141.707
Base-Backbone interact. energy: -1.216
local terms energy: -123.433485
where:
bonds (distance) C4'-P energy: -21.379
bonds (distance) P-C4' energy: -20.318
flat angles C4'-P-C4' energy: -23.225
flat angles P-C4'-P energy: -22.590
tors. eta vs tors. theta energy: -35.921
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -489.352321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.352321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.169074 (E_RNA)
where:
Base-Base interactions energy: -365.779
where: short stacking energy: -129.509
Base-Backbone interact. energy: 0.715
local terms energy: -126.104853
where:
bonds (distance) C4'-P energy: -22.628
bonds (distance) P-C4' energy: -24.456
flat angles C4'-P-C4' energy: -29.327
flat angles P-C4'-P energy: -16.830
tors. eta vs tors. theta energy: -32.864
Dist. restrs. and SS energy: 1.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -461.399945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.399945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.284064 (E_RNA)
where:
Base-Base interactions energy: -347.211
where: short stacking energy: -129.706
Base-Backbone interact. energy: 0.108
local terms energy: -117.181371
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -28.128
flat angles C4'-P-C4' energy: -24.532
flat angles P-C4'-P energy: -15.553
tors. eta vs tors. theta energy: -29.588
Dist. restrs. and SS energy: 2.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -451.629390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.629390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.884780 (E_RNA)
where:
Base-Base interactions energy: -333.790
where: short stacking energy: -121.944
Base-Backbone interact. energy: 4.094
local terms energy: -125.189302
where:
bonds (distance) C4'-P energy: -29.848
bonds (distance) P-C4' energy: -32.101
flat angles C4'-P-C4' energy: -21.568
flat angles P-C4'-P energy: -10.647
tors. eta vs tors. theta energy: -31.026
Dist. restrs. and SS energy: 3.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -386.739124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.739124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.034806 (E_RNA)
where:
Base-Base interactions energy: -280.539
where: short stacking energy: -109.063
Base-Backbone interact. energy: -0.636
local terms energy: -117.860144
where:
bonds (distance) C4'-P energy: -17.644
bonds (distance) P-C4' energy: -27.277
flat angles C4'-P-C4' energy: -25.514
flat angles P-C4'-P energy: -19.408
tors. eta vs tors. theta energy: -28.017
Dist. restrs. and SS energy: 12.296 (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: 8
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -568.576406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.576406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.147692 (E_RNA)
where:
Base-Base interactions energy: -412.304
where: short stacking energy: -158.477
Base-Backbone interact. energy: -0.938
local terms energy: -157.183469
where:
bonds (distance) C4'-P energy: -25.076
bonds (distance) P-C4' energy: -31.422
flat angles C4'-P-C4' energy: -31.676
flat angles P-C4'-P energy: -24.351
tors. eta vs tors. theta energy: -44.658
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -579.470308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.470308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.630509 (E_RNA)
where:
Base-Base interactions energy: -419.610
where: short stacking energy: -165.384
Base-Backbone interact. energy: -0.000
local terms energy: -160.227709
where:
bonds (distance) C4'-P energy: -31.033
bonds (distance) P-C4' energy: -28.540
flat angles C4'-P-C4' energy: -32.810
flat angles P-C4'-P energy: -21.467
tors. eta vs tors. theta energy: -46.378
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -534.213568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.213568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.460094 (E_RNA)
where:
Base-Base interactions energy: -393.236
where: short stacking energy: -146.501
Base-Backbone interact. energy: 2.078
local terms energy: -143.469531
where:
bonds (distance) C4'-P energy: -22.832
bonds (distance) P-C4' energy: -26.695
flat angles C4'-P-C4' energy: -32.110
flat angles P-C4'-P energy: -22.128
tors. eta vs tors. theta energy: -39.704
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -565.909278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.909278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.103070 (E_RNA)
where:
Base-Base interactions energy: -404.182
where: short stacking energy: -156.645
Base-Backbone interact. energy: -0.000
local terms energy: -161.921091
where:
bonds (distance) C4'-P energy: -28.275
bonds (distance) P-C4' energy: -24.832
flat angles C4'-P-C4' energy: -34.380
flat angles P-C4'-P energy: -24.375
tors. eta vs tors. theta energy: -50.059
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -508.052555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.052555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.466040 (E_RNA)
where:
Base-Base interactions energy: -370.792
where: short stacking energy: -137.248
Base-Backbone interact. energy: -0.575
local terms energy: -137.099008
where:
bonds (distance) C4'-P energy: -22.418
bonds (distance) P-C4' energy: -29.510
flat angles C4'-P-C4' energy: -26.634
flat angles P-C4'-P energy: -24.348
tors. eta vs tors. theta energy: -34.189
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: 10
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -520.259203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.259203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.850608 (E_RNA)
where:
Base-Base interactions energy: -391.297
where: short stacking energy: -139.372
Base-Backbone interact. energy: -0.604
local terms energy: -131.927626
where:
bonds (distance) C4'-P energy: -21.478
bonds (distance) P-C4' energy: -21.866
flat angles C4'-P-C4' energy: -29.323
flat angles P-C4'-P energy: -19.639
tors. eta vs tors. theta energy: -39.621
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.978 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -484.291529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.291529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.740267 (E_RNA)
where:
Base-Base interactions energy: -351.518
where: short stacking energy: -130.410
Base-Backbone interact. energy: 0.590
local terms energy: -134.812484
where:
bonds (distance) C4'-P energy: -25.226
bonds (distance) P-C4' energy: -28.975
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -15.136
tors. eta vs tors. theta energy: -33.638
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -484.748789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.748789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.352431 (E_RNA)
where:
Base-Base interactions energy: -361.683
where: short stacking energy: -131.078
Base-Backbone interact. energy: 0.777
local terms energy: -124.446609
where:
bonds (distance) C4'-P energy: -18.521
bonds (distance) P-C4' energy: -25.415
flat angles C4'-P-C4' energy: -30.119
flat angles P-C4'-P energy: -13.715
tors. eta vs tors. theta energy: -36.677
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: 9, replica: 5
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -474.083998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.083998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.129575 (E_RNA)
where:
Base-Base interactions energy: -347.507
where: short stacking energy: -123.840
Base-Backbone interact. energy: 2.911
local terms energy: -133.102225
where:
bonds (distance) C4'-P energy: -25.021
bonds (distance) P-C4' energy: -26.153
flat angles C4'-P-C4' energy: -28.514
flat angles P-C4'-P energy: -19.785
tors. eta vs tors. theta energy: -33.630
Dist. restrs. and SS energy: 2.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -360.520476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.520476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.061068 (E_RNA)
where:
Base-Base interactions energy: -269.411
where: short stacking energy: -97.105
Base-Backbone interact. energy: -0.842
local terms energy: -101.985607
where:
bonds (distance) C4'-P energy: -28.926
bonds (distance) P-C4' energy: -15.044
flat angles C4'-P-C4' energy: -23.165
flat angles P-C4'-P energy: -14.610
tors. eta vs tors. theta energy: -20.240
Dist. restrs. and SS energy: 9.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -577.572120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.572120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.695570 (E_RNA)
where:
Base-Base interactions energy: -414.611
where: short stacking energy: -162.338
Base-Backbone interact. energy: 0.749
local terms energy: -163.833801
where:
bonds (distance) C4'-P energy: -22.261
bonds (distance) P-C4' energy: -32.167
flat angles C4'-P-C4' energy: -35.407
flat angles P-C4'-P energy: -26.387
tors. eta vs tors. theta energy: -47.611
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: 7
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -581.175272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.175272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.275814 (E_RNA)
where:
Base-Base interactions energy: -424.309
where: short stacking energy: -166.462
Base-Backbone interact. energy: -0.577
local terms energy: -156.389265
where:
bonds (distance) C4'-P energy: -24.739
bonds (distance) P-C4' energy: -28.347
flat angles C4'-P-C4' energy: -31.508
flat angles P-C4'-P energy: -24.874
tors. eta vs tors. theta energy: -46.921
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -530.033390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.033390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.788609 (E_RNA)
where:
Base-Base interactions energy: -386.431
where: short stacking energy: -145.250
Base-Backbone interact. energy: 0.134
local terms energy: -144.491566
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -26.134
flat angles C4'-P-C4' energy: -29.817
flat angles P-C4'-P energy: -20.887
tors. eta vs tors. theta energy: -39.312
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -558.935515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.935515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.156174 (E_RNA)
where:
Base-Base interactions energy: -410.148
where: short stacking energy: -162.338
Base-Backbone interact. energy: -0.020
local terms energy: -148.988180
where:
bonds (distance) C4'-P energy: -25.461
bonds (distance) P-C4' energy: -24.176
flat angles C4'-P-C4' energy: -27.107
flat angles P-C4'-P energy: -23.786
tors. eta vs tors. theta energy: -48.459
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -516.714524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.714524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.939185 (E_RNA)
where:
Base-Base interactions energy: -381.406
where: short stacking energy: -140.917
Base-Backbone interact. energy: -1.044
local terms energy: -134.489014
where:
bonds (distance) C4'-P energy: -23.733
bonds (distance) P-C4' energy: -29.373
flat angles C4'-P-C4' energy: -30.668
flat angles P-C4'-P energy: -19.074
tors. eta vs tors. theta energy: -31.641
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: 10
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -513.215357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.215357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.426334 (E_RNA)
where:
Base-Base interactions energy: -379.611
where: short stacking energy: -143.114
Base-Backbone interact. energy: 1.957
local terms energy: -137.325604
where:
bonds (distance) C4'-P energy: -26.919
bonds (distance) P-C4' energy: -23.228
flat angles C4'-P-C4' energy: -29.870
flat angles P-C4'-P energy: -19.887
tors. eta vs tors. theta energy: -37.421
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -500.921604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.921604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.325194 (E_RNA)
where:
Base-Base interactions energy: -371.719
where: short stacking energy: -134.863
Base-Backbone interact. energy: -0.103
local terms energy: -130.503120
where:
bonds (distance) C4'-P energy: -23.122
bonds (distance) P-C4' energy: -23.684
flat angles C4'-P-C4' energy: -26.655
flat angles P-C4'-P energy: -22.477
tors. eta vs tors. theta energy: -34.566
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -474.030844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.030844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.869497 (E_RNA)
where:
Base-Base interactions energy: -347.208
where: short stacking energy: -130.002
Base-Backbone interact. energy: 1.523
local terms energy: -129.184464
where:
bonds (distance) C4'-P energy: -28.436
bonds (distance) P-C4' energy: -26.089
flat angles C4'-P-C4' energy: -25.327
flat angles P-C4'-P energy: -17.469
tors. eta vs tors. theta energy: -31.864
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -468.498317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.498317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.224935 (E_RNA)
where:
Base-Base interactions energy: -356.603
where: short stacking energy: -135.843
Base-Backbone interact. energy: -0.666
local terms energy: -111.956596
where:
bonds (distance) C4'-P energy: -11.120
bonds (distance) P-C4' energy: -30.315
flat angles C4'-P-C4' energy: -20.430
flat angles P-C4'-P energy: -15.110
tors. eta vs tors. theta energy: -34.982
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -339.508336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.508336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.697691 (E_RNA)
where:
Base-Base interactions energy: -264.251
where: short stacking energy: -87.199
Base-Backbone interact. energy: -0.268
local terms energy: -87.178012
where:
bonds (distance) C4'-P energy: -21.303
bonds (distance) P-C4' energy: -16.765
flat angles C4'-P-C4' energy: -14.921
flat angles P-C4'-P energy: -14.055
tors. eta vs tors. theta energy: -20.135
Dist. restrs. and SS energy: 12.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -589.614156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.614156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.845166 (E_RNA)
where:
Base-Base interactions energy: -424.700
where: short stacking energy: -166.292
Base-Backbone interact. energy: 0.229
local terms energy: -166.396396
where:
bonds (distance) C4'-P energy: -26.563
bonds (distance) P-C4' energy: -25.637
flat angles C4'-P-C4' energy: -37.868
flat angles P-C4'-P energy: -25.311
tors. eta vs tors. theta energy: -51.017
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -584.265502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.265502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.451737 (E_RNA)
where:
Base-Base interactions energy: -417.216
where: short stacking energy: -166.551
Base-Backbone interact. energy: -0.162
local terms energy: -167.074140
where:
bonds (distance) C4'-P energy: -31.532
bonds (distance) P-C4' energy: -29.724
flat angles C4'-P-C4' energy: -32.371
flat angles P-C4'-P energy: -25.752
tors. eta vs tors. theta energy: -47.695
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -566.864171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.864171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.063041 (E_RNA)
where:
Base-Base interactions energy: -410.690
where: short stacking energy: -160.316
Base-Backbone interact. energy: -0.001
local terms energy: -156.372908
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -25.409
flat angles C4'-P-C4' energy: -35.248
flat angles P-C4'-P energy: -23.724
tors. eta vs tors. theta energy: -48.157
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: 4, replica: 2
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -524.820693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.820693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.381630 (E_RNA)
where:
Base-Base interactions energy: -382.272
where: short stacking energy: -144.888
Base-Backbone interact. energy: 0.122
local terms energy: -143.231069
where:
bonds (distance) C4'-P energy: -28.061
bonds (distance) P-C4' energy: -25.191
flat angles C4'-P-C4' energy: -30.750
flat angles P-C4'-P energy: -22.469
tors. eta vs tors. theta energy: -36.760
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: 9
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -522.097870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.097870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.341374 (E_RNA)
where:
Base-Base interactions energy: -396.186
where: short stacking energy: -149.739
Base-Backbone interact. energy: 3.709
local terms energy: -129.864149
where:
bonds (distance) C4'-P energy: -24.297
bonds (distance) P-C4' energy: -24.832
flat angles C4'-P-C4' energy: -27.561
flat angles P-C4'-P energy: -16.637
tors. eta vs tors. theta energy: -36.537
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -518.238201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.238201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.999651 (E_RNA)
where:
Base-Base interactions energy: -376.623
where: short stacking energy: -143.087
Base-Backbone interact. energy: 0.338
local terms energy: -143.147635
where:
bonds (distance) C4'-P energy: -16.627
bonds (distance) P-C4' energy: -33.413
flat angles C4'-P-C4' energy: -31.133
flat angles P-C4'-P energy: -24.330
tors. eta vs tors. theta energy: -37.645
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -482.247970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.247970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.420725 (E_RNA)
where:
Base-Base interactions energy: -354.873
where: short stacking energy: -136.948
Base-Backbone interact. energy: -0.343
local terms energy: -128.204644
where:
bonds (distance) C4'-P energy: -21.234
bonds (distance) P-C4' energy: -26.681
flat angles C4'-P-C4' energy: -26.001
flat angles P-C4'-P energy: -18.063
tors. eta vs tors. theta energy: -36.226
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -490.546295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.546295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.915688 (E_RNA)
where:
Base-Base interactions energy: -366.284
where: short stacking energy: -138.218
Base-Backbone interact. energy: -1.135
local terms energy: -123.496796
where:
bonds (distance) C4'-P energy: -19.679
bonds (distance) P-C4' energy: -27.762
flat angles C4'-P-C4' energy: -22.786
flat angles P-C4'-P energy: -17.029
tors. eta vs tors. theta energy: -36.241
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: 4
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -463.929065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.929065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.662468 (E_RNA)
where:
Base-Base interactions energy: -341.856
where: short stacking energy: -125.282
Base-Backbone interact. energy: 1.122
local terms energy: -123.928492
where:
bonds (distance) C4'-P energy: -14.916
bonds (distance) P-C4' energy: -33.616
flat angles C4'-P-C4' energy: -23.371
flat angles P-C4'-P energy: -19.386
tors. eta vs tors. theta energy: -32.639
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -356.843189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.843189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.837611 (E_RNA)
where:
Base-Base interactions energy: -267.649
where: short stacking energy: -95.348
Base-Backbone interact. energy: -0.736
local terms energy: -108.601267
where:
bonds (distance) C4'-P energy: -29.666
bonds (distance) P-C4' energy: -17.555
flat angles C4'-P-C4' energy: -27.843
flat angles P-C4'-P energy: -14.711
tors. eta vs tors. theta energy: -18.826
Dist. restrs. and SS energy: 19.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -593.215853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.215853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.246176 (E_RNA)
where:
Base-Base interactions energy: -426.483
where: short stacking energy: -166.495
Base-Backbone interact. energy: -0.047
local terms energy: -166.715595
where:
bonds (distance) C4'-P energy: -25.323
bonds (distance) P-C4' energy: -32.606
flat angles C4'-P-C4' energy: -32.209
flat angles P-C4'-P energy: -25.495
tors. eta vs tors. theta energy: -51.083
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: 2, replica: 3
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -584.354300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.354300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.479807 (E_RNA)
where:
Base-Base interactions energy: -423.518
where: short stacking energy: -164.537
Base-Backbone interact. energy: -0.023
local terms energy: -160.938789
where:
bonds (distance) C4'-P energy: -29.752
bonds (distance) P-C4' energy: -21.638
flat angles C4'-P-C4' energy: -34.840
flat angles P-C4'-P energy: -25.944
tors. eta vs tors. theta energy: -48.764
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: 7
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -570.001263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.001263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.325369 (E_RNA)
where:
Base-Base interactions energy: -411.590
where: short stacking energy: -162.753
Base-Backbone interact. energy: -0.002
local terms energy: -158.733121
where:
bonds (distance) C4'-P energy: -29.540
bonds (distance) P-C4' energy: -25.540
flat angles C4'-P-C4' energy: -31.406
flat angles P-C4'-P energy: -24.197
tors. eta vs tors. theta energy: -48.050
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -523.047318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.047318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.632775 (E_RNA)
where:
Base-Base interactions energy: -382.392
where: short stacking energy: -143.961
Base-Backbone interact. energy: -0.819
local terms energy: -140.422017
where:
bonds (distance) C4'-P energy: -22.482
bonds (distance) P-C4' energy: -26.398
flat angles C4'-P-C4' energy: -31.082
flat angles P-C4'-P energy: -21.507
tors. eta vs tors. theta energy: -38.953
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -522.763127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.763127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.299761 (E_RNA)
where:
Base-Base interactions energy: -389.067
where: short stacking energy: -144.547
Base-Backbone interact. energy: 1.458
local terms energy: -136.482938
where:
bonds (distance) C4'-P energy: -27.693
bonds (distance) P-C4' energy: -23.796
flat angles C4'-P-C4' energy: -33.182
flat angles P-C4'-P energy: -18.139
tors. eta vs tors. theta energy: -33.673
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -494.311949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.311949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.010258 (E_RNA)
where:
Base-Base interactions energy: -370.070
where: short stacking energy: -139.172
Base-Backbone interact. energy: -0.254
local terms energy: -124.686215
where:
bonds (distance) C4'-P energy: -26.851
bonds (distance) P-C4' energy: -22.116
flat angles C4'-P-C4' energy: -24.722
flat angles P-C4'-P energy: -18.427
tors. eta vs tors. theta energy: -32.570
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -489.647296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.647296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.238963 (E_RNA)
where:
Base-Base interactions energy: -362.993
where: short stacking energy: -138.793
Base-Backbone interact. energy: -0.662
local terms energy: -129.634769
where:
bonds (distance) C4'-P energy: -26.380
bonds (distance) P-C4' energy: -26.323
flat angles C4'-P-C4' energy: -24.210
flat angles P-C4'-P energy: -17.741
tors. eta vs tors. theta energy: -34.981
Dist. restrs. and SS energy: 3.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -466.498586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.498586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.628713 (E_RNA)
where:
Base-Base interactions energy: -335.557
where: short stacking energy: -129.634
Base-Backbone interact. energy: -1.542
local terms energy: -130.530025
where:
bonds (distance) C4'-P energy: -28.744
bonds (distance) P-C4' energy: -25.804
flat angles C4'-P-C4' energy: -23.468
flat angles P-C4'-P energy: -14.701
tors. eta vs tors. theta energy: -37.813
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -486.657192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.657192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.480589 (E_RNA)
where:
Base-Base interactions energy: -358.292
where: short stacking energy: -135.867
Base-Backbone interact. energy: 0.868
local terms energy: -131.141553
where:
bonds (distance) C4'-P energy: -23.767
bonds (distance) P-C4' energy: -25.220
flat angles C4'-P-C4' energy: -30.113
flat angles P-C4'-P energy: -15.860
tors. eta vs tors. theta energy: -36.181
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -371.157853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.157853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.639196 (E_RNA)
where:
Base-Base interactions energy: -289.518
where: short stacking energy: -109.553
Base-Backbone interact. energy: 1.062
local terms energy: -90.183543
where:
bonds (distance) C4'-P energy: -14.079
bonds (distance) P-C4' energy: -16.002
flat angles C4'-P-C4' energy: -18.419
flat angles P-C4'-P energy: -14.761
tors. eta vs tors. theta energy: -26.922
Dist. restrs. and SS energy: 7.481 (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: 3
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -584.962574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.962574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.064270 (E_RNA)
where:
Base-Base interactions energy: -432.201
where: short stacking energy: -173.796
Base-Backbone interact. energy: -0.004
local terms energy: -152.986436
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -24.903
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -20.983
tors. eta vs tors. theta energy: -48.269
Dist. restrs. and SS energy: 0.102 (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: 8
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -586.394308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.394308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.451764 (E_RNA)
where:
Base-Base interactions energy: -415.415
where: short stacking energy: -167.736
Base-Backbone interact. energy: -0.229
local terms energy: -170.808123
where:
bonds (distance) C4'-P energy: -27.730
bonds (distance) P-C4' energy: -32.521
flat angles C4'-P-C4' energy: -36.986
flat angles P-C4'-P energy: -24.510
tors. eta vs tors. theta energy: -49.062
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: 7
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -562.138943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.138943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.265213 (E_RNA)
where:
Base-Base interactions energy: -414.546
where: short stacking energy: -163.166
Base-Backbone interact. energy: -0.161
local terms energy: -147.557580
where:
bonds (distance) C4'-P energy: -20.977
bonds (distance) P-C4' energy: -27.553
flat angles C4'-P-C4' energy: -25.173
flat angles P-C4'-P energy: -24.820
tors. eta vs tors. theta energy: -49.034
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -533.465837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.465837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.016163 (E_RNA)
where:
Base-Base interactions energy: -383.299
where: short stacking energy: -146.230
Base-Backbone interact. energy: -1.013
local terms energy: -149.704333
where:
bonds (distance) C4'-P energy: -30.297
bonds (distance) P-C4' energy: -23.811
flat angles C4'-P-C4' energy: -32.076
flat angles P-C4'-P energy: -26.375
tors. eta vs tors. theta energy: -37.145
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: 6
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -518.783684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.783684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.945056 (E_RNA)
where:
Base-Base interactions energy: -372.469
where: short stacking energy: -139.191
Base-Backbone interact. energy: 2.038
local terms energy: -148.514003
where:
bonds (distance) C4'-P energy: -31.571
bonds (distance) P-C4' energy: -23.992
flat angles C4'-P-C4' energy: -32.574
flat angles P-C4'-P energy: -23.743
tors. eta vs tors. theta energy: -36.635
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: 9
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -513.927436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.927436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.404427 (E_RNA)
where:
Base-Base interactions energy: -379.437
where: short stacking energy: -140.246
Base-Backbone interact. energy: 1.812
local terms energy: -136.779131
where:
bonds (distance) C4'-P energy: -26.271
bonds (distance) P-C4' energy: -22.968
flat angles C4'-P-C4' energy: -27.009
flat angles P-C4'-P energy: -24.228
tors. eta vs tors. theta energy: -36.303
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -502.046883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.046883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.604520 (E_RNA)
where:
Base-Base interactions energy: -373.175
where: short stacking energy: -140.198
Base-Backbone interact. energy: -0.248
local terms energy: -130.334154
where:
bonds (distance) C4'-P energy: -18.089
bonds (distance) P-C4' energy: -25.228
flat angles C4'-P-C4' energy: -28.570
flat angles P-C4'-P energy: -21.623
tors. eta vs tors. theta energy: -36.823
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -473.282436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.282436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.698432 (E_RNA)
where:
Base-Base interactions energy: -341.974
where: short stacking energy: -123.534
Base-Backbone interact. energy: -0.419
local terms energy: -133.304933
where:
bonds (distance) C4'-P energy: -28.324
bonds (distance) P-C4' energy: -26.641
flat angles C4'-P-C4' energy: -25.178
flat angles P-C4'-P energy: -18.810
tors. eta vs tors. theta energy: -34.353
Dist. restrs. and SS energy: 2.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -499.084706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.084706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.532500 (E_RNA)
where:
Base-Base interactions energy: -369.633
where: short stacking energy: -135.411
Base-Backbone interact. energy: -0.510
local terms energy: -129.389373
where:
bonds (distance) C4'-P energy: -22.558
bonds (distance) P-C4' energy: -31.178
flat angles C4'-P-C4' energy: -21.628
flat angles P-C4'-P energy: -18.493
tors. eta vs tors. theta energy: -35.532
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: 1
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -387.098585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.098585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.110594 (E_RNA)
where:
Base-Base interactions energy: -270.976
where: short stacking energy: -95.882
Base-Backbone interact. energy: -2.013
local terms energy: -123.122478
where:
bonds (distance) C4'-P energy: -24.504
bonds (distance) P-C4' energy: -32.499
flat angles C4'-P-C4' energy: -27.407
flat angles P-C4'-P energy: -19.101
tors. eta vs tors. theta energy: -19.612
Dist. restrs. and SS energy: 9.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -583.066297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.066297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.434269 (E_RNA)
where:
Base-Base interactions energy: -419.186
where: short stacking energy: -169.433
Base-Backbone interact. energy: -0.004
local terms energy: -164.244231
where:
bonds (distance) C4'-P energy: -25.508
bonds (distance) P-C4' energy: -28.883
flat angles C4'-P-C4' energy: -33.487
flat angles P-C4'-P energy: -27.817
tors. eta vs tors. theta energy: -48.549
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -584.517492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.517492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.535630 (E_RNA)
where:
Base-Base interactions energy: -422.749
where: short stacking energy: -168.603
Base-Backbone interact. energy: -0.253
local terms energy: -161.534223
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -27.180
flat angles C4'-P-C4' energy: -32.490
flat angles P-C4'-P energy: -25.113
tors. eta vs tors. theta energy: -50.632
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -568.366813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.366813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.617515 (E_RNA)
where:
Base-Base interactions energy: -415.225
where: short stacking energy: -163.080
Base-Backbone interact. energy: -0.001
local terms energy: -153.391036
where:
bonds (distance) C4'-P energy: -27.116
bonds (distance) P-C4' energy: -25.899
flat angles C4'-P-C4' energy: -31.364
flat angles P-C4'-P energy: -20.105
tors. eta vs tors. theta energy: -48.908
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: 6
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -516.577720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.577720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.275906 (E_RNA)
where:
Base-Base interactions energy: -376.436
where: short stacking energy: -139.885
Base-Backbone interact. energy: 0.164
local terms energy: -141.003304
where:
bonds (distance) C4'-P energy: -26.142
bonds (distance) P-C4' energy: -24.749
flat angles C4'-P-C4' energy: -31.135
flat angles P-C4'-P energy: -22.592
tors. eta vs tors. theta energy: -36.385
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -527.499713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.499713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.339537 (E_RNA)
where:
Base-Base interactions energy: -392.499
where: short stacking energy: -150.643
Base-Backbone interact. energy: -0.184
local terms energy: -135.656308
where:
bonds (distance) C4'-P energy: -19.250
bonds (distance) P-C4' energy: -23.016
flat angles C4'-P-C4' energy: -31.738
flat angles P-C4'-P energy: -23.610
tors. eta vs tors. theta energy: -38.043
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -509.229262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.229262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.829298 (E_RNA)
where:
Base-Base interactions energy: -379.659
where: short stacking energy: -142.980
Base-Backbone interact. energy: -0.620
local terms energy: -130.407432
where:
bonds (distance) C4'-P energy: -19.951
bonds (distance) P-C4' energy: -28.012
flat angles C4'-P-C4' energy: -31.638
flat angles P-C4'-P energy: -16.023
tors. eta vs tors. theta energy: -34.783
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -489.454740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.454740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.391462 (E_RNA)
where:
Base-Base interactions energy: -348.307
where: short stacking energy: -133.640
Base-Backbone interact. energy: 0.816
local terms energy: -142.900553
where:
bonds (distance) C4'-P energy: -28.119
bonds (distance) P-C4' energy: -31.404
flat angles C4'-P-C4' energy: -28.792
flat angles P-C4'-P energy: -22.298
tors. eta vs tors. theta energy: -32.288
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: 4
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -469.258086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.258086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.644422 (E_RNA)
where:
Base-Base interactions energy: -346.653
where: short stacking energy: -130.293
Base-Backbone interact. energy: -0.296
local terms energy: -125.695494
where:
bonds (distance) C4'-P energy: -21.500
bonds (distance) P-C4' energy: -23.601
flat angles C4'-P-C4' energy: -30.929
flat angles P-C4'-P energy: -15.856
tors. eta vs tors. theta energy: -33.808
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: 9, replica: 5
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -480.783073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.783073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.225860 (E_RNA)
where:
Base-Base interactions energy: -354.071
where: short stacking energy: -131.626
Base-Backbone interact. energy: 0.136
local terms energy: -133.335290
where:
bonds (distance) C4'-P energy: -22.980
bonds (distance) P-C4' energy: -27.386
flat angles C4'-P-C4' energy: -28.511
flat angles P-C4'-P energy: -19.311
tors. eta vs tors. theta energy: -35.148
Dist. restrs. and SS energy: 4.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -369.659755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.659755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.683846 (E_RNA)
where:
Base-Base interactions energy: -274.299
where: short stacking energy: -88.256
Base-Backbone interact. energy: 0.850
local terms energy: -110.234830
where:
bonds (distance) C4'-P energy: -29.813
bonds (distance) P-C4' energy: -22.347
flat angles C4'-P-C4' energy: -21.354
flat angles P-C4'-P energy: -15.674
tors. eta vs tors. theta energy: -21.048
Dist. restrs. and SS energy: 14.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -585.768059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.768059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.981908 (E_RNA)
where:
Base-Base interactions energy: -432.128
where: short stacking energy: -172.315
Base-Backbone interact. energy: -0.049
local terms energy: -153.805073
where:
bonds (distance) C4'-P energy: -26.387
bonds (distance) P-C4' energy: -23.617
flat angles C4'-P-C4' energy: -31.589
flat angles P-C4'-P energy: -26.133
tors. eta vs tors. theta energy: -46.079
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: 8
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -572.154899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.154899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.467705 (E_RNA)
where:
Base-Base interactions energy: -407.792
where: short stacking energy: -159.505
Base-Backbone interact. energy: -0.002
local terms energy: -164.674524
where:
bonds (distance) C4'-P energy: -29.858
bonds (distance) P-C4' energy: -29.106
flat angles C4'-P-C4' energy: -33.033
flat angles P-C4'-P energy: -25.290
tors. eta vs tors. theta energy: -47.388
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: 6
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -519.946290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.946290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.725181 (E_RNA)
where:
Base-Base interactions energy: -377.629
where: short stacking energy: -144.615
Base-Backbone interact. energy: -1.391
local terms energy: -141.705092
where:
bonds (distance) C4'-P energy: -21.291
bonds (distance) P-C4' energy: -31.338
flat angles C4'-P-C4' energy: -29.139
flat angles P-C4'-P energy: -22.636
tors. eta vs tors. theta energy: -37.302
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -551.057403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.057403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.934387 (E_RNA)
where:
Base-Base interactions energy: -399.793
where: short stacking energy: -158.696
Base-Backbone interact. energy: -0.953
local terms energy: -151.405457
where:
bonds (distance) C4'-P energy: -25.323
bonds (distance) P-C4' energy: -23.202
flat angles C4'-P-C4' energy: -32.702
flat angles P-C4'-P energy: -24.969
tors. eta vs tors. theta energy: -45.209
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -517.138519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.138519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.479392 (E_RNA)
where:
Base-Base interactions energy: -378.852
where: short stacking energy: -142.568
Base-Backbone interact. energy: -0.382
local terms energy: -138.246093
where:
bonds (distance) C4'-P energy: -22.645
bonds (distance) P-C4' energy: -30.167
flat angles C4'-P-C4' energy: -30.621
flat angles P-C4'-P energy: -20.120
tors. eta vs tors. theta energy: -34.694
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: 10
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -498.908584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.908584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.358425 (E_RNA)
where:
Base-Base interactions energy: -359.262
where: short stacking energy: -138.015
Base-Backbone interact. energy: -0.640
local terms energy: -141.516018
where:
bonds (distance) C4'-P energy: -21.623
bonds (distance) P-C4' energy: -25.343
flat angles C4'-P-C4' energy: -29.815
flat angles P-C4'-P energy: -25.996
tors. eta vs tors. theta energy: -38.740
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -471.746724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.746724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.863318 (E_RNA)
where:
Base-Base interactions energy: -356.917
where: short stacking energy: -132.962
Base-Backbone interact. energy: 1.067
local terms energy: -122.012975
where:
bonds (distance) C4'-P energy: -14.265
bonds (distance) P-C4' energy: -30.825
flat angles C4'-P-C4' energy: -25.999
flat angles P-C4'-P energy: -18.356
tors. eta vs tors. theta energy: -32.568
Dist. restrs. and SS energy: 6.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -482.797112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.797112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.411428 (E_RNA)
where:
Base-Base interactions energy: -360.919
where: short stacking energy: -139.468
Base-Backbone interact. energy: -1.424
local terms energy: -122.068326
where:
bonds (distance) C4'-P energy: -23.640
bonds (distance) P-C4' energy: -24.969
flat angles C4'-P-C4' energy: -22.519
flat angles P-C4'-P energy: -14.638
tors. eta vs tors. theta energy: -36.303
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -487.085858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.085858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.817467 (E_RNA)
where:
Base-Base interactions energy: -363.327
where: short stacking energy: -136.914
Base-Backbone interact. energy: 0.974
local terms energy: -125.464771
where:
bonds (distance) C4'-P energy: -22.653
bonds (distance) P-C4' energy: -22.685
flat angles C4'-P-C4' energy: -26.903
flat angles P-C4'-P energy: -17.007
tors. eta vs tors. theta energy: -36.217
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: 10, replica: 1
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -379.279454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.279454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.234113 (E_RNA)
where:
Base-Base interactions energy: -266.380
where: short stacking energy: -105.535
Base-Backbone interact. energy: -1.404
local terms energy: -122.450062
where:
bonds (distance) C4'-P energy: -23.769
bonds (distance) P-C4' energy: -28.971
flat angles C4'-P-C4' energy: -25.212
flat angles P-C4'-P energy: -18.370
tors. eta vs tors. theta energy: -26.129
Dist. restrs. and SS energy: 10.955 (S_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: 109
Temperature: 0.900000
Total energy: -578.878005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.878005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.225269 (E_RNA)
where:
Base-Base interactions energy: -420.278
where: short stacking energy: -166.010
Base-Backbone interact. energy: -0.000
local terms energy: -158.946761
where:
bonds (distance) C4'-P energy: -21.586
bonds (distance) P-C4' energy: -27.700
flat angles C4'-P-C4' energy: -36.372
flat angles P-C4'-P energy: -27.666
tors. eta vs tors. theta energy: -45.622
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: 8
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -577.686085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.686085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.806290 (E_RNA)
where:
Base-Base interactions energy: -419.661
where: short stacking energy: -164.228
Base-Backbone interact. energy: -0.003
local terms energy: -158.142652
where:
bonds (distance) C4'-P energy: -25.928
bonds (distance) P-C4' energy: -25.669
flat angles C4'-P-C4' energy: -34.888
flat angles P-C4'-P energy: -21.309
tors. eta vs tors. theta energy: -50.348
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -507.861560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.861560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.460834 (E_RNA)
where:
Base-Base interactions energy: -373.483
where: short stacking energy: -135.927
Base-Backbone interact. energy: 1.240
local terms energy: -138.217565
where:
bonds (distance) C4'-P energy: -21.656
bonds (distance) P-C4' energy: -29.105
flat angles C4'-P-C4' energy: -28.727
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -36.483
Dist. restrs. and SS energy: 2.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -542.467915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.467915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.114098 (E_RNA)
where:
Base-Base interactions energy: -394.125
where: short stacking energy: -153.231
Base-Backbone interact. energy: -0.255
local terms energy: -148.734407
where:
bonds (distance) C4'-P energy: -23.444
bonds (distance) P-C4' energy: -31.256
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -19.530
tors. eta vs tors. theta energy: -41.489
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: 5, replica: 7
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -568.846233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.846233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.878986 (E_RNA)
where:
Base-Base interactions energy: -406.034
where: short stacking energy: -157.791
Base-Backbone interact. energy: -0.537
local terms energy: -162.307912
where:
bonds (distance) C4'-P energy: -25.057
bonds (distance) P-C4' energy: -29.292
flat angles C4'-P-C4' energy: -34.475
flat angles P-C4'-P energy: -25.915
tors. eta vs tors. theta energy: -47.568
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: 4
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -493.546460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.546460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.085747 (E_RNA)
where:
Base-Base interactions energy: -365.786
where: short stacking energy: -137.374
Base-Backbone interact. energy: 0.875
local terms energy: -129.175191
where:
bonds (distance) C4'-P energy: -19.118
bonds (distance) P-C4' energy: -15.211
flat angles C4'-P-C4' energy: -30.133
flat angles P-C4'-P energy: -23.629
tors. eta vs tors. theta energy: -41.084
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -490.104864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.104864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.904765 (E_RNA)
where:
Base-Base interactions energy: -355.474
where: short stacking energy: -129.855
Base-Backbone interact. energy: 0.657
local terms energy: -136.087584
where:
bonds (distance) C4'-P energy: -27.688
bonds (distance) P-C4' energy: -22.479
flat angles C4'-P-C4' energy: -30.967
flat angles P-C4'-P energy: -18.772
tors. eta vs tors. theta energy: -36.182
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -488.131981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.131981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.780676 (E_RNA)
where:
Base-Base interactions energy: -355.657
where: short stacking energy: -136.647
Base-Backbone interact. energy: -0.752
local terms energy: -134.371224
where:
bonds (distance) C4'-P energy: -19.043
bonds (distance) P-C4' energy: -28.128
flat angles C4'-P-C4' energy: -29.186
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -40.066
Dist. restrs. and SS energy: 2.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -480.641357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.641357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.267614 (E_RNA)
where:
Base-Base interactions energy: -351.985
where: short stacking energy: -124.131
Base-Backbone interact. energy: 2.639
local terms energy: -132.921634
where:
bonds (distance) C4'-P energy: -18.426
bonds (distance) P-C4' energy: -27.641
flat angles C4'-P-C4' energy: -31.305
flat angles P-C4'-P energy: -20.366
tors. eta vs tors. theta energy: -35.184
Dist. restrs. and SS energy: 1.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -357.949209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.949209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.426574 (E_RNA)
where:
Base-Base interactions energy: -261.364
where: short stacking energy: -96.322
Base-Backbone interact. energy: -0.603
local terms energy: -106.459188
where:
bonds (distance) C4'-P energy: -19.155
bonds (distance) P-C4' energy: -23.955
flat angles C4'-P-C4' energy: -16.793
flat angles P-C4'-P energy: -23.579
tors. eta vs tors. theta energy: -22.977
Dist. restrs. and SS energy: 10.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -578.678417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.678417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.813834 (E_RNA)
where:
Base-Base interactions energy: -427.171
where: short stacking energy: -165.481
Base-Backbone interact. energy: -0.068
local terms energy: -151.574719
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -22.763
flat angles C4'-P-C4' energy: -33.171
flat angles P-C4'-P energy: -22.528
tors. eta vs tors. theta energy: -48.554
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: 3
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -578.206548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.206548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.722704 (E_RNA)
where:
Base-Base interactions energy: -414.127
where: short stacking energy: -163.607
Base-Backbone interact. energy: -0.011
local terms energy: -164.585344
where:
bonds (distance) C4'-P energy: -28.960
bonds (distance) P-C4' energy: -30.426
flat angles C4'-P-C4' energy: -27.846
flat angles P-C4'-P energy: -28.207
tors. eta vs tors. theta energy: -49.146
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -518.979553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.979553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.529573 (E_RNA)
where:
Base-Base interactions energy: -371.368
where: short stacking energy: -143.737
Base-Backbone interact. energy: -0.624
local terms energy: -149.538202
where:
bonds (distance) C4'-P energy: -29.770
bonds (distance) P-C4' energy: -30.571
flat angles C4'-P-C4' energy: -27.223
flat angles P-C4'-P energy: -23.369
tors. eta vs tors. theta energy: -38.605
Dist. restrs. and SS energy: 2.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -539.815590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.815590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.276536 (E_RNA)
where:
Base-Base interactions energy: -395.564
where: short stacking energy: -147.461
Base-Backbone interact. energy: 0.361
local terms energy: -145.073675
where:
bonds (distance) C4'-P energy: -27.541
bonds (distance) P-C4' energy: -26.186
flat angles C4'-P-C4' energy: -32.688
flat angles P-C4'-P energy: -19.995
tors. eta vs tors. theta energy: -38.664
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -557.918594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.918594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.291480 (E_RNA)
where:
Base-Base interactions energy: -411.223
where: short stacking energy: -163.686
Base-Backbone interact. energy: -0.011
local terms energy: -147.057256
where:
bonds (distance) C4'-P energy: -18.750
bonds (distance) P-C4' energy: -28.592
flat angles C4'-P-C4' energy: -30.272
flat angles P-C4'-P energy: -23.785
tors. eta vs tors. theta energy: -45.658
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -494.852349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.852349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.439153 (E_RNA)
where:
Base-Base interactions energy: -351.283
where: short stacking energy: -128.454
Base-Backbone interact. energy: -0.143
local terms energy: -147.013187
where:
bonds (distance) C4'-P energy: -28.823
bonds (distance) P-C4' energy: -31.152
flat angles C4'-P-C4' energy: -24.817
flat angles P-C4'-P energy: -23.618
tors. eta vs tors. theta energy: -38.602
Dist. restrs. and SS energy: 3.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -487.799802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.799802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.098637 (E_RNA)
where:
Base-Base interactions energy: -359.725
where: short stacking energy: -141.204
Base-Backbone interact. energy: 0.953
local terms energy: -131.327076
where:
bonds (distance) C4'-P energy: -27.092
bonds (distance) P-C4' energy: -21.246
flat angles C4'-P-C4' energy: -31.910
flat angles P-C4'-P energy: -18.196
tors. eta vs tors. theta energy: -32.883
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -485.670092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.670092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.288610 (E_RNA)
where:
Base-Base interactions energy: -357.549
where: short stacking energy: -137.871
Base-Backbone interact. energy: 0.790
local terms energy: -130.529574
where:
bonds (distance) C4'-P energy: -19.321
bonds (distance) P-C4' energy: -27.068
flat angles C4'-P-C4' energy: -27.783
flat angles P-C4'-P energy: -20.182
tors. eta vs tors. theta energy: -36.176
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -484.069809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.069809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.264504 (E_RNA)
where:
Base-Base interactions energy: -346.174
where: short stacking energy: -125.407
Base-Backbone interact. energy: -0.665
local terms energy: -140.425732
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -24.307
flat angles C4'-P-C4' energy: -30.580
flat angles P-C4'-P energy: -22.019
tors. eta vs tors. theta energy: -34.251
Dist. restrs. and SS energy: 3.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -341.130128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.130128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.394050 (E_RNA)
where:
Base-Base interactions energy: -245.071
where: short stacking energy: -87.122
Base-Backbone interact. energy: 1.405
local terms energy: -106.851910
where:
bonds (distance) C4'-P energy: -24.110
bonds (distance) P-C4' energy: -31.526
flat angles C4'-P-C4' energy: -19.543
flat angles P-C4'-P energy: -12.574
tors. eta vs tors. theta energy: -19.099
Dist. restrs. and SS energy: 9.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -592.268610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.268610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.702240 (E_RNA)
where:
Base-Base interactions energy: -419.659
where: short stacking energy: -169.647
Base-Backbone interact. energy: -0.592
local terms energy: -172.451723
where:
bonds (distance) C4'-P energy: -30.441
bonds (distance) P-C4' energy: -33.557
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -26.214
tors. eta vs tors. theta energy: -50.090
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: 3
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -571.582825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.582825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.038695 (E_RNA)
where:
Base-Base interactions energy: -413.431
where: short stacking energy: -162.909
Base-Backbone interact. energy: -0.073
local terms energy: -158.534212
where:
bonds (distance) C4'-P energy: -26.000
bonds (distance) P-C4' energy: -32.179
flat angles C4'-P-C4' energy: -28.142
flat angles P-C4'-P energy: -26.134
tors. eta vs tors. theta energy: -46.080
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -524.869649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.869649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.430972 (E_RNA)
where:
Base-Base interactions energy: -386.086
where: short stacking energy: -148.567
Base-Backbone interact. energy: 0.964
local terms energy: -140.308927
where:
bonds (distance) C4'-P energy: -25.907
bonds (distance) P-C4' energy: -26.985
flat angles C4'-P-C4' energy: -26.051
flat angles P-C4'-P energy: -25.697
tors. eta vs tors. theta energy: -35.669
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: 4, replica: 7
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -565.011640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.011640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.213550 (E_RNA)
where:
Base-Base interactions energy: -410.433
where: short stacking energy: -160.447
Base-Backbone interact. energy: -0.003
local terms energy: -154.815605
where:
bonds (distance) C4'-P energy: -22.770
bonds (distance) P-C4' energy: -30.473
flat angles C4'-P-C4' energy: -29.744
flat angles P-C4'-P energy: -23.497
tors. eta vs tors. theta energy: -48.332
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -531.744922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.744922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.928359 (E_RNA)
where:
Base-Base interactions energy: -393.634
where: short stacking energy: -147.799
Base-Backbone interact. energy: 1.069
local terms energy: -139.362797
where:
bonds (distance) C4'-P energy: -25.295
bonds (distance) P-C4' energy: -22.459
flat angles C4'-P-C4' energy: -32.519
flat angles P-C4'-P energy: -22.670
tors. eta vs tors. theta energy: -36.420
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: 4
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -499.291220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.291220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.183864 (E_RNA)
where:
Base-Base interactions energy: -377.513
where: short stacking energy: -143.918
Base-Backbone interact. energy: 0.790
local terms energy: -123.461298
where:
bonds (distance) C4'-P energy: -17.926
bonds (distance) P-C4' energy: -26.251
flat angles C4'-P-C4' energy: -28.495
flat angles P-C4'-P energy: -17.426
tors. eta vs tors. theta energy: -33.364
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -479.974362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.974362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.296534 (E_RNA)
where:
Base-Base interactions energy: -359.345
where: short stacking energy: -129.830
Base-Backbone interact. energy: -0.926
local terms energy: -122.025036
where:
bonds (distance) C4'-P energy: -23.569
bonds (distance) P-C4' energy: -21.812
flat angles C4'-P-C4' energy: -27.778
flat angles P-C4'-P energy: -15.482
tors. eta vs tors. theta energy: -33.384
Dist. restrs. and SS energy: 2.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -491.084100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.084100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.186375 (E_RNA)
where:
Base-Base interactions energy: -367.996
where: short stacking energy: -143.800
Base-Backbone interact. energy: -0.662
local terms energy: -125.528271
where:
bonds (distance) C4'-P energy: -14.875
bonds (distance) P-C4' energy: -26.301
flat angles C4'-P-C4' energy: -28.325
flat angles P-C4'-P energy: -20.468
tors. eta vs tors. theta energy: -35.560
Dist. restrs. and SS energy: 3.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -474.133919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.133919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.667451 (E_RNA)
where:
Base-Base interactions energy: -356.934
where: short stacking energy: -138.117
Base-Backbone interact. energy: -0.084
local terms energy: -118.126465
where:
bonds (distance) C4'-P energy: -14.043
bonds (distance) P-C4' energy: -24.432
flat angles C4'-P-C4' energy: -24.416
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -35.486
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -342.091548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.091548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.728374 (E_RNA)
where:
Base-Base interactions energy: -260.932
where: short stacking energy: -103.355
Base-Backbone interact. energy: -2.404
local terms energy: -93.360228
where:
bonds (distance) C4'-P energy: -18.744
bonds (distance) P-C4' energy: -22.002
flat angles C4'-P-C4' energy: -18.367
flat angles P-C4'-P energy: -7.496
tors. eta vs tors. theta energy: -26.752
Dist. restrs. and SS energy: 9.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.968 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -583.179133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.179133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.585521 (E_RNA)
where:
Base-Base interactions energy: -418.001
where: short stacking energy: -168.017
Base-Backbone interact. energy: -0.156
local terms energy: -165.427879
where:
bonds (distance) C4'-P energy: -28.901
bonds (distance) P-C4' energy: -28.876
flat angles C4'-P-C4' energy: -33.093
flat angles P-C4'-P energy: -26.037
tors. eta vs tors. theta energy: -48.521
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: 2, replica: 3
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -574.754773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.754773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.914976 (E_RNA)
where:
Base-Base interactions energy: -414.599
where: short stacking energy: -161.154
Base-Backbone interact. energy: -0.205
local terms energy: -160.111397
where:
bonds (distance) C4'-P energy: -31.165
bonds (distance) P-C4' energy: -28.039
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -24.978
tors. eta vs tors. theta energy: -45.947
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: 7
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -570.823474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.823474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.413129 (E_RNA)
where:
Base-Base interactions energy: -415.404
where: short stacking energy: -166.679
Base-Backbone interact. energy: -0.014
local terms energy: -155.994703
where:
bonds (distance) C4'-P energy: -27.027
bonds (distance) P-C4' energy: -23.834
flat angles C4'-P-C4' energy: -31.314
flat angles P-C4'-P energy: -25.085
tors. eta vs tors. theta energy: -48.735
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: 4, replica: 6
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -507.653281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.653281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.018306 (E_RNA)
where:
Base-Base interactions energy: -377.159
where: short stacking energy: -138.707
Base-Backbone interact. energy: 0.088
local terms energy: -130.947366
where:
bonds (distance) C4'-P energy: -21.513
bonds (distance) P-C4' energy: -24.429
flat angles C4'-P-C4' energy: -28.355
flat angles P-C4'-P energy: -19.772
tors. eta vs tors. theta energy: -36.878
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: 112
Temperature: 1.100000
Total energy: -509.247087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.247087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.227771 (E_RNA)
where:
Base-Base interactions energy: -367.660
where: short stacking energy: -136.019
Base-Backbone interact. energy: -1.203
local terms energy: -142.365299
where:
bonds (distance) C4'-P energy: -22.431
bonds (distance) P-C4' energy: -25.114
flat angles C4'-P-C4' energy: -33.460
flat angles P-C4'-P energy: -24.266
tors. eta vs tors. theta energy: -37.095
Dist. restrs. and SS energy: 1.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -521.001656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.001656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.438748 (E_RNA)
where:
Base-Base interactions energy: -381.923
where: short stacking energy: -141.522
Base-Backbone interact. energy: 0.331
local terms energy: -139.846809
where:
bonds (distance) C4'-P energy: -26.595
bonds (distance) P-C4' energy: -26.190
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -20.105
tors. eta vs tors. theta energy: -35.947
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: 5
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -484.997598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.997598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.197486 (E_RNA)
where:
Base-Base interactions energy: -359.887
where: short stacking energy: -135.038
Base-Backbone interact. energy: 0.029
local terms energy: -126.339751
where:
bonds (distance) C4'-P energy: -27.064
bonds (distance) P-C4' energy: -18.182
flat angles C4'-P-C4' energy: -27.429
flat angles P-C4'-P energy: -19.533
tors. eta vs tors. theta energy: -34.131
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -479.294396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.294396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.802381 (E_RNA)
where:
Base-Base interactions energy: -348.183
where: short stacking energy: -126.739
Base-Backbone interact. energy: -0.471
local terms energy: -132.147750
where:
bonds (distance) C4'-P energy: -19.296
bonds (distance) P-C4' energy: -32.652
flat angles C4'-P-C4' energy: -28.481
flat angles P-C4'-P energy: -21.646
tors. eta vs tors. theta energy: -30.072
Dist. restrs. and SS energy: 1.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -480.607520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.607520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.215230 (E_RNA)
where:
Base-Base interactions energy: -362.646
where: short stacking energy: -136.918
Base-Backbone interact. energy: -0.080
local terms energy: -118.526293
where:
bonds (distance) C4'-P energy: -20.771
bonds (distance) P-C4' energy: -22.258
flat angles C4'-P-C4' energy: -25.807
flat angles P-C4'-P energy: -15.361
tors. eta vs tors. theta energy: -34.329
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -339.349578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.349578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.265413 (E_RNA)
where:
Base-Base interactions energy: -256.699
where: short stacking energy: -93.486
Base-Backbone interact. energy: 2.109
local terms energy: -103.875672
where:
bonds (distance) C4'-P energy: -24.171
bonds (distance) P-C4' energy: -26.417
flat angles C4'-P-C4' energy: -20.381
flat angles P-C4'-P energy: -15.258
tors. eta vs tors. theta energy: -17.648
Dist. restrs. and SS energy: 10.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 8.200 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -593.565687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.565687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.819523 (E_RNA)
where:
Base-Base interactions energy: -422.720
where: short stacking energy: -170.615
Base-Backbone interact. energy: -0.001
local terms energy: -171.099187
where:
bonds (distance) C4'-P energy: -32.685
bonds (distance) P-C4' energy: -30.692
flat angles C4'-P-C4' energy: -35.560
flat angles P-C4'-P energy: -22.948
tors. eta vs tors. theta energy: -49.214
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: 3
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -582.159519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.159519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.281878 (E_RNA)
where:
Base-Base interactions energy: -419.716
where: short stacking energy: -166.841
Base-Backbone interact. energy: -0.034
local terms energy: -162.532000
where:
bonds (distance) C4'-P energy: -26.761
bonds (distance) P-C4' energy: -22.806
flat angles C4'-P-C4' energy: -33.129
flat angles P-C4'-P energy: -28.333
tors. eta vs tors. theta energy: -51.504
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -569.742105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.742105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.071388 (E_RNA)
where:
Base-Base interactions energy: -404.867
where: short stacking energy: -162.960
Base-Backbone interact. energy: -0.000
local terms energy: -165.204065
where:
bonds (distance) C4'-P energy: -27.406
bonds (distance) P-C4' energy: -32.395
flat angles C4'-P-C4' energy: -32.948
flat angles P-C4'-P energy: -23.738
tors. eta vs tors. theta energy: -48.717
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -521.627977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.627977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.790650 (E_RNA)
where:
Base-Base interactions energy: -379.316
where: short stacking energy: -144.081
Base-Backbone interact. energy: -0.325
local terms energy: -144.149081
where:
bonds (distance) C4'-P energy: -29.981
bonds (distance) P-C4' energy: -26.475
flat angles C4'-P-C4' energy: -32.704
flat angles P-C4'-P energy: -17.128
tors. eta vs tors. theta energy: -37.862
Dist. restrs. and SS energy: 2.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -482.813248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.813248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.178618 (E_RNA)
where:
Base-Base interactions energy: -357.807
where: short stacking energy: -130.433
Base-Backbone interact. energy: -0.312
local terms energy: -125.060374
where:
bonds (distance) C4'-P energy: -22.692
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -19.175
tors. eta vs tors. theta energy: -31.177
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: 5
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -512.661091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.661091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.458158 (E_RNA)
where:
Base-Base interactions energy: -373.097
where: short stacking energy: -142.180
Base-Backbone interact. energy: -0.360
local terms energy: -140.000750
where:
bonds (distance) C4'-P energy: -26.171
bonds (distance) P-C4' energy: -27.208
flat angles C4'-P-C4' energy: -28.263
flat angles P-C4'-P energy: -22.107
tors. eta vs tors. theta energy: -36.251
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -501.509645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.509645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.802771 (E_RNA)
where:
Base-Base interactions energy: -375.044
where: short stacking energy: -137.669
Base-Backbone interact. energy: 2.428
local terms energy: -129.186845
where:
bonds (distance) C4'-P energy: -19.660
bonds (distance) P-C4' energy: -24.306
flat angles C4'-P-C4' energy: -31.471
flat angles P-C4'-P energy: -18.201
tors. eta vs tors. theta energy: -35.549
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: 9
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -470.755951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.755951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.720185 (E_RNA)
where:
Base-Base interactions energy: -354.932
where: short stacking energy: -127.691
Base-Backbone interact. energy: -0.503
local terms energy: -117.285513
where:
bonds (distance) C4'-P energy: -19.466
bonds (distance) P-C4' energy: -23.364
flat angles C4'-P-C4' energy: -25.518
flat angles P-C4'-P energy: -14.991
tors. eta vs tors. theta energy: -33.947
Dist. restrs. and SS energy: 1.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -468.415716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.415716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.070765 (E_RNA)
where:
Base-Base interactions energy: -348.642
where: short stacking energy: -124.684
Base-Backbone interact. energy: -0.901
local terms energy: -121.935048
where:
bonds (distance) C4'-P energy: -18.372
bonds (distance) P-C4' energy: -23.535
flat angles C4'-P-C4' energy: -24.156
flat angles P-C4'-P energy: -19.743
tors. eta vs tors. theta energy: -36.129
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -333.488335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.488335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.652077 (E_RNA)
where:
Base-Base interactions energy: -247.317
where: short stacking energy: -99.070
Base-Backbone interact. energy: -0.235
local terms energy: -100.411204
where:
bonds (distance) C4'-P energy: -15.449
bonds (distance) P-C4' energy: -34.808
flat angles C4'-P-C4' energy: -24.557
flat angles P-C4'-P energy: -2.541
tors. eta vs tors. theta energy: -23.055
Dist. restrs. and SS energy: 14.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -593.184789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.184789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.306736 (E_RNA)
where:
Base-Base interactions energy: -433.293
where: short stacking energy: -175.436
Base-Backbone interact. energy: -0.002
local terms energy: -160.012431
where:
bonds (distance) C4'-P energy: -27.871
bonds (distance) P-C4' energy: -25.255
flat angles C4'-P-C4' energy: -33.036
flat angles P-C4'-P energy: -25.258
tors. eta vs tors. theta energy: -48.592
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: 2, replica: 8
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -579.619667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.619667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.751407 (E_RNA)
where:
Base-Base interactions energy: -424.586
where: short stacking energy: -167.063
Base-Backbone interact. energy: -0.123
local terms energy: -155.042109
where:
bonds (distance) C4'-P energy: -22.070
bonds (distance) P-C4' energy: -25.038
flat angles C4'-P-C4' energy: -34.044
flat angles P-C4'-P energy: -24.457
tors. eta vs tors. theta energy: -49.433
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: 7
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -570.417599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.417599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.859630 (E_RNA)
where:
Base-Base interactions energy: -410.798
where: short stacking energy: -163.314
Base-Backbone interact. energy: -0.001
local terms energy: -160.809161
where:
bonds (distance) C4'-P energy: -30.909
bonds (distance) P-C4' energy: -25.530
flat angles C4'-P-C4' energy: -34.702
flat angles P-C4'-P energy: -22.749
tors. eta vs tors. theta energy: -46.919
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -522.923278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.923278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.674695 (E_RNA)
where:
Base-Base interactions energy: -380.641
where: short stacking energy: -139.548
Base-Backbone interact. energy: 1.011
local terms energy: -144.045237
where:
bonds (distance) C4'-P energy: -29.490
bonds (distance) P-C4' energy: -25.518
flat angles C4'-P-C4' energy: -27.865
flat angles P-C4'-P energy: -18.321
tors. eta vs tors. theta energy: -42.851
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -530.869138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.869138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.080407 (E_RNA)
where:
Base-Base interactions energy: -397.745
where: short stacking energy: -148.392
Base-Backbone interact. energy: 1.389
local terms energy: -134.724766
where:
bonds (distance) C4'-P energy: -25.099
bonds (distance) P-C4' energy: -30.440
flat angles C4'-P-C4' energy: -32.881
flat angles P-C4'-P energy: -13.724
tors. eta vs tors. theta energy: -32.580
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: 6, replica: 4
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -500.118286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.118286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.369873 (E_RNA)
where:
Base-Base interactions energy: -366.718
where: short stacking energy: -130.797
Base-Backbone interact. energy: 0.450
local terms energy: -136.101333
where:
bonds (distance) C4'-P energy: -23.795
bonds (distance) P-C4' energy: -28.191
flat angles C4'-P-C4' energy: -31.620
flat angles P-C4'-P energy: -16.676
tors. eta vs tors. theta energy: -35.820
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: 7, replica: 9
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -515.862012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.862012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.156483 (E_RNA)
where:
Base-Base interactions energy: -374.997
where: short stacking energy: -132.084
Base-Backbone interact. energy: -0.339
local terms energy: -140.821366
where:
bonds (distance) C4'-P energy: -28.319
bonds (distance) P-C4' energy: -26.841
flat angles C4'-P-C4' energy: -24.877
flat angles P-C4'-P energy: -22.076
tors. eta vs tors. theta energy: -38.709
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -500.213397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.213397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.428161 (E_RNA)
where:
Base-Base interactions energy: -377.678
where: short stacking energy: -144.813
Base-Backbone interact. energy: -0.589
local terms energy: -122.161173
where:
bonds (distance) C4'-P energy: -22.936
bonds (distance) P-C4' energy: -14.823
flat angles C4'-P-C4' energy: -28.954
flat angles P-C4'-P energy: -20.842
tors. eta vs tors. theta energy: -34.607
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: 9, replica: 10
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -478.456606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.456606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.448415 (E_RNA)
where:
Base-Base interactions energy: -354.274
where: short stacking energy: -137.305
Base-Backbone interact. energy: -0.279
local terms energy: -126.960367
where:
bonds (distance) C4'-P energy: -18.769
bonds (distance) P-C4' energy: -26.644
flat angles C4'-P-C4' energy: -29.648
flat angles P-C4'-P energy: -17.156
tors. eta vs tors. theta energy: -34.744
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -361.237310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.237310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.868539 (E_RNA)
where:
Base-Base interactions energy: -279.937
where: short stacking energy: -95.500
Base-Backbone interact. energy: 10.707
local terms energy: -106.907749
where:
bonds (distance) C4'-P energy: -21.474
bonds (distance) P-C4' energy: -19.881
flat angles C4'-P-C4' energy: -25.489
flat angles P-C4'-P energy: -18.959
tors. eta vs tors. theta energy: -21.106
Dist. restrs. and SS energy: 13.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -590.551581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.551581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.720199 (E_RNA)
where:
Base-Base interactions energy: -426.302
where: short stacking energy: -169.499
Base-Backbone interact. energy: -0.001
local terms energy: -164.417996
where:
bonds (distance) C4'-P energy: -28.017
bonds (distance) P-C4' energy: -24.306
flat angles C4'-P-C4' energy: -33.624
flat angles P-C4'-P energy: -27.751
tors. eta vs tors. theta energy: -50.719
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: 7
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -583.332226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.332226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.678200 (E_RNA)
where:
Base-Base interactions energy: -419.127
where: short stacking energy: -172.193
Base-Backbone interact. energy: -0.406
local terms energy: -164.145054
where:
bonds (distance) C4'-P energy: -27.912
bonds (distance) P-C4' energy: -32.655
flat angles C4'-P-C4' energy: -34.317
flat angles P-C4'-P energy: -16.590
tors. eta vs tors. theta energy: -52.672
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -564.226019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.226019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.579113 (E_RNA)
where:
Base-Base interactions energy: -415.031
where: short stacking energy: -162.743
Base-Backbone interact. energy: -0.003
local terms energy: -149.545088
where:
bonds (distance) C4'-P energy: -22.459
bonds (distance) P-C4' energy: -24.777
flat angles C4'-P-C4' energy: -31.962
flat angles P-C4'-P energy: -22.563
tors. eta vs tors. theta energy: -47.784
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -526.430199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.430199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.655895 (E_RNA)
where:
Base-Base interactions energy: -388.560
where: short stacking energy: -138.627
Base-Backbone interact. energy: 0.740
local terms energy: -138.835518
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -25.144
flat angles C4'-P-C4' energy: -30.561
flat angles P-C4'-P energy: -20.302
tors. eta vs tors. theta energy: -35.530
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -508.423972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.423972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.018839 (E_RNA)
where:
Base-Base interactions energy: -382.825
where: short stacking energy: -144.418
Base-Backbone interact. energy: 0.599
local terms energy: -126.792824
where:
bonds (distance) C4'-P energy: -24.576
bonds (distance) P-C4' energy: -22.668
flat angles C4'-P-C4' energy: -25.447
flat angles P-C4'-P energy: -18.192
tors. eta vs tors. theta energy: -35.910
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -490.924377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.924377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.602053 (E_RNA)
where:
Base-Base interactions energy: -370.962
where: short stacking energy: -139.042
Base-Backbone interact. energy: 0.668
local terms energy: -121.308775
where:
bonds (distance) C4'-P energy: -24.752
bonds (distance) P-C4' energy: -20.713
flat angles C4'-P-C4' energy: -22.444
flat angles P-C4'-P energy: -15.943
tors. eta vs tors. theta energy: -37.456
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -491.545999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.545999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.763587 (E_RNA)
where:
Base-Base interactions energy: -351.407
where: short stacking energy: -133.849
Base-Backbone interact. energy: -1.229
local terms energy: -144.128037
where:
bonds (distance) C4'-P energy: -26.147
bonds (distance) P-C4' energy: -30.291
flat angles C4'-P-C4' energy: -31.008
flat angles P-C4'-P energy: -17.125
tors. eta vs tors. theta energy: -39.558
Dist. restrs. and SS energy: 5.218 (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: 115
Temperature: 1.250000
Total energy: -472.639693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.639693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.897068 (E_RNA)
where:
Base-Base interactions energy: -347.703
where: short stacking energy: -127.948
Base-Backbone interact. energy: 1.025
local terms energy: -128.579078
where:
bonds (distance) C4'-P energy: -22.786
bonds (distance) P-C4' energy: -25.420
flat angles C4'-P-C4' energy: -23.167
flat angles P-C4'-P energy: -19.717
tors. eta vs tors. theta energy: -37.490
Dist. restrs. and SS energy: 2.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -482.150942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.150942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.262324 (E_RNA)
where:
Base-Base interactions energy: -362.327
where: short stacking energy: -132.772
Base-Backbone interact. energy: 6.119
local terms energy: -126.054042
where:
bonds (distance) C4'-P energy: -22.168
bonds (distance) P-C4' energy: -20.787
flat angles C4'-P-C4' energy: -31.245
flat angles P-C4'-P energy: -20.310
tors. eta vs tors. theta energy: -31.544
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: 10, replica: 1
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -403.385813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.385813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.655051 (E_RNA)
where:
Base-Base interactions energy: -294.019
where: short stacking energy: -101.037
Base-Backbone interact. energy: -0.304
local terms energy: -112.044753
where:
bonds (distance) C4'-P energy: -23.750
bonds (distance) P-C4' energy: -29.159
flat angles C4'-P-C4' energy: -21.176
flat angles P-C4'-P energy: -14.328
tors. eta vs tors. theta energy: -23.631
Dist. restrs. and SS energy: 2.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -583.225116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.225116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.385701 (E_RNA)
where:
Base-Base interactions energy: -420.363
where: short stacking energy: -171.426
Base-Backbone interact. energy: -0.044
local terms energy: -162.979198
where:
bonds (distance) C4'-P energy: -28.369
bonds (distance) P-C4' energy: -30.239
flat angles C4'-P-C4' energy: -31.175
flat angles P-C4'-P energy: -24.967
tors. eta vs tors. theta energy: -48.230
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: 3
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -582.329899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.329899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.913532 (E_RNA)
where:
Base-Base interactions energy: -417.244
where: short stacking energy: -166.356
Base-Backbone interact. energy: -0.001
local terms energy: -165.669197
where:
bonds (distance) C4'-P energy: -27.905
bonds (distance) P-C4' energy: -30.852
flat angles C4'-P-C4' energy: -32.038
flat angles P-C4'-P energy: -24.131
tors. eta vs tors. theta energy: -50.743
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -560.100095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.100095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.269007 (E_RNA)
where:
Base-Base interactions energy: -413.857
where: short stacking energy: -158.821
Base-Backbone interact. energy: -0.001
local terms energy: -146.411464
where:
bonds (distance) C4'-P energy: -23.122
bonds (distance) P-C4' energy: -26.221
flat angles C4'-P-C4' energy: -27.207
flat angles P-C4'-P energy: -24.924
tors. eta vs tors. theta energy: -44.939
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -521.742652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.742652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.983537 (E_RNA)
where:
Base-Base interactions energy: -380.526
where: short stacking energy: -138.377
Base-Backbone interact. energy: -1.283
local terms energy: -140.174290
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -29.232
flat angles C4'-P-C4' energy: -28.970
flat angles P-C4'-P energy: -19.209
tors. eta vs tors. theta energy: -36.828
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -519.157344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.157344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.162527 (E_RNA)
where:
Base-Base interactions energy: -389.458
where: short stacking energy: -151.672
Base-Backbone interact. energy: 0.185
local terms energy: -130.889246
where:
bonds (distance) C4'-P energy: -24.057
bonds (distance) P-C4' energy: -24.422
flat angles C4'-P-C4' energy: -28.630
flat angles P-C4'-P energy: -16.822
tors. eta vs tors. theta energy: -36.958
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -503.781026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.781026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.879261 (E_RNA)
where:
Base-Base interactions energy: -371.670
where: short stacking energy: -144.001
Base-Backbone interact. energy: -1.525
local terms energy: -130.684466
where:
bonds (distance) C4'-P energy: -17.142
bonds (distance) P-C4' energy: -30.481
flat angles C4'-P-C4' energy: -28.153
flat angles P-C4'-P energy: -21.153
tors. eta vs tors. theta energy: -33.755
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -489.392641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.392641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.657008 (E_RNA)
where:
Base-Base interactions energy: -363.452
where: short stacking energy: -132.346
Base-Backbone interact. energy: -0.015
local terms energy: -126.526057
where:
bonds (distance) C4'-P energy: -25.903
bonds (distance) P-C4' energy: -25.954
flat angles C4'-P-C4' energy: -24.943
flat angles P-C4'-P energy: -18.048
tors. eta vs tors. theta energy: -31.678
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -487.816198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.816198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.362022 (E_RNA)
where:
Base-Base interactions energy: -361.574
where: short stacking energy: -131.140
Base-Backbone interact. energy: 0.725
local terms energy: -130.513133
where:
bonds (distance) C4'-P energy: -22.852
bonds (distance) P-C4' energy: -23.114
flat angles C4'-P-C4' energy: -29.471
flat angles P-C4'-P energy: -19.190
tors. eta vs tors. theta energy: -35.885
Dist. restrs. and SS energy: 3.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -426.489618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.489618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.076461 (E_RNA)
where:
Base-Base interactions energy: -311.254
where: short stacking energy: -117.726
Base-Backbone interact. energy: 0.978
local terms energy: -124.799947
where:
bonds (distance) C4'-P energy: -27.858
bonds (distance) P-C4' energy: -25.934
flat angles C4'-P-C4' energy: -26.741
flat angles P-C4'-P energy: -16.357
tors. eta vs tors. theta energy: -27.910
Dist. restrs. and SS energy: 8.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -462.990934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.990934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.534962 (E_RNA)
where:
Base-Base interactions energy: -346.758
where: short stacking energy: -128.062
Base-Backbone interact. energy: 0.225
local terms energy: -117.002458
where:
bonds (distance) C4'-P energy: -17.726
bonds (distance) P-C4' energy: -24.235
flat angles C4'-P-C4' energy: -21.567
flat angles P-C4'-P energy: -19.960
tors. eta vs tors. theta energy: -33.514
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: 1, replica: 7
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -579.776982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.776982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.065904 (E_RNA)
where:
Base-Base interactions energy: -416.140
where: short stacking energy: -165.399
Base-Backbone interact. energy: -0.164
local terms energy: -163.761347
where:
bonds (distance) C4'-P energy: -27.969
bonds (distance) P-C4' energy: -29.878
flat angles C4'-P-C4' energy: -31.237
flat angles P-C4'-P energy: -25.632
tors. eta vs tors. theta energy: -49.046
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: 8
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -585.654683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.654683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.777875 (E_RNA)
where:
Base-Base interactions energy: -424.268
where: short stacking energy: -168.087
Base-Backbone interact. energy: -0.121
local terms energy: -161.389386
where:
bonds (distance) C4'-P energy: -25.596
bonds (distance) P-C4' energy: -27.217
flat angles C4'-P-C4' energy: -34.457
flat angles P-C4'-P energy: -24.930
tors. eta vs tors. theta energy: -49.188
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -570.907801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.907801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.025078 (E_RNA)
where:
Base-Base interactions energy: -418.714
where: short stacking energy: -167.699
Base-Backbone interact. energy: -0.008
local terms energy: -152.303396
where:
bonds (distance) C4'-P energy: -23.311
bonds (distance) P-C4' energy: -21.729
flat angles C4'-P-C4' energy: -32.506
flat angles P-C4'-P energy: -23.828
tors. eta vs tors. theta energy: -50.930
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -546.924187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.924187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.929594 (E_RNA)
where:
Base-Base interactions energy: -403.132
where: short stacking energy: -157.681
Base-Backbone interact. energy: -1.107
local terms energy: -143.690509
where:
bonds (distance) C4'-P energy: -27.002
bonds (distance) P-C4' energy: -28.247
flat angles C4'-P-C4' energy: -29.736
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -39.005
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: 5, replica: 5
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -508.264989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.264989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.368653 (E_RNA)
where:
Base-Base interactions energy: -380.083
where: short stacking energy: -141.369
Base-Backbone interact. energy: 3.464
local terms energy: -132.749576
where:
bonds (distance) C4'-P energy: -22.971
bonds (distance) P-C4' energy: -26.301
flat angles C4'-P-C4' energy: -29.451
flat angles P-C4'-P energy: -17.810
tors. eta vs tors. theta energy: -36.217
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -501.929449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.929449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.573137 (E_RNA)
where:
Base-Base interactions energy: -355.346
where: short stacking energy: -137.993
Base-Backbone interact. energy: 0.033
local terms energy: -147.259763
where:
bonds (distance) C4'-P energy: -26.042
bonds (distance) P-C4' energy: -30.359
flat angles C4'-P-C4' energy: -32.549
flat angles P-C4'-P energy: -22.014
tors. eta vs tors. theta energy: -36.296
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -502.712776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.712776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.490359 (E_RNA)
where:
Base-Base interactions energy: -373.537
where: short stacking energy: -137.833
Base-Backbone interact. energy: 1.344
local terms energy: -131.297764
where:
bonds (distance) C4'-P energy: -21.364
bonds (distance) P-C4' energy: -27.918
flat angles C4'-P-C4' energy: -29.371
flat angles P-C4'-P energy: -20.746
tors. eta vs tors. theta energy: -31.899
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: 8, replica: 4
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -487.708989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.708989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.283415 (E_RNA)
where:
Base-Base interactions energy: -358.353
where: short stacking energy: -136.099
Base-Backbone interact. energy: -1.293
local terms energy: -129.637622
where:
bonds (distance) C4'-P energy: -22.524
bonds (distance) P-C4' energy: -25.380
flat angles C4'-P-C4' energy: -27.347
flat angles P-C4'-P energy: -17.712
tors. eta vs tors. theta energy: -36.675
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: 9, replica: 1
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -427.228649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.228649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.657395 (E_RNA)
where:
Base-Base interactions energy: -317.305
where: short stacking energy: -113.572
Base-Backbone interact. energy: 1.153
local terms energy: -112.505441
where:
bonds (distance) C4'-P energy: -27.023
bonds (distance) P-C4' energy: -20.996
flat angles C4'-P-C4' energy: -25.168
flat angles P-C4'-P energy: -10.500
tors. eta vs tors. theta energy: -28.819
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -459.424070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.424070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.239629 (E_RNA)
where:
Base-Base interactions energy: -351.136
where: short stacking energy: -128.412
Base-Backbone interact. energy: 1.025
local terms energy: -110.129310
where:
bonds (distance) C4'-P energy: -23.347
bonds (distance) P-C4' energy: -14.504
flat angles C4'-P-C4' energy: -21.899
flat angles P-C4'-P energy: -16.873
tors. eta vs tors. theta energy: -33.507
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: 1, replica: 8
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -599.715956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.715956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.124119 (E_RNA)
where:
Base-Base interactions energy: -428.797
where: short stacking energy: -167.352
Base-Backbone interact. energy: -0.001
local terms energy: -171.325965
where:
bonds (distance) C4'-P energy: -32.862
bonds (distance) P-C4' energy: -29.771
flat angles C4'-P-C4' energy: -33.013
flat angles P-C4'-P energy: -27.333
tors. eta vs tors. theta energy: -48.347
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: 7
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -591.991450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.991450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.845928 (E_RNA)
where:
Base-Base interactions energy: -421.015
where: short stacking energy: -170.707
Base-Backbone interact. energy: -0.001
local terms energy: -171.830624
where:
bonds (distance) C4'-P energy: -31.165
bonds (distance) P-C4' energy: -28.981
flat angles C4'-P-C4' energy: -35.589
flat angles P-C4'-P energy: -25.203
tors. eta vs tors. theta energy: -50.894
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: 3, replica: 9
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -544.140440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.140440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.771621 (E_RNA)
where:
Base-Base interactions energy: -398.011
where: short stacking energy: -156.046
Base-Backbone interact. energy: -0.220
local terms energy: -146.540474
where:
bonds (distance) C4'-P energy: -27.900
bonds (distance) P-C4' energy: -27.024
flat angles C4'-P-C4' energy: -33.121
flat angles P-C4'-P energy: -17.889
tors. eta vs tors. theta energy: -40.607
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -561.901305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.901305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.915252 (E_RNA)
where:
Base-Base interactions energy: -409.343
where: short stacking energy: -155.977
Base-Backbone interact. energy: -0.044
local terms energy: -152.998123
where:
bonds (distance) C4'-P energy: -21.089
bonds (distance) P-C4' energy: -28.762
flat angles C4'-P-C4' energy: -30.344
flat angles P-C4'-P energy: -25.109
tors. eta vs tors. theta energy: -47.694
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -513.742010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.742010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.425259 (E_RNA)
where:
Base-Base interactions energy: -377.043
where: short stacking energy: -141.847
Base-Backbone interact. energy: -0.398
local terms energy: -138.984559
where:
bonds (distance) C4'-P energy: -29.663
bonds (distance) P-C4' energy: -27.916
flat angles C4'-P-C4' energy: -24.464
flat angles P-C4'-P energy: -19.203
tors. eta vs tors. theta energy: -37.738
Dist. restrs. and SS energy: 2.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -494.630753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.630753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.047638 (E_RNA)
where:
Base-Base interactions energy: -364.179
where: short stacking energy: -132.338
Base-Backbone interact. energy: -0.671
local terms energy: -130.197519
where:
bonds (distance) C4'-P energy: -20.894
bonds (distance) P-C4' energy: -24.742
flat angles C4'-P-C4' energy: -28.660
flat angles P-C4'-P energy: -18.786
tors. eta vs tors. theta energy: -37.116
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: 10
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -492.543858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.543858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.983175 (E_RNA)
where:
Base-Base interactions energy: -362.009
where: short stacking energy: -136.730
Base-Backbone interact. energy: -0.545
local terms energy: -130.522281
where:
bonds (distance) C4'-P energy: -24.107
bonds (distance) P-C4' energy: -19.669
flat angles C4'-P-C4' energy: -27.557
flat angles P-C4'-P energy: -23.352
tors. eta vs tors. theta energy: -35.838
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -484.956425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.956425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.634759 (E_RNA)
where:
Base-Base interactions energy: -357.003
where: short stacking energy: -127.891
Base-Backbone interact. energy: -0.424
local terms energy: -128.207941
where:
bonds (distance) C4'-P energy: -21.562
bonds (distance) P-C4' energy: -23.374
flat angles C4'-P-C4' energy: -28.144
flat angles P-C4'-P energy: -20.604
tors. eta vs tors. theta energy: -34.524
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -463.263284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.263284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.791669 (E_RNA)
where:
Base-Base interactions energy: -332.080
where: short stacking energy: -127.685
Base-Backbone interact. energy: 0.123
local terms energy: -133.834743
where:
bonds (distance) C4'-P energy: -23.547
bonds (distance) P-C4' energy: -34.589
flat angles C4'-P-C4' energy: -27.626
flat angles P-C4'-P energy: -19.178
tors. eta vs tors. theta energy: -28.896
Dist. restrs. and SS energy: 2.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -447.510116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.510116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.921983 (E_RNA)
where:
Base-Base interactions energy: -326.615
where: short stacking energy: -128.301
Base-Backbone interact. energy: -0.810
local terms energy: -124.497442
where:
bonds (distance) C4'-P energy: -24.835
bonds (distance) P-C4' energy: -25.576
flat angles C4'-P-C4' energy: -20.282
flat angles P-C4'-P energy: -21.433
tors. eta vs tors. theta energy: -32.371
Dist. restrs. and SS energy: 4.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -579.450850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.450850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.539100 (E_RNA)
where:
Base-Base interactions energy: -421.540
where: short stacking energy: -167.705
Base-Backbone interact. energy: -0.028
local terms energy: -157.970812
where:
bonds (distance) C4'-P energy: -26.513
bonds (distance) P-C4' energy: -27.666
flat angles C4'-P-C4' energy: -33.213
flat angles P-C4'-P energy: -23.273
tors. eta vs tors. theta energy: -47.306
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: 9
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -565.112435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.112435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.887821 (E_RNA)
where:
Base-Base interactions energy: -399.366
where: short stacking energy: -154.462
Base-Backbone interact. energy: -1.209
local terms energy: -165.312746
where:
bonds (distance) C4'-P energy: -30.697
bonds (distance) P-C4' energy: -32.223
flat angles C4'-P-C4' energy: -32.583
flat angles P-C4'-P energy: -28.247
tors. eta vs tors. theta energy: -41.563
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: 3, replica: 7
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -559.243099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.243099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.587382 (E_RNA)
where:
Base-Base interactions energy: -404.072
where: short stacking energy: -159.496
Base-Backbone interact. energy: -0.001
local terms energy: -155.513744
where:
bonds (distance) C4'-P energy: -21.243
bonds (distance) P-C4' energy: -26.235
flat angles C4'-P-C4' energy: -33.445
flat angles P-C4'-P energy: -23.540
tors. eta vs tors. theta energy: -51.051
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: 119
Temperature: 1.050000
Total energy: -560.457110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.457110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.536183 (E_RNA)
where:
Base-Base interactions energy: -406.637
where: short stacking energy: -160.712
Base-Backbone interact. energy: -0.003
local terms energy: -153.896910
where:
bonds (distance) C4'-P energy: -28.392
bonds (distance) P-C4' energy: -26.836
flat angles C4'-P-C4' energy: -30.275
flat angles P-C4'-P energy: -21.853
tors. eta vs tors. theta energy: -46.541
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -517.624236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.624236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.870597 (E_RNA)
where:
Base-Base interactions energy: -389.027
where: short stacking energy: -151.112
Base-Backbone interact. energy: -0.362
local terms energy: -128.481750
where:
bonds (distance) C4'-P energy: -21.925
bonds (distance) P-C4' energy: -22.541
flat angles C4'-P-C4' energy: -32.018
flat angles P-C4'-P energy: -15.691
tors. eta vs tors. theta energy: -36.306
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: 10
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -499.612558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.612558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.017939 (E_RNA)
where:
Base-Base interactions energy: -371.736
where: short stacking energy: -145.785
Base-Backbone interact. energy: 1.387
local terms energy: -130.669528
where:
bonds (distance) C4'-P energy: -24.990
bonds (distance) P-C4' energy: -23.239
flat angles C4'-P-C4' energy: -28.600
flat angles P-C4'-P energy: -19.889
tors. eta vs tors. theta energy: -33.952
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -497.111598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.111598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.943226 (E_RNA)
where:
Base-Base interactions energy: -363.980
where: short stacking energy: -133.181
Base-Backbone interact. energy: 0.694
local terms energy: -134.657416
where:
bonds (distance) C4'-P energy: -24.716
bonds (distance) P-C4' energy: -19.706
flat angles C4'-P-C4' energy: -31.238
flat angles P-C4'-P energy: -20.121
tors. eta vs tors. theta energy: -38.877
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -485.106554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.106554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.681530 (E_RNA)
where:
Base-Base interactions energy: -359.020
where: short stacking energy: -129.672
Base-Backbone interact. energy: -2.724
local terms energy: -124.937621
where:
bonds (distance) C4'-P energy: -17.201
bonds (distance) P-C4' energy: -21.738
flat angles C4'-P-C4' energy: -26.878
flat angles P-C4'-P energy: -27.317
tors. eta vs tors. theta energy: -31.803
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -484.367947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.367947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.039782 (E_RNA)
where:
Base-Base interactions energy: -351.183
where: short stacking energy: -138.431
Base-Backbone interact. energy: -0.453
local terms energy: -135.403892
where:
bonds (distance) C4'-P energy: -20.642
bonds (distance) P-C4' energy: -26.941
flat angles C4'-P-C4' energy: -29.816
flat angles P-C4'-P energy: -21.168
tors. eta vs tors. theta energy: -36.837
Dist. restrs. and SS energy: 2.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -458.930397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.930397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.002889 (E_RNA)
where:
Base-Base interactions energy: -343.224
where: short stacking energy: -126.437
Base-Backbone interact. energy: 1.682
local terms energy: -118.460159
where:
bonds (distance) C4'-P energy: -17.332
bonds (distance) P-C4' energy: -19.019
flat angles C4'-P-C4' energy: -29.568
flat angles P-C4'-P energy: -19.725
tors. eta vs tors. theta energy: -32.816
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -589.123170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.123170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.277062 (E_RNA)
where:
Base-Base interactions energy: -425.613
where: short stacking energy: -166.979
Base-Backbone interact. energy: -0.114
local terms energy: -163.550449
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -28.969
flat angles C4'-P-C4' energy: -34.132
flat angles P-C4'-P energy: -25.077
tors. eta vs tors. theta energy: -49.415
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -563.249637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.249637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.655237 (E_RNA)
where:
Base-Base interactions energy: -406.197
where: short stacking energy: -159.914
Base-Backbone interact. energy: 1.063
local terms energy: -158.521320
where:
bonds (distance) C4'-P energy: -28.119
bonds (distance) P-C4' energy: -27.569
flat angles C4'-P-C4' energy: -33.925
flat angles P-C4'-P energy: -25.071
tors. eta vs tors. theta energy: -43.838
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -569.364013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.364013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.561935 (E_RNA)
where:
Base-Base interactions energy: -412.515
where: short stacking energy: -166.003
Base-Backbone interact. energy: -0.022
local terms energy: -157.024831
where:
bonds (distance) C4'-P energy: -27.157
bonds (distance) P-C4' energy: -24.448
flat angles C4'-P-C4' energy: -32.765
flat angles P-C4'-P energy: -25.014
tors. eta vs tors. theta energy: -47.640
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -566.161324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.161324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.453526 (E_RNA)
where:
Base-Base interactions energy: -404.826
where: short stacking energy: -166.172
Base-Backbone interact. energy: -0.001
local terms energy: -161.626581
where:
bonds (distance) C4'-P energy: -28.281
bonds (distance) P-C4' energy: -28.284
flat angles C4'-P-C4' energy: -33.168
flat angles P-C4'-P energy: -21.597
tors. eta vs tors. theta energy: -50.296
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: 120
Temperature: 1.100000
Total energy: -517.400216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.400216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.805527 (E_RNA)
where:
Base-Base interactions energy: -385.618
where: short stacking energy: -142.057
Base-Backbone interact. energy: -0.978
local terms energy: -131.209306
where:
bonds (distance) C4'-P energy: -22.054
bonds (distance) P-C4' energy: -26.865
flat angles C4'-P-C4' energy: -26.393
flat angles P-C4'-P energy: -19.304
tors. eta vs tors. theta energy: -36.594
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -519.769127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.769127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.319047 (E_RNA)
where:
Base-Base interactions energy: -387.224
where: short stacking energy: -142.019
Base-Backbone interact. energy: -0.719
local terms energy: -132.376104
where:
bonds (distance) C4'-P energy: -14.533
bonds (distance) P-C4' energy: -29.386
flat angles C4'-P-C4' energy: -30.965
flat angles P-C4'-P energy: -21.931
tors. eta vs tors. theta energy: -35.561
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -487.311840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.311840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.350445 (E_RNA)
where:
Base-Base interactions energy: -353.011
where: short stacking energy: -132.843
Base-Backbone interact. energy: 0.302
local terms energy: -140.172831
where:
bonds (distance) C4'-P energy: -30.813
bonds (distance) P-C4' energy: -27.076
flat angles C4'-P-C4' energy: -28.189
flat angles P-C4'-P energy: -20.873
tors. eta vs tors. theta energy: -33.222
Dist. restrs. and SS energy: 2.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.531 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -476.625022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.625022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.112152 (E_RNA)
where:
Base-Base interactions energy: -351.555
where: short stacking energy: -133.518
Base-Backbone interact. energy: 0.497
local terms energy: -126.054716
where:
bonds (distance) C4'-P energy: -17.331
bonds (distance) P-C4' energy: -31.387
flat angles C4'-P-C4' energy: -27.744
flat angles P-C4'-P energy: -16.377
tors. eta vs tors. theta energy: -33.217
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -496.098094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.098094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.399838 (E_RNA)
where:
Base-Base interactions energy: -365.290
where: short stacking energy: -129.756
Base-Backbone interact. energy: 0.203
local terms energy: -131.313498
where:
bonds (distance) C4'-P energy: -19.043
bonds (distance) P-C4' energy: -26.244
flat angles C4'-P-C4' energy: -27.398
flat angles P-C4'-P energy: -20.504
tors. eta vs tors. theta energy: -38.124
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: 10, replica: 1
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -451.443594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.443594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.689357 (E_RNA)
where:
Base-Base interactions energy: -347.759
where: short stacking energy: -124.744
Base-Backbone interact. energy: -0.320
local terms energy: -104.610140
where:
bonds (distance) C4'-P energy: -12.134
bonds (distance) P-C4' energy: -24.734
flat angles C4'-P-C4' energy: -19.427
flat angles P-C4'-P energy: -14.513
tors. eta vs tors. theta energy: -33.803
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -596.106016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.106016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.582211 (E_RNA)
where:
Base-Base interactions energy: -429.765
where: short stacking energy: -174.650
Base-Backbone interact. energy: -0.614
local terms energy: -166.203611
where:
bonds (distance) C4'-P energy: -26.042
bonds (distance) P-C4' energy: -33.334
flat angles C4'-P-C4' energy: -34.102
flat angles P-C4'-P energy: -22.416
tors. eta vs tors. theta energy: -50.309
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: 2, replica: 3
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -579.956962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.956962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.231595 (E_RNA)
where:
Base-Base interactions energy: -424.206
where: short stacking energy: -168.534
Base-Backbone interact. energy: 2.219
local terms energy: -158.244967
where:
bonds (distance) C4'-P energy: -23.942
bonds (distance) P-C4' energy: -30.984
flat angles C4'-P-C4' energy: -30.053
flat angles P-C4'-P energy: -23.816
tors. eta vs tors. theta energy: -49.450
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: 9
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -542.121714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.121714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.958167 (E_RNA)
where:
Base-Base interactions energy: -397.118
where: short stacking energy: -155.690
Base-Backbone interact. energy: 1.041
local terms energy: -146.881021
where:
bonds (distance) C4'-P energy: -26.132
bonds (distance) P-C4' energy: -25.801
flat angles C4'-P-C4' energy: -33.799
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -41.330
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: 4, replica: 10
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -532.704076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.704076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.589086 (E_RNA)
where:
Base-Base interactions energy: -384.045
where: short stacking energy: -141.231
Base-Backbone interact. energy: -0.650
local terms energy: -148.893787
where:
bonds (distance) C4'-P energy: -25.425
bonds (distance) P-C4' energy: -32.252
flat angles C4'-P-C4' energy: -32.837
flat angles P-C4'-P energy: -21.138
tors. eta vs tors. theta energy: -37.242
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: 5, replica: 7
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -559.123585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.123585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.353850 (E_RNA)
where:
Base-Base interactions energy: -405.305
where: short stacking energy: -163.894
Base-Backbone interact. energy: -0.008
local terms energy: -154.041225
where:
bonds (distance) C4'-P energy: -31.188
bonds (distance) P-C4' energy: -21.497
flat angles C4'-P-C4' energy: -32.467
flat angles P-C4'-P energy: -20.033
tors. eta vs tors. theta energy: -48.856
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: 5
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -500.954772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.954772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.354596 (E_RNA)
where:
Base-Base interactions energy: -369.874
where: short stacking energy: -134.246
Base-Backbone interact. energy: -0.121
local terms energy: -131.359088
where:
bonds (distance) C4'-P energy: -21.552
bonds (distance) P-C4' energy: -24.882
flat angles C4'-P-C4' energy: -30.122
flat angles P-C4'-P energy: -18.819
tors. eta vs tors. theta energy: -35.985
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: 2
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -494.314814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.314814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.953226 (E_RNA)
where:
Base-Base interactions energy: -373.915
where: short stacking energy: -140.651
Base-Backbone interact. energy: 3.153
local terms energy: -128.526481
where:
bonds (distance) C4'-P energy: -24.343
bonds (distance) P-C4' energy: -19.249
flat angles C4'-P-C4' energy: -28.257
flat angles P-C4'-P energy: -21.236
tors. eta vs tors. theta energy: -35.440
Dist. restrs. and SS energy: 4.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -479.656346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.656346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.541894 (E_RNA)
where:
Base-Base interactions energy: -359.624
where: short stacking energy: -132.727
Base-Backbone interact. energy: 0.249
local terms energy: -123.167201
where:
bonds (distance) C4'-P energy: -23.648
bonds (distance) P-C4' energy: -18.074
flat angles C4'-P-C4' energy: -26.825
flat angles P-C4'-P energy: -23.029
tors. eta vs tors. theta energy: -31.591
Dist. restrs. and SS energy: 2.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -472.770309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.770309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.616964 (E_RNA)
where:
Base-Base interactions energy: -352.454
where: short stacking energy: -129.352
Base-Backbone interact. energy: -0.286
local terms energy: -123.876796
where:
bonds (distance) C4'-P energy: -19.829
bonds (distance) P-C4' energy: -26.284
flat angles C4'-P-C4' energy: -25.077
flat angles P-C4'-P energy: -20.236
tors. eta vs tors. theta energy: -32.451
Dist. restrs. and SS energy: 3.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -466.362787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.362787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.346108 (E_RNA)
where:
Base-Base interactions energy: -333.869
where: short stacking energy: -120.842
Base-Backbone interact. energy: -0.251
local terms energy: -133.225473
where:
bonds (distance) C4'-P energy: -29.709
bonds (distance) P-C4' energy: -22.148
flat angles C4'-P-C4' energy: -29.206
flat angles P-C4'-P energy: -16.531
tors. eta vs tors. theta energy: -35.631
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -582.546700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.546700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.645090 (E_RNA)
where:
Base-Base interactions energy: -417.849
where: short stacking energy: -165.490
Base-Backbone interact. energy: -0.583
local terms energy: -164.213181
where:
bonds (distance) C4'-P energy: -27.816
bonds (distance) P-C4' energy: -31.860
flat angles C4'-P-C4' energy: -31.804
flat angles P-C4'-P energy: -23.652
tors. eta vs tors. theta energy: -49.081
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -572.541658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.541658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.790107 (E_RNA)
where:
Base-Base interactions energy: -420.897
where: short stacking energy: -161.015
Base-Backbone interact. energy: -0.554
local terms energy: -151.338722
where:
bonds (distance) C4'-P energy: -25.020
bonds (distance) P-C4' energy: -24.997
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -22.290
tors. eta vs tors. theta energy: -49.830
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: 122
Temperature: 1.000000
Total energy: -546.518074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.518074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.770254 (E_RNA)
where:
Base-Base interactions energy: -399.975
where: short stacking energy: -153.491
Base-Backbone interact. energy: 2.567
local terms energy: -149.687355
where:
bonds (distance) C4'-P energy: -26.020
bonds (distance) P-C4' energy: -29.084
flat angles C4'-P-C4' energy: -32.581
flat angles P-C4'-P energy: -19.646
tors. eta vs tors. theta energy: -42.357
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -539.795827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.795827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.317532 (E_RNA)
where:
Base-Base interactions energy: -387.797
where: short stacking energy: -144.674
Base-Backbone interact. energy: 2.510
local terms energy: -155.031413
where:
bonds (distance) C4'-P energy: -25.339
bonds (distance) P-C4' energy: -32.906
flat angles C4'-P-C4' energy: -36.524
flat angles P-C4'-P energy: -19.935
tors. eta vs tors. theta energy: -40.328
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: 5, replica: 7
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -559.201003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.201003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.718831 (E_RNA)
where:
Base-Base interactions energy: -394.033
where: short stacking energy: -158.056
Base-Backbone interact. energy: -0.008
local terms energy: -165.677777
where:
bonds (distance) C4'-P energy: -30.610
bonds (distance) P-C4' energy: -31.020
flat angles C4'-P-C4' energy: -30.245
flat angles P-C4'-P energy: -24.836
tors. eta vs tors. theta energy: -48.967
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: 5
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -520.217156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.217156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.397385 (E_RNA)
where:
Base-Base interactions energy: -377.659
where: short stacking energy: -142.639
Base-Backbone interact. energy: 0.848
local terms energy: -144.586136
where:
bonds (distance) C4'-P energy: -26.336
bonds (distance) P-C4' energy: -28.958
flat angles C4'-P-C4' energy: -30.393
flat angles P-C4'-P energy: -19.834
tors. eta vs tors. theta energy: -39.065
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -502.917273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.917273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.698719 (E_RNA)
where:
Base-Base interactions energy: -374.415
where: short stacking energy: -138.457
Base-Backbone interact. energy: -1.033
local terms energy: -128.251187
where:
bonds (distance) C4'-P energy: -18.754
bonds (distance) P-C4' energy: -19.340
flat angles C4'-P-C4' energy: -32.015
flat angles P-C4'-P energy: -17.747
tors. eta vs tors. theta energy: -40.396
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -467.095500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.095500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.937701 (E_RNA)
where:
Base-Base interactions energy: -346.407
where: short stacking energy: -130.737
Base-Backbone interact. energy: 4.230
local terms energy: -131.760931
where:
bonds (distance) C4'-P energy: -23.543
bonds (distance) P-C4' energy: -29.325
flat angles C4'-P-C4' energy: -24.092
flat angles P-C4'-P energy: -19.470
tors. eta vs tors. theta energy: -35.331
Dist. restrs. and SS energy: 6.842 (S_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: 122
Temperature: 1.300000
Total energy: -479.440861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.440861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.252047 (E_RNA)
where:
Base-Base interactions energy: -357.979
where: short stacking energy: -133.328
Base-Backbone interact. energy: -0.788
local terms energy: -128.485454
where:
bonds (distance) C4'-P energy: -18.446
bonds (distance) P-C4' energy: -26.928
flat angles C4'-P-C4' energy: -24.270
flat angles P-C4'-P energy: -22.234
tors. eta vs tors. theta energy: -36.608
Dist. restrs. and SS energy: 7.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -468.399439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.399439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.218209 (E_RNA)
where:
Base-Base interactions energy: -344.287
where: short stacking energy: -125.044
Base-Backbone interact. energy: 0.809
local terms energy: -126.740723
where:
bonds (distance) C4'-P energy: -29.455
bonds (distance) P-C4' energy: -19.896
flat angles C4'-P-C4' energy: -24.725
flat angles P-C4'-P energy: -15.699
tors. eta vs tors. theta energy: -36.966
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -582.181312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.181312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.305245 (E_RNA)
where:
Base-Base interactions energy: -419.839
where: short stacking energy: -165.831
Base-Backbone interact. energy: -0.003
local terms energy: -162.463745
where:
bonds (distance) C4'-P energy: -30.056
bonds (distance) P-C4' energy: -31.520
flat angles C4'-P-C4' energy: -31.907
flat angles P-C4'-P energy: -20.785
tors. eta vs tors. theta energy: -48.196
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -565.793125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.793125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.252239 (E_RNA)
where:
Base-Base interactions energy: -406.174
where: short stacking energy: -163.641
Base-Backbone interact. energy: -0.025
local terms energy: -160.053277
where:
bonds (distance) C4'-P energy: -31.203
bonds (distance) P-C4' energy: -26.371
flat angles C4'-P-C4' energy: -33.622
flat angles P-C4'-P energy: -19.420
tors. eta vs tors. theta energy: -49.437
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: 10
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -541.874169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.874169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.571502 (E_RNA)
where:
Base-Base interactions energy: -395.877
where: short stacking energy: -153.412
Base-Backbone interact. energy: 1.919
local terms energy: -150.308840
where:
bonds (distance) C4'-P energy: -27.265
bonds (distance) P-C4' energy: -28.032
flat angles C4'-P-C4' energy: -34.313
flat angles P-C4'-P energy: -20.196
tors. eta vs tors. theta energy: -40.502
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -556.071483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.071483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.381526 (E_RNA)
where:
Base-Base interactions energy: -399.870
where: short stacking energy: -152.504
Base-Backbone interact. energy: -0.541
local terms energy: -155.969912
where:
bonds (distance) C4'-P energy: -28.310
bonds (distance) P-C4' energy: -26.063
flat angles C4'-P-C4' energy: -33.834
flat angles P-C4'-P energy: -21.395
tors. eta vs tors. theta energy: -46.367
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: 9
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -539.295109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.295109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.882371 (E_RNA)
where:
Base-Base interactions energy: -384.834
where: short stacking energy: -148.702
Base-Backbone interact. energy: -0.099
local terms energy: -154.949666
where:
bonds (distance) C4'-P energy: -29.779
bonds (distance) P-C4' energy: -29.899
flat angles C4'-P-C4' energy: -28.039
flat angles P-C4'-P energy: -26.076
tors. eta vs tors. theta energy: -41.156
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: 6, replica: 2
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -508.649870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.649870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.605486 (E_RNA)
where:
Base-Base interactions energy: -368.280
where: short stacking energy: -131.899
Base-Backbone interact. energy: -0.643
local terms energy: -140.867739
where:
bonds (distance) C4'-P energy: -20.303
bonds (distance) P-C4' energy: -27.587
flat angles C4'-P-C4' energy: -30.465
flat angles P-C4'-P energy: -25.121
tors. eta vs tors. theta energy: -37.391
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -508.719301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.719301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.402419 (E_RNA)
where:
Base-Base interactions energy: -371.655
where: short stacking energy: -140.192
Base-Backbone interact. energy: -0.851
local terms energy: -136.896180
where:
bonds (distance) C4'-P energy: -24.958
bonds (distance) P-C4' energy: -25.653
flat angles C4'-P-C4' energy: -28.521
flat angles P-C4'-P energy: -20.330
tors. eta vs tors. theta energy: -37.434
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -493.140440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.140440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.379585 (E_RNA)
where:
Base-Base interactions energy: -354.280
where: short stacking energy: -128.544
Base-Backbone interact. energy: -0.013
local terms energy: -142.086324
where:
bonds (distance) C4'-P energy: -29.398
bonds (distance) P-C4' energy: -24.164
flat angles C4'-P-C4' energy: -30.209
flat angles P-C4'-P energy: -22.870
tors. eta vs tors. theta energy: -35.445
Dist. restrs. and SS energy: 3.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -474.563734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.563734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.679488 (E_RNA)
where:
Base-Base interactions energy: -351.077
where: short stacking energy: -133.979
Base-Backbone interact. energy: -0.954
local terms energy: -124.648525
where:
bonds (distance) C4'-P energy: -18.353
bonds (distance) P-C4' energy: -24.945
flat angles C4'-P-C4' energy: -26.279
flat angles P-C4'-P energy: -18.104
tors. eta vs tors. theta energy: -36.968
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -467.419508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.419508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.505277 (E_RNA)
where:
Base-Base interactions energy: -341.708
where: short stacking energy: -133.471
Base-Backbone interact. energy: 4.956
local terms energy: -131.752910
where:
bonds (distance) C4'-P energy: -25.493
bonds (distance) P-C4' energy: -21.655
flat angles C4'-P-C4' energy: -27.390
flat angles P-C4'-P energy: -22.672
tors. eta vs tors. theta energy: -34.543
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -583.869862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.869862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.016270 (E_RNA)
where:
Base-Base interactions energy: -418.623
where: short stacking energy: -164.083
Base-Backbone interact. energy: -0.393
local terms energy: -165.000267
where:
bonds (distance) C4'-P energy: -27.957
bonds (distance) P-C4' energy: -27.986
flat angles C4'-P-C4' energy: -32.024
flat angles P-C4'-P energy: -27.686
tors. eta vs tors. theta energy: -49.347
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -574.099977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.099977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.499453 (E_RNA)
where:
Base-Base interactions energy: -415.366
where: short stacking energy: -159.987
Base-Backbone interact. energy: -0.002
local terms energy: -159.131506
where:
bonds (distance) C4'-P energy: -26.921
bonds (distance) P-C4' energy: -29.900
flat angles C4'-P-C4' energy: -30.513
flat angles P-C4'-P energy: -24.012
tors. eta vs tors. theta energy: -47.785
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: 7
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -561.559808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.559808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.058964 (E_RNA)
where:
Base-Base interactions energy: -412.427
where: short stacking energy: -160.902
Base-Backbone interact. energy: -0.582
local terms energy: -149.050128
where:
bonds (distance) C4'-P energy: -28.250
bonds (distance) P-C4' energy: -22.342
flat angles C4'-P-C4' energy: -26.261
flat angles P-C4'-P energy: -22.386
tors. eta vs tors. theta energy: -49.810
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -528.087152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.087152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.812478 (E_RNA)
where:
Base-Base interactions energy: -381.421
where: short stacking energy: -144.294
Base-Backbone interact. energy: -0.892
local terms energy: -146.499584
where:
bonds (distance) C4'-P energy: -26.194
bonds (distance) P-C4' energy: -30.572
flat angles C4'-P-C4' energy: -28.797
flat angles P-C4'-P energy: -24.706
tors. eta vs tors. theta energy: -36.230
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: 9
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -522.514177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.514177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.042820 (E_RNA)
where:
Base-Base interactions energy: -383.797
where: short stacking energy: -145.305
Base-Backbone interact. energy: 4.921
local terms energy: -145.167016
where:
bonds (distance) C4'-P energy: -23.382
bonds (distance) P-C4' energy: -26.013
flat angles C4'-P-C4' energy: -33.418
flat angles P-C4'-P energy: -23.088
tors. eta vs tors. theta energy: -39.266
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -500.457599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.457599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.659406 (E_RNA)
where:
Base-Base interactions energy: -362.449
where: short stacking energy: -138.741
Base-Backbone interact. energy: -0.676
local terms energy: -139.534284
where:
bonds (distance) C4'-P energy: -23.005
bonds (distance) P-C4' energy: -25.495
flat angles C4'-P-C4' energy: -31.956
flat angles P-C4'-P energy: -22.424
tors. eta vs tors. theta energy: -36.655
Dist. restrs. and SS energy: 2.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -497.934999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.934999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.784839 (E_RNA)
where:
Base-Base interactions energy: -376.877
where: short stacking energy: -141.553
Base-Backbone interact. energy: -0.753
local terms energy: -121.154834
where:
bonds (distance) C4'-P energy: -22.463
bonds (distance) P-C4' energy: -24.357
flat angles C4'-P-C4' energy: -21.812
flat angles P-C4'-P energy: -11.730
tors. eta vs tors. theta energy: -40.792
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -509.917936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.917936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.746464 (E_RNA)
where:
Base-Base interactions energy: -368.982
where: short stacking energy: -139.814
Base-Backbone interact. energy: -0.649
local terms energy: -141.115410
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -26.627
flat angles C4'-P-C4' energy: -28.836
flat angles P-C4'-P energy: -22.699
tors. eta vs tors. theta energy: -36.595
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -476.422233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.422233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.667790 (E_RNA)
where:
Base-Base interactions energy: -357.857
where: short stacking energy: -133.878
Base-Backbone interact. energy: -0.184
local terms energy: -121.627350
where:
bonds (distance) C4'-P energy: -21.437
bonds (distance) P-C4' energy: -21.889
flat angles C4'-P-C4' energy: -28.332
flat angles P-C4'-P energy: -15.617
tors. eta vs tors. theta energy: -34.353
Dist. restrs. and SS energy: 3.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -462.580438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.580438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.967417 (E_RNA)
where:
Base-Base interactions energy: -345.061
where: short stacking energy: -131.309
Base-Backbone interact. energy: 0.288
local terms energy: -120.194039
where:
bonds (distance) C4'-P energy: -22.185
bonds (distance) P-C4' energy: -21.821
flat angles C4'-P-C4' energy: -23.961
flat angles P-C4'-P energy: -21.300
tors. eta vs tors. theta energy: -30.927
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -578.789763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.789763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.885099 (E_RNA)
where:
Base-Base interactions energy: -417.337
where: short stacking energy: -167.405
Base-Backbone interact. energy: -0.302
local terms energy: -161.245918
where:
bonds (distance) C4'-P energy: -27.154
bonds (distance) P-C4' energy: -32.162
flat angles C4'-P-C4' energy: -31.621
flat angles P-C4'-P energy: -21.213
tors. eta vs tors. theta energy: -49.096
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: 8
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -575.580738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.580738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.883036 (E_RNA)
where:
Base-Base interactions energy: -413.141
where: short stacking energy: -165.058
Base-Backbone interact. energy: -0.582
local terms energy: -162.160472
where:
bonds (distance) C4'-P energy: -25.357
bonds (distance) P-C4' energy: -32.395
flat angles C4'-P-C4' energy: -30.580
flat angles P-C4'-P energy: -24.278
tors. eta vs tors. theta energy: -49.551
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -570.974937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.974937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.259099 (E_RNA)
where:
Base-Base interactions energy: -413.225
where: short stacking energy: -161.910
Base-Backbone interact. energy: -0.000
local terms energy: -158.034078
where:
bonds (distance) C4'-P energy: -29.994
bonds (distance) P-C4' energy: -27.873
flat angles C4'-P-C4' energy: -27.505
flat angles P-C4'-P energy: -24.701
tors. eta vs tors. theta energy: -47.961
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -526.069020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.069020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.327704 (E_RNA)
where:
Base-Base interactions energy: -391.748
where: short stacking energy: -145.534
Base-Backbone interact. energy: -0.453
local terms energy: -135.126174
where:
bonds (distance) C4'-P energy: -27.498
bonds (distance) P-C4' energy: -29.252
flat angles C4'-P-C4' energy: -29.464
flat angles P-C4'-P energy: -14.339
tors. eta vs tors. theta energy: -34.574
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -520.467580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.467580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.956971 (E_RNA)
where:
Base-Base interactions energy: -384.612
where: short stacking energy: -144.114
Base-Backbone interact. energy: -0.652
local terms energy: -135.693194
where:
bonds (distance) C4'-P energy: -24.136
bonds (distance) P-C4' energy: -21.969
flat angles C4'-P-C4' energy: -30.556
flat angles P-C4'-P energy: -19.517
tors. eta vs tors. theta energy: -39.516
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -511.062780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.062780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.273854 (E_RNA)
where:
Base-Base interactions energy: -378.253
where: short stacking energy: -139.018
Base-Backbone interact. energy: -1.409
local terms energy: -131.611801
where:
bonds (distance) C4'-P energy: -18.981
bonds (distance) P-C4' energy: -27.418
flat angles C4'-P-C4' energy: -26.960
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -35.154
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: 125
Temperature: 1.200000
Total energy: -488.142404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.142404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.446346 (E_RNA)
where:
Base-Base interactions energy: -356.688
where: short stacking energy: -137.327
Base-Backbone interact. energy: -0.339
local terms energy: -137.418871
where:
bonds (distance) C4'-P energy: -22.778
bonds (distance) P-C4' energy: -26.316
flat angles C4'-P-C4' energy: -31.985
flat angles P-C4'-P energy: -21.154
tors. eta vs tors. theta energy: -35.186
Dist. restrs. and SS energy: 6.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -505.777188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.777188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.367260 (E_RNA)
where:
Base-Base interactions energy: -376.707
where: short stacking energy: -145.493
Base-Backbone interact. energy: 0.400
local terms energy: -130.060819
where:
bonds (distance) C4'-P energy: -19.886
bonds (distance) P-C4' energy: -29.135
flat angles C4'-P-C4' energy: -26.053
flat angles P-C4'-P energy: -13.225
tors. eta vs tors. theta energy: -41.763
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -472.355906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.355906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.124735 (E_RNA)
where:
Base-Base interactions energy: -355.885
where: short stacking energy: -127.231
Base-Backbone interact. energy: 1.691
local terms energy: -118.931024
where:
bonds (distance) C4'-P energy: -19.644
bonds (distance) P-C4' energy: -28.793
flat angles C4'-P-C4' energy: -24.347
flat angles P-C4'-P energy: -13.213
tors. eta vs tors. theta energy: -32.934
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: 10, replica: 4
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -461.344576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.344576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.242352 (E_RNA)
where:
Base-Base interactions energy: -348.308
where: short stacking energy: -133.892
Base-Backbone interact. energy: 3.469
local terms energy: -117.404305
where:
bonds (distance) C4'-P energy: -14.813
bonds (distance) P-C4' energy: -25.637
flat angles C4'-P-C4' energy: -29.242
flat angles P-C4'-P energy: -15.515
tors. eta vs tors. theta energy: -32.198
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: 1, replica: 8
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -583.667152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.667152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.854493 (E_RNA)
where:
Base-Base interactions energy: -419.300
where: short stacking energy: -167.638
Base-Backbone interact. energy: 0.534
local terms energy: -165.088080
where:
bonds (distance) C4'-P energy: -25.966
bonds (distance) P-C4' energy: -30.034
flat angles C4'-P-C4' energy: -32.386
flat angles P-C4'-P energy: -27.265
tors. eta vs tors. theta energy: -49.436
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: 3
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -586.792392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.792392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.027795 (E_RNA)
where:
Base-Base interactions energy: -419.141
where: short stacking energy: -168.653
Base-Backbone interact. energy: -0.005
local terms energy: -167.882041
where:
bonds (distance) C4'-P energy: -24.340
bonds (distance) P-C4' energy: -33.306
flat angles C4'-P-C4' energy: -33.790
flat angles P-C4'-P energy: -25.678
tors. eta vs tors. theta energy: -50.768
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: 7
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -561.047549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.047549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.282951 (E_RNA)
where:
Base-Base interactions energy: -406.933
where: short stacking energy: -158.136
Base-Backbone interact. energy: -0.247
local terms energy: -154.103467
where:
bonds (distance) C4'-P energy: -27.700
bonds (distance) P-C4' energy: -28.319
flat angles C4'-P-C4' energy: -27.093
flat angles P-C4'-P energy: -25.026
tors. eta vs tors. theta energy: -45.964
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: 10
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -525.938691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.938691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.406952 (E_RNA)
where:
Base-Base interactions energy: -393.409
where: short stacking energy: -149.224
Base-Backbone interact. energy: 0.647
local terms energy: -135.894554
where:
bonds (distance) C4'-P energy: -19.780
bonds (distance) P-C4' energy: -28.618
flat angles C4'-P-C4' energy: -31.875
flat angles P-C4'-P energy: -19.143
tors. eta vs tors. theta energy: -36.479
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -525.148784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.148784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.974153 (E_RNA)
where:
Base-Base interactions energy: -384.085
where: short stacking energy: -142.731
Base-Backbone interact. energy: 1.044
local terms energy: -143.059997
where:
bonds (distance) C4'-P energy: -28.459
bonds (distance) P-C4' energy: -25.538
flat angles C4'-P-C4' energy: -27.073
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -38.533
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -514.248517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.248517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.563627 (E_RNA)
where:
Base-Base interactions energy: -380.887
where: short stacking energy: -144.393
Base-Backbone interact. energy: -0.904
local terms energy: -132.772528
where:
bonds (distance) C4'-P energy: -21.708
bonds (distance) P-C4' energy: -24.099
flat angles C4'-P-C4' energy: -26.194
flat angles P-C4'-P energy: -24.948
tors. eta vs tors. theta energy: -35.823
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: 5
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -501.172680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.172680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.488604 (E_RNA)
where:
Base-Base interactions energy: -377.314
where: short stacking energy: -146.498
Base-Backbone interact. energy: 0.090
local terms energy: -125.265082
where:
bonds (distance) C4'-P energy: -21.093
bonds (distance) P-C4' energy: -17.525
flat angles C4'-P-C4' energy: -27.406
flat angles P-C4'-P energy: -22.017
tors. eta vs tors. theta energy: -37.223
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -473.795232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.795232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.900355 (E_RNA)
where:
Base-Base interactions energy: -347.904
where: short stacking energy: -128.151
Base-Backbone interact. energy: -0.283
local terms energy: -127.713285
where:
bonds (distance) C4'-P energy: -18.200
bonds (distance) P-C4' energy: -30.289
flat angles C4'-P-C4' energy: -28.207
flat angles P-C4'-P energy: -18.388
tors. eta vs tors. theta energy: -32.629
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -453.612374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.612374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.049273 (E_RNA)
where:
Base-Base interactions energy: -332.846
where: short stacking energy: -125.780
Base-Backbone interact. energy: 0.213
local terms energy: -123.416111
where:
bonds (distance) C4'-P energy: -26.670
bonds (distance) P-C4' energy: -15.033
flat angles C4'-P-C4' energy: -28.680
flat angles P-C4'-P energy: -18.101
tors. eta vs tors. theta energy: -34.932
Dist. restrs. and SS energy: 2.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -435.932018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.932018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.818385 (E_RNA)
where:
Base-Base interactions energy: -323.822
where: short stacking energy: -120.011
Base-Backbone interact. energy: 1.505
local terms energy: -117.501172
where:
bonds (distance) C4'-P energy: -21.013
bonds (distance) P-C4' energy: -23.669
flat angles C4'-P-C4' energy: -26.038
flat angles P-C4'-P energy: -17.073
tors. eta vs tors. theta energy: -29.709
Dist. restrs. and SS energy: 3.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -582.656822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.656822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.921586 (E_RNA)
where:
Base-Base interactions energy: -417.506
where: short stacking energy: -164.393
Base-Backbone interact. energy: -0.000
local terms energy: -165.415254
where:
bonds (distance) C4'-P energy: -28.952
bonds (distance) P-C4' energy: -35.075
flat angles C4'-P-C4' energy: -29.167
flat angles P-C4'-P energy: -23.608
tors. eta vs tors. theta energy: -48.614
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -575.144243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.144243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.608630 (E_RNA)
where:
Base-Base interactions energy: -413.950
where: short stacking energy: -161.255
Base-Backbone interact. energy: -0.004
local terms energy: -161.653993
where:
bonds (distance) C4'-P energy: -26.115
bonds (distance) P-C4' energy: -27.996
flat angles C4'-P-C4' energy: -33.254
flat angles P-C4'-P energy: -26.148
tors. eta vs tors. theta energy: -48.142
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: 3
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -570.528282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.528282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.713484 (E_RNA)
where:
Base-Base interactions energy: -412.476
where: short stacking energy: -166.926
Base-Backbone interact. energy: -0.157
local terms energy: -158.080173
where:
bonds (distance) C4'-P energy: -23.649
bonds (distance) P-C4' energy: -32.200
flat angles C4'-P-C4' energy: -30.605
flat angles P-C4'-P energy: -24.611
tors. eta vs tors. theta energy: -47.016
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: 10
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -545.503747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.503747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.921284 (E_RNA)
where:
Base-Base interactions energy: -395.579
where: short stacking energy: -155.949
Base-Backbone interact. energy: -0.077
local terms energy: -150.266045
where:
bonds (distance) C4'-P energy: -26.547
bonds (distance) P-C4' energy: -29.295
flat angles C4'-P-C4' energy: -31.394
flat angles P-C4'-P energy: -23.747
tors. eta vs tors. theta energy: -39.283
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -531.320888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.320888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.710254 (E_RNA)
where:
Base-Base interactions energy: -401.256
where: short stacking energy: -152.621
Base-Backbone interact. energy: 1.032
local terms energy: -131.485960
where:
bonds (distance) C4'-P energy: -17.506
bonds (distance) P-C4' energy: -22.191
flat angles C4'-P-C4' energy: -29.583
flat angles P-C4'-P energy: -23.402
tors. eta vs tors. theta energy: -38.804
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: 5
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -510.509125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.509125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.820412 (E_RNA)
where:
Base-Base interactions energy: -368.487
where: short stacking energy: -139.217
Base-Backbone interact. energy: -0.302
local terms energy: -142.031377
where:
bonds (distance) C4'-P energy: -25.940
bonds (distance) P-C4' energy: -32.569
flat angles C4'-P-C4' energy: -22.204
flat angles P-C4'-P energy: -24.295
tors. eta vs tors. theta energy: -37.023
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: 9
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -505.086507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.086507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.877668 (E_RNA)
where:
Base-Base interactions energy: -384.660
where: short stacking energy: -143.258
Base-Backbone interact. energy: 0.851
local terms energy: -122.067856
where:
bonds (distance) C4'-P energy: -12.354
bonds (distance) P-C4' energy: -27.224
flat angles C4'-P-C4' energy: -26.631
flat angles P-C4'-P energy: -20.803
tors. eta vs tors. theta energy: -35.056
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: 127
Temperature: 1.250000
Total energy: -479.801437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.801437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.242668 (E_RNA)
where:
Base-Base interactions energy: -352.903
where: short stacking energy: -134.692
Base-Backbone interact. energy: 1.546
local terms energy: -132.885434
where:
bonds (distance) C4'-P energy: -18.831
bonds (distance) P-C4' energy: -27.264
flat angles C4'-P-C4' energy: -32.741
flat angles P-C4'-P energy: -15.859
tors. eta vs tors. theta energy: -38.190
Dist. restrs. and SS energy: 4.441 (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: 4
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -484.751855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.751855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.005781 (E_RNA)
where:
Base-Base interactions energy: -354.018
where: short stacking energy: -132.076
Base-Backbone interact. energy: -0.069
local terms energy: -131.918513
where:
bonds (distance) C4'-P energy: -22.675
bonds (distance) P-C4' energy: -23.838
flat angles C4'-P-C4' energy: -28.937
flat angles P-C4'-P energy: -19.928
tors. eta vs tors. theta energy: -36.541
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: 127
Temperature: 1.350000
Total energy: -469.211268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.211268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.364369 (E_RNA)
where:
Base-Base interactions energy: -343.322
where: short stacking energy: -121.954
Base-Backbone interact. energy: 0.814
local terms energy: -127.856536
where:
bonds (distance) C4'-P energy: -26.369
bonds (distance) P-C4' energy: -24.996
flat angles C4'-P-C4' energy: -28.395
flat angles P-C4'-P energy: -15.632
tors. eta vs tors. theta energy: -32.464
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -580.066580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.066580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.454116 (E_RNA)
where:
Base-Base interactions energy: -426.990
where: short stacking energy: -164.515
Base-Backbone interact. energy: -0.287
local terms energy: -153.177082
where:
bonds (distance) C4'-P energy: -27.116
bonds (distance) P-C4' energy: -28.752
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -21.767
tors. eta vs tors. theta energy: -45.588
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -569.445508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.445508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.569714 (E_RNA)
where:
Base-Base interactions energy: -411.102
where: short stacking energy: -167.216
Base-Backbone interact. energy: -0.279
local terms energy: -158.188215
where:
bonds (distance) C4'-P energy: -25.510
bonds (distance) P-C4' energy: -27.398
flat angles C4'-P-C4' energy: -33.105
flat angles P-C4'-P energy: -22.645
tors. eta vs tors. theta energy: -49.531
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -563.234806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.234806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.660590 (E_RNA)
where:
Base-Base interactions energy: -411.027
where: short stacking energy: -159.861
Base-Backbone interact. energy: -0.321
local terms energy: -152.313004
where:
bonds (distance) C4'-P energy: -23.677
bonds (distance) P-C4' energy: -27.785
flat angles C4'-P-C4' energy: -31.174
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: -47.897
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -546.001613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.001613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.774984 (E_RNA)
where:
Base-Base interactions energy: -395.397
where: short stacking energy: -151.761
Base-Backbone interact. energy: -0.510
local terms energy: -150.867863
where:
bonds (distance) C4'-P energy: -27.970
bonds (distance) P-C4' energy: -26.223
flat angles C4'-P-C4' energy: -31.088
flat angles P-C4'-P energy: -24.203
tors. eta vs tors. theta energy: -41.384
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -520.989068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.989068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.392449 (E_RNA)
where:
Base-Base interactions energy: -386.124
where: short stacking energy: -142.137
Base-Backbone interact. energy: 3.090
local terms energy: -138.358019
where:
bonds (distance) C4'-P energy: -20.325
bonds (distance) P-C4' energy: -30.751
flat angles C4'-P-C4' energy: -27.026
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: -38.121
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: 5
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -510.017460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.017460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.794492 (E_RNA)
where:
Base-Base interactions energy: -374.471
where: short stacking energy: -141.931
Base-Backbone interact. energy: -0.913
local terms energy: -135.410017
where:
bonds (distance) C4'-P energy: -20.492
bonds (distance) P-C4' energy: -32.302
flat angles C4'-P-C4' energy: -30.106
flat angles P-C4'-P energy: -17.284
tors. eta vs tors. theta energy: -35.227
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -484.363209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.363209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.312819 (E_RNA)
where:
Base-Base interactions energy: -362.743
where: short stacking energy: -134.502
Base-Backbone interact. energy: 0.679
local terms energy: -127.248913
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -20.907
flat angles C4'-P-C4' energy: -31.391
flat angles P-C4'-P energy: -18.849
tors. eta vs tors. theta energy: -30.985
Dist. restrs. and SS energy: 4.950 (S_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: 128
Temperature: 1.250000
Total energy: -509.255147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.255147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.643037 (E_RNA)
where:
Base-Base interactions energy: -372.363
where: short stacking energy: -143.958
Base-Backbone interact. energy: -1.702
local terms energy: -136.578302
where:
bonds (distance) C4'-P energy: -25.580
bonds (distance) P-C4' energy: -24.449
flat angles C4'-P-C4' energy: -27.693
flat angles P-C4'-P energy: -21.011
tors. eta vs tors. theta energy: -37.845
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -501.210944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.210944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.865867 (E_RNA)
where:
Base-Base interactions energy: -361.974
where: short stacking energy: -143.901
Base-Backbone interact. energy: -0.248
local terms energy: -139.643964
where:
bonds (distance) C4'-P energy: -23.300
bonds (distance) P-C4' energy: -24.351
flat angles C4'-P-C4' energy: -34.539
flat angles P-C4'-P energy: -20.898
tors. eta vs tors. theta energy: -36.555
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -470.560439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.560439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.873222 (E_RNA)
where:
Base-Base interactions energy: -350.425
where: short stacking energy: -133.900
Base-Backbone interact. energy: -0.236
local terms energy: -124.212285
where:
bonds (distance) C4'-P energy: -21.191
bonds (distance) P-C4' energy: -22.042
flat angles C4'-P-C4' energy: -28.714
flat angles P-C4'-P energy: -19.363
tors. eta vs tors. theta energy: -32.902
Dist. restrs. and SS energy: 4.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -584.089286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.089286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.418336 (E_RNA)
where:
Base-Base interactions energy: -420.234
where: short stacking energy: -166.117
Base-Backbone interact. energy: -0.001
local terms energy: -164.183177
where:
bonds (distance) C4'-P energy: -26.657
bonds (distance) P-C4' energy: -28.326
flat angles C4'-P-C4' energy: -34.214
flat angles P-C4'-P energy: -26.054
tors. eta vs tors. theta energy: -48.931
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -578.373550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.373550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.569362 (E_RNA)
where:
Base-Base interactions energy: -411.662
where: short stacking energy: -160.863
Base-Backbone interact. energy: -0.239
local terms energy: -166.667982
where:
bonds (distance) C4'-P energy: -32.124
bonds (distance) P-C4' energy: -30.415
flat angles C4'-P-C4' energy: -31.142
flat angles P-C4'-P energy: -23.098
tors. eta vs tors. theta energy: -49.889
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -561.271437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.271437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.382977 (E_RNA)
where:
Base-Base interactions energy: -412.437
where: short stacking energy: -162.217
Base-Backbone interact. energy: -0.002
local terms energy: -148.944566
where:
bonds (distance) C4'-P energy: -25.407
bonds (distance) P-C4' energy: -28.423
flat angles C4'-P-C4' energy: -27.911
flat angles P-C4'-P energy: -22.014
tors. eta vs tors. theta energy: -45.189
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: 4, replica: 2
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -541.851860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.851860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.683925 (E_RNA)
where:
Base-Base interactions energy: -401.919
where: short stacking energy: -151.006
Base-Backbone interact. energy: 2.061
local terms energy: -142.825216
where:
bonds (distance) C4'-P energy: -24.758
bonds (distance) P-C4' energy: -19.848
flat angles C4'-P-C4' energy: -31.951
flat angles P-C4'-P energy: -25.436
tors. eta vs tors. theta energy: -40.831
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -534.526451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.526451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.550693 (E_RNA)
where:
Base-Base interactions energy: -399.115
where: short stacking energy: -153.259
Base-Backbone interact. energy: -0.776
local terms energy: -135.659713
where:
bonds (distance) C4'-P energy: -22.824
bonds (distance) P-C4' energy: -21.482
flat angles C4'-P-C4' energy: -29.956
flat angles P-C4'-P energy: -22.952
tors. eta vs tors. theta energy: -38.446
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: 129
Temperature: 1.150000
Total energy: -499.142737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.142737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.780226 (E_RNA)
where:
Base-Base interactions energy: -368.748
where: short stacking energy: -131.510
Base-Backbone interact. energy: -0.781
local terms energy: -130.251404
where:
bonds (distance) C4'-P energy: -24.510
bonds (distance) P-C4' energy: -25.027
flat angles C4'-P-C4' energy: -28.135
flat angles P-C4'-P energy: -18.029
tors. eta vs tors. theta energy: -34.550
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: 5
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -484.285056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.285056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.315854 (E_RNA)
where:
Base-Base interactions energy: -364.614
where: short stacking energy: -138.181
Base-Backbone interact. energy: 1.177
local terms energy: -121.878441
where:
bonds (distance) C4'-P energy: -21.706
bonds (distance) P-C4' energy: -17.602
flat angles C4'-P-C4' energy: -29.392
flat angles P-C4'-P energy: -15.559
tors. eta vs tors. theta energy: -37.620
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: 8, replica: 6
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -490.846126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.846126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.687754 (E_RNA)
where:
Base-Base interactions energy: -363.993
where: short stacking energy: -133.882
Base-Backbone interact. energy: -1.981
local terms energy: -126.713925
where:
bonds (distance) C4'-P energy: -18.674
bonds (distance) P-C4' energy: -26.645
flat angles C4'-P-C4' energy: -27.648
flat angles P-C4'-P energy: -17.929
tors. eta vs tors. theta energy: -35.818
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -489.722921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.722921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.451731 (E_RNA)
where:
Base-Base interactions energy: -352.188
where: short stacking energy: -137.545
Base-Backbone interact. energy: -0.923
local terms energy: -140.340340
where:
bonds (distance) C4'-P energy: -25.277
bonds (distance) P-C4' energy: -26.656
flat angles C4'-P-C4' energy: -32.107
flat angles P-C4'-P energy: -22.598
tors. eta vs tors. theta energy: -33.702
Dist. restrs. and SS energy: 3.729 (S_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: 129
Temperature: 1.350000
Total energy: -473.390536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.390536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.479747 (E_RNA)
where:
Base-Base interactions energy: -345.369
where: short stacking energy: -134.464
Base-Backbone interact. energy: 1.489
local terms energy: -132.599517
where:
bonds (distance) C4'-P energy: -20.390
bonds (distance) P-C4' energy: -22.000
flat angles C4'-P-C4' energy: -31.232
flat angles P-C4'-P energy: -19.543
tors. eta vs tors. theta energy: -39.435
Dist. restrs. and SS energy: 3.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -576.700886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.700886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.788426 (E_RNA)
where:
Base-Base interactions energy: -411.940
where: short stacking energy: -165.124
Base-Backbone interact. energy: -0.418
local terms energy: -164.431346
where:
bonds (distance) C4'-P energy: -28.437
bonds (distance) P-C4' energy: -29.268
flat angles C4'-P-C4' energy: -32.056
flat angles P-C4'-P energy: -26.213
tors. eta vs tors. theta energy: -48.457
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: 8
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -582.993125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.993125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.184447 (E_RNA)
where:
Base-Base interactions energy: -419.377
where: short stacking energy: -170.205
Base-Backbone interact. energy: -0.002
local terms energy: -163.805157
where:
bonds (distance) C4'-P energy: -25.340
bonds (distance) P-C4' energy: -31.833
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -25.874
tors. eta vs tors. theta energy: -50.087
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -541.160667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.160667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.835394 (E_RNA)
where:
Base-Base interactions energy: -389.947
where: short stacking energy: -150.020
Base-Backbone interact. energy: 0.524
local terms energy: -152.411717
where:
bonds (distance) C4'-P energy: -23.884
bonds (distance) P-C4' energy: -32.781
flat angles C4'-P-C4' energy: -28.804
flat angles P-C4'-P energy: -25.927
tors. eta vs tors. theta energy: -41.015
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: 3
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -564.968027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.968027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.521192 (E_RNA)
where:
Base-Base interactions energy: -402.034
where: short stacking energy: -160.365
Base-Backbone interact. energy: -0.001
local terms energy: -163.486556
where:
bonds (distance) C4'-P energy: -30.424
bonds (distance) P-C4' energy: -25.972
flat angles C4'-P-C4' energy: -32.034
flat angles P-C4'-P energy: -25.536
tors. eta vs tors. theta energy: -49.521
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -505.165683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.165683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.721700 (E_RNA)
where:
Base-Base interactions energy: -381.296
where: short stacking energy: -136.220
Base-Backbone interact. energy: -1.030
local terms energy: -124.886891
where:
bonds (distance) C4'-P energy: -18.249
bonds (distance) P-C4' energy: -23.587
flat angles C4'-P-C4' energy: -28.606
flat angles P-C4'-P energy: -15.636
tors. eta vs tors. theta energy: -38.809
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -502.411436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.411436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.982944 (E_RNA)
where:
Base-Base interactions energy: -370.750
where: short stacking energy: -141.477
Base-Backbone interact. energy: 2.609
local terms energy: -134.841851
where:
bonds (distance) C4'-P energy: -19.709
bonds (distance) P-C4' energy: -24.889
flat angles C4'-P-C4' energy: -27.291
flat angles P-C4'-P energy: -22.289
tors. eta vs tors. theta energy: -40.663
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -505.281782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.281782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.742604 (E_RNA)
where:
Base-Base interactions energy: -366.920
where: short stacking energy: -139.343
Base-Backbone interact. energy: -1.049
local terms energy: -140.773315
where:
bonds (distance) C4'-P energy: -26.785
bonds (distance) P-C4' energy: -24.165
flat angles C4'-P-C4' energy: -30.499
flat angles P-C4'-P energy: -21.558
tors. eta vs tors. theta energy: -37.766
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: 5
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -493.278310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.278310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.710265 (E_RNA)
where:
Base-Base interactions energy: -367.434
where: short stacking energy: -137.742
Base-Backbone interact. energy: 1.520
local terms energy: -128.795866
where:
bonds (distance) C4'-P energy: -23.200
bonds (distance) P-C4' energy: -25.284
flat angles C4'-P-C4' energy: -24.753
flat angles P-C4'-P energy: -17.024
tors. eta vs tors. theta energy: -38.535
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -479.216162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.216162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.726211 (E_RNA)
where:
Base-Base interactions energy: -370.226
where: short stacking energy: -134.475
Base-Backbone interact. energy: 3.304
local terms energy: -113.804875
where:
bonds (distance) C4'-P energy: -18.768
bonds (distance) P-C4' energy: -20.501
flat angles C4'-P-C4' energy: -24.237
flat angles P-C4'-P energy: -18.780
tors. eta vs tors. theta energy: -31.519
Dist. restrs. and SS energy: 1.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -471.143404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.143404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.354042 (E_RNA)
where:
Base-Base interactions energy: -354.043
where: short stacking energy: -131.423
Base-Backbone interact. energy: 1.137
local terms energy: -119.448426
where:
bonds (distance) C4'-P energy: -15.006
bonds (distance) P-C4' energy: -25.015
flat angles C4'-P-C4' energy: -28.202
flat angles P-C4'-P energy: -16.309
tors. eta vs tors. theta energy: -34.916
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: 7
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -587.044371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.044371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.164558 (E_RNA)
where:
Base-Base interactions energy: -423.028
where: short stacking energy: -168.025
Base-Backbone interact. energy: -0.212
local terms energy: -163.924684
where:
bonds (distance) C4'-P energy: -26.651
bonds (distance) P-C4' energy: -27.376
flat angles C4'-P-C4' energy: -35.007
flat angles P-C4'-P energy: -24.382
tors. eta vs tors. theta energy: -50.509
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -580.695257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.695257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.147549 (E_RNA)
where:
Base-Base interactions energy: -416.697
where: short stacking energy: -164.086
Base-Backbone interact. energy: -0.004
local terms energy: -164.446307
where:
bonds (distance) C4'-P energy: -26.879
bonds (distance) P-C4' energy: -29.826
flat angles C4'-P-C4' energy: -35.720
flat angles P-C4'-P energy: -23.436
tors. eta vs tors. theta energy: -48.585
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: 2
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -539.645970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.645970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.897682 (E_RNA)
where:
Base-Base interactions energy: -388.054
where: short stacking energy: -148.779
Base-Backbone interact. energy: -0.590
local terms energy: -151.564155
where:
bonds (distance) C4'-P energy: -31.377
bonds (distance) P-C4' energy: -27.309
flat angles C4'-P-C4' energy: -29.465
flat angles P-C4'-P energy: -24.268
tors. eta vs tors. theta energy: -39.145
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -557.432480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.432480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.833834 (E_RNA)
where:
Base-Base interactions energy: -408.809
where: short stacking energy: -160.553
Base-Backbone interact. energy: -0.151
local terms energy: -148.873361
where:
bonds (distance) C4'-P energy: -24.456
bonds (distance) P-C4' energy: -28.131
flat angles C4'-P-C4' energy: -26.436
flat angles P-C4'-P energy: -21.478
tors. eta vs tors. theta energy: -48.372
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: 10
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -505.192731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.192731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.307997 (E_RNA)
where:
Base-Base interactions energy: -373.007
where: short stacking energy: -144.634
Base-Backbone interact. energy: 0.748
local terms energy: -137.338555
where:
bonds (distance) C4'-P energy: -23.764
bonds (distance) P-C4' energy: -27.312
flat angles C4'-P-C4' energy: -27.182
flat angles P-C4'-P energy: -22.493
tors. eta vs tors. theta energy: -36.589
Dist. restrs. and SS energy: 2.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.290 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -515.602955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.602955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.126706 (E_RNA)
where:
Base-Base interactions energy: -372.323
where: short stacking energy: -138.231
Base-Backbone interact. energy: -1.677
local terms energy: -142.126268
where:
bonds (distance) C4'-P energy: -27.848
bonds (distance) P-C4' energy: -28.930
flat angles C4'-P-C4' energy: -31.078
flat angles P-C4'-P energy: -15.392
tors. eta vs tors. theta energy: -38.878
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -485.873291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.873291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.333492 (E_RNA)
where:
Base-Base interactions energy: -356.948
where: short stacking energy: -122.049
Base-Backbone interact. energy: 1.109
local terms energy: -130.495226
where:
bonds (distance) C4'-P energy: -23.691
bonds (distance) P-C4' energy: -30.879
flat angles C4'-P-C4' energy: -20.865
flat angles P-C4'-P energy: -18.096
tors. eta vs tors. theta energy: -36.965
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -483.794143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.794143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.113184 (E_RNA)
where:
Base-Base interactions energy: -353.763
where: short stacking energy: -134.823
Base-Backbone interact. energy: 1.694
local terms energy: -133.044321
where:
bonds (distance) C4'-P energy: -22.643
bonds (distance) P-C4' energy: -30.508
flat angles C4'-P-C4' energy: -25.579
flat angles P-C4'-P energy: -18.335
tors. eta vs tors. theta energy: -35.980
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: 9, replica: 5
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -481.672074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.672074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.825012 (E_RNA)
where:
Base-Base interactions energy: -344.502
where: short stacking energy: -131.761
Base-Backbone interact. energy: 0.003
local terms energy: -138.326695
where:
bonds (distance) C4'-P energy: -24.224
bonds (distance) P-C4' energy: -28.526
flat angles C4'-P-C4' energy: -26.530
flat angles P-C4'-P energy: -23.443
tors. eta vs tors. theta energy: -35.605
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -472.402843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.402843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.337926 (E_RNA)
where:
Base-Base interactions energy: -360.081
where: short stacking energy: -137.464
Base-Backbone interact. energy: 6.125
local terms energy: -119.381849
where:
bonds (distance) C4'-P energy: -18.935
bonds (distance) P-C4' energy: -18.981
flat angles C4'-P-C4' energy: -26.341
flat angles P-C4'-P energy: -17.167
tors. eta vs tors. theta energy: -37.959
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -580.714017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.714017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.038942 (E_RNA)
where:
Base-Base interactions energy: -418.404
where: short stacking energy: -165.263
Base-Backbone interact. energy: -0.939
local terms energy: -161.696247
where:
bonds (distance) C4'-P energy: -29.759
bonds (distance) P-C4' energy: -28.241
flat angles C4'-P-C4' energy: -28.878
flat angles P-C4'-P energy: -26.306
tors. eta vs tors. theta energy: -48.512
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: 8
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -565.712550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.712550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.296063 (E_RNA)
where:
Base-Base interactions energy: -410.976
where: short stacking energy: -159.977
Base-Backbone interact. energy: 0.191
local terms energy: -155.510378
where:
bonds (distance) C4'-P energy: -25.336
bonds (distance) P-C4' energy: -31.118
flat angles C4'-P-C4' energy: -35.687
flat angles P-C4'-P energy: -19.549
tors. eta vs tors. theta energy: -43.821
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -569.235859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.235859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.435076 (E_RNA)
where:
Base-Base interactions energy: -414.062
where: short stacking energy: -168.718
Base-Backbone interact. energy: -0.122
local terms energy: -155.251312
where:
bonds (distance) C4'-P energy: -26.016
bonds (distance) P-C4' energy: -27.158
flat angles C4'-P-C4' energy: -30.627
flat angles P-C4'-P energy: -23.574
tors. eta vs tors. theta energy: -47.875
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: 4, replica: 2
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -530.694993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.694993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.263205 (E_RNA)
where:
Base-Base interactions energy: -388.936
where: short stacking energy: -148.684
Base-Backbone interact. energy: 2.908
local terms energy: -145.716057
where:
bonds (distance) C4'-P energy: -24.265
bonds (distance) P-C4' energy: -30.172
flat angles C4'-P-C4' energy: -30.222
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -39.781
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -537.405576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.405576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.759868 (E_RNA)
where:
Base-Base interactions energy: -388.585
where: short stacking energy: -153.964
Base-Backbone interact. energy: 2.577
local terms energy: -151.752142
where:
bonds (distance) C4'-P energy: -28.248
bonds (distance) P-C4' energy: -32.540
flat angles C4'-P-C4' energy: -27.544
flat angles P-C4'-P energy: -21.139
tors. eta vs tors. theta energy: -42.280
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -514.125817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.125817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.637817 (E_RNA)
where:
Base-Base interactions energy: -382.559
where: short stacking energy: -145.579
Base-Backbone interact. energy: 0.710
local terms energy: -132.788785
where:
bonds (distance) C4'-P energy: -20.434
bonds (distance) P-C4' energy: -22.299
flat angles C4'-P-C4' energy: -30.589
flat angles P-C4'-P energy: -24.180
tors. eta vs tors. theta energy: -35.287
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: 4
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -494.436123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.436123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.748372 (E_RNA)
where:
Base-Base interactions energy: -371.631
where: short stacking energy: -135.013
Base-Backbone interact. energy: 4.003
local terms energy: -127.120767
where:
bonds (distance) C4'-P energy: -24.312
bonds (distance) P-C4' energy: -21.323
flat angles C4'-P-C4' energy: -28.741
flat angles P-C4'-P energy: -17.847
tors. eta vs tors. theta energy: -34.898
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: 1
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -481.524172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.524172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.536330 (E_RNA)
where:
Base-Base interactions energy: -359.088
where: short stacking energy: -131.293
Base-Backbone interact. energy: 0.510
local terms energy: -127.659069
where:
bonds (distance) C4'-P energy: -22.443
bonds (distance) P-C4' energy: -29.484
flat angles C4'-P-C4' energy: -25.649
flat angles P-C4'-P energy: -15.780
tors. eta vs tors. theta energy: -34.302
Dist. restrs. and SS energy: 4.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -475.384824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.384824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.930472 (E_RNA)
where:
Base-Base interactions energy: -349.446
where: short stacking energy: -120.424
Base-Backbone interact. energy: 0.473
local terms energy: -126.957993
where:
bonds (distance) C4'-P energy: -21.237
bonds (distance) P-C4' energy: -19.610
flat angles C4'-P-C4' energy: -33.285
flat angles P-C4'-P energy: -23.006
tors. eta vs tors. theta energy: -29.820
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -464.617073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.617073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.525210 (E_RNA)
where:
Base-Base interactions energy: -350.383
where: short stacking energy: -129.136
Base-Backbone interact. energy: -0.113
local terms energy: -115.029299
where:
bonds (distance) C4'-P energy: -21.249
bonds (distance) P-C4' energy: -17.745
flat angles C4'-P-C4' energy: -24.193
flat angles P-C4'-P energy: -18.929
tors. eta vs tors. theta energy: -32.912
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -588.398841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.398841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.616682 (E_RNA)
where:
Base-Base interactions energy: -423.130
where: short stacking energy: -169.948
Base-Backbone interact. energy: -0.004
local terms energy: -165.483040
where:
bonds (distance) C4'-P energy: -26.895
bonds (distance) P-C4' energy: -33.070
flat angles C4'-P-C4' energy: -33.440
flat angles P-C4'-P energy: -23.736
tors. eta vs tors. theta energy: -48.343
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: 8
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -579.771380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.771380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.809167 (E_RNA)
where:
Base-Base interactions energy: -424.440
where: short stacking energy: -165.738
Base-Backbone interact. energy: -0.007
local terms energy: -155.362252
where:
bonds (distance) C4'-P energy: -23.788
bonds (distance) P-C4' energy: -28.788
flat angles C4'-P-C4' energy: -32.310
flat angles P-C4'-P energy: -24.272
tors. eta vs tors. theta energy: -46.204
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: 3
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -574.772111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.772111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.023458 (E_RNA)
where:
Base-Base interactions energy: -421.664
where: short stacking energy: -167.226
Base-Backbone interact. energy: -0.001
local terms energy: -153.889290
where:
bonds (distance) C4'-P energy: -25.195
bonds (distance) P-C4' energy: -28.072
flat angles C4'-P-C4' energy: -27.900
flat angles P-C4'-P energy: -25.144
tors. eta vs tors. theta energy: -47.577
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -533.056654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.056654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.368162 (E_RNA)
where:
Base-Base interactions energy: -388.917
where: short stacking energy: -149.526
Base-Backbone interact. energy: 0.364
local terms energy: -144.814990
where:
bonds (distance) C4'-P energy: -24.505
bonds (distance) P-C4' energy: -23.198
flat angles C4'-P-C4' energy: -33.908
flat angles P-C4'-P energy: -24.163
tors. eta vs tors. theta energy: -39.041
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: 133
Temperature: 1.100000
Total energy: -530.319875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.319875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.594783 (E_RNA)
where:
Base-Base interactions energy: -383.579
where: short stacking energy: -147.894
Base-Backbone interact. energy: 0.061
local terms energy: -148.077055
where:
bonds (distance) C4'-P energy: -22.742
bonds (distance) P-C4' energy: -31.213
flat angles C4'-P-C4' energy: -33.444
flat angles P-C4'-P energy: -19.356
tors. eta vs tors. theta energy: -41.322
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -524.975773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.975773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.385814 (E_RNA)
where:
Base-Base interactions energy: -400.331
where: short stacking energy: -141.672
Base-Backbone interact. energy: 0.078
local terms energy: -125.133150
where:
bonds (distance) C4'-P energy: -18.283
bonds (distance) P-C4' energy: -17.954
flat angles C4'-P-C4' energy: -29.544
flat angles P-C4'-P energy: -22.458
tors. eta vs tors. theta energy: -36.895
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: 10
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -507.500546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.500546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.178703 (E_RNA)
where:
Base-Base interactions energy: -371.672
where: short stacking energy: -148.428
Base-Backbone interact. energy: -1.106
local terms energy: -136.605593
where:
bonds (distance) C4'-P energy: -22.298
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -27.435
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -35.569
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -483.696427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.696427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.021387 (E_RNA)
where:
Base-Base interactions energy: -353.146
where: short stacking energy: -132.518
Base-Backbone interact. energy: 1.733
local terms energy: -135.608463
where:
bonds (distance) C4'-P energy: -25.634
bonds (distance) P-C4' energy: -28.625
flat angles C4'-P-C4' energy: -24.910
flat angles P-C4'-P energy: -19.453
tors. eta vs tors. theta energy: -36.986
Dist. restrs. and SS energy: 3.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -482.338839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.338839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.475910 (E_RNA)
where:
Base-Base interactions energy: -352.539
where: short stacking energy: -126.796
Base-Backbone interact. energy: -1.494
local terms energy: -132.648036
where:
bonds (distance) C4'-P energy: -25.107
bonds (distance) P-C4' energy: -18.748
flat angles C4'-P-C4' energy: -30.484
flat angles P-C4'-P energy: -21.350
tors. eta vs tors. theta energy: -36.960
Dist. restrs. and SS energy: 3.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -454.186107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.186107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.487677 (E_RNA)
where:
Base-Base interactions energy: -332.543
where: short stacking energy: -127.883
Base-Backbone interact. energy: 0.471
local terms energy: -128.415990
where:
bonds (distance) C4'-P energy: -24.590
bonds (distance) P-C4' energy: -20.960
flat angles C4'-P-C4' energy: -30.600
flat angles P-C4'-P energy: -21.053
tors. eta vs tors. theta energy: -31.213
Dist. restrs. and SS energy: 6.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -582.518776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.518776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.714146 (E_RNA)
where:
Base-Base interactions energy: -417.316
where: short stacking energy: -166.716
Base-Backbone interact. energy: -0.052
local terms energy: -165.346738
where:
bonds (distance) C4'-P energy: -23.438
bonds (distance) P-C4' energy: -30.346
flat angles C4'-P-C4' energy: -35.531
flat angles P-C4'-P energy: -27.960
tors. eta vs tors. theta energy: -48.071
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -593.359713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.359713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.485438 (E_RNA)
where:
Base-Base interactions energy: -427.153
where: short stacking energy: -170.107
Base-Backbone interact. energy: -0.279
local terms energy: -166.053320
where:
bonds (distance) C4'-P energy: -29.046
bonds (distance) P-C4' energy: -28.425
flat angles C4'-P-C4' energy: -31.402
flat angles P-C4'-P energy: -27.216
tors. eta vs tors. theta energy: -49.964
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: 6
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -547.645922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.645922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.023862 (E_RNA)
where:
Base-Base interactions energy: -408.861
where: short stacking energy: -155.289
Base-Backbone interact. energy: -1.305
local terms energy: -137.858691
where:
bonds (distance) C4'-P energy: -25.795
bonds (distance) P-C4' energy: -22.707
flat angles C4'-P-C4' energy: -32.164
flat angles P-C4'-P energy: -18.926
tors. eta vs tors. theta energy: -38.266
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: 3
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -559.698393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.698393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.189028 (E_RNA)
where:
Base-Base interactions energy: -406.582
where: short stacking energy: -161.335
Base-Backbone interact. energy: -0.292
local terms energy: -153.314502
where:
bonds (distance) C4'-P energy: -24.428
bonds (distance) P-C4' energy: -25.800
flat angles C4'-P-C4' energy: -31.451
flat angles P-C4'-P energy: -23.871
tors. eta vs tors. theta energy: -47.765
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -521.317273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.317273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.790981 (E_RNA)
where:
Base-Base interactions energy: -387.686
where: short stacking energy: -143.079
Base-Backbone interact. energy: 1.265
local terms energy: -135.369302
where:
bonds (distance) C4'-P energy: -28.683
bonds (distance) P-C4' energy: -19.133
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -21.916
tors. eta vs tors. theta energy: -33.790
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: 6, replica: 2
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -524.093470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.093470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.207129 (E_RNA)
where:
Base-Base interactions energy: -380.382
where: short stacking energy: -147.953
Base-Backbone interact. energy: -1.445
local terms energy: -143.379586
where:
bonds (distance) C4'-P energy: -22.402
bonds (distance) P-C4' energy: -27.367
flat angles C4'-P-C4' energy: -32.190
flat angles P-C4'-P energy: -18.614
tors. eta vs tors. theta energy: -42.806
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -506.468025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.468025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.445202 (E_RNA)
where:
Base-Base interactions energy: -381.955
where: short stacking energy: -146.100
Base-Backbone interact. energy: 2.428
local terms energy: -127.917943
where:
bonds (distance) C4'-P energy: -22.405
bonds (distance) P-C4' energy: -25.136
flat angles C4'-P-C4' energy: -29.053
flat angles P-C4'-P energy: -16.790
tors. eta vs tors. theta energy: -34.533
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -497.024661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.024661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.841287 (E_RNA)
where:
Base-Base interactions energy: -354.865
where: short stacking energy: -130.934
Base-Backbone interact. energy: 0.953
local terms energy: -143.929805
where:
bonds (distance) C4'-P energy: -26.360
bonds (distance) P-C4' energy: -27.681
flat angles C4'-P-C4' energy: -30.230
flat angles P-C4'-P energy: -22.340
tors. eta vs tors. theta energy: -37.319
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -468.515263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.515263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.563395 (E_RNA)
where:
Base-Base interactions energy: -343.889
where: short stacking energy: -128.350
Base-Backbone interact. energy: 1.505
local terms energy: -128.179965
where:
bonds (distance) C4'-P energy: -24.157
bonds (distance) P-C4' energy: -21.929
flat angles C4'-P-C4' energy: -26.785
flat angles P-C4'-P energy: -23.781
tors. eta vs tors. theta energy: -31.528
Dist. restrs. and SS energy: 2.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -480.484801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.484801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.410501 (E_RNA)
where:
Base-Base interactions energy: -353.726
where: short stacking energy: -134.623
Base-Backbone interact. energy: 3.207
local terms energy: -131.027541
where:
bonds (distance) C4'-P energy: -22.316
bonds (distance) P-C4' energy: -24.098
flat angles C4'-P-C4' energy: -26.604
flat angles P-C4'-P energy: -18.560
tors. eta vs tors. theta energy: -39.449
Dist. restrs. and SS energy: 0.926 (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: 8
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -584.743052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.743052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.895044 (E_RNA)
where:
Base-Base interactions energy: -426.127
where: short stacking energy: -171.117
Base-Backbone interact. energy: -0.085
local terms energy: -158.683057
where:
bonds (distance) C4'-P energy: -15.649
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -35.350
flat angles P-C4'-P energy: -25.505
tors. eta vs tors. theta energy: -50.817
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: 7
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -583.634587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.634587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.911752 (E_RNA)
where:
Base-Base interactions energy: -416.579
where: short stacking energy: -165.231
Base-Backbone interact. energy: -0.001
local terms energy: -167.331316
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -31.879
flat angles C4'-P-C4' energy: -32.408
flat angles P-C4'-P energy: -24.615
tors. eta vs tors. theta energy: -50.729
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -542.703166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.703166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.671580 (E_RNA)
where:
Base-Base interactions energy: -401.121
where: short stacking energy: -146.810
Base-Backbone interact. energy: -0.350
local terms energy: -142.200765
where:
bonds (distance) C4'-P energy: -24.498
bonds (distance) P-C4' energy: -27.462
flat angles C4'-P-C4' energy: -32.417
flat angles P-C4'-P energy: -19.306
tors. eta vs tors. theta energy: -38.518
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: 4, replica: 3
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -567.784334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.784334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.945443 (E_RNA)
where:
Base-Base interactions energy: -411.319
where: short stacking energy: -157.396
Base-Backbone interact. energy: -0.001
local terms energy: -156.625629
where:
bonds (distance) C4'-P energy: -22.148
bonds (distance) P-C4' energy: -27.701
flat angles C4'-P-C4' energy: -32.290
flat angles P-C4'-P energy: -25.825
tors. eta vs tors. theta energy: -48.661
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: 4
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -522.302897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.302897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.556297 (E_RNA)
where:
Base-Base interactions energy: -383.715
where: short stacking energy: -146.278
Base-Backbone interact. energy: 1.278
local terms energy: -140.119338
where:
bonds (distance) C4'-P energy: -28.101
bonds (distance) P-C4' energy: -25.477
flat angles C4'-P-C4' energy: -27.995
flat angles P-C4'-P energy: -21.073
tors. eta vs tors. theta energy: -37.473
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: 10
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -529.011889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.011889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.525513 (E_RNA)
where:
Base-Base interactions energy: -383.819
where: short stacking energy: -142.684
Base-Backbone interact. energy: 0.666
local terms energy: -146.373097
where:
bonds (distance) C4'-P energy: -23.760
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -33.441
flat angles P-C4'-P energy: -24.780
tors. eta vs tors. theta energy: -35.997
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: 7, replica: 2
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -509.110799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.110799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.000433 (E_RNA)
where:
Base-Base interactions energy: -374.384
where: short stacking energy: -148.127
Base-Backbone interact. energy: 0.248
local terms energy: -136.864094
where:
bonds (distance) C4'-P energy: -26.765
bonds (distance) P-C4' energy: -26.469
flat angles C4'-P-C4' energy: -27.002
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -34.509
Dist. restrs. and SS energy: 1.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -459.360668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.360668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.023550 (E_RNA)
where:
Base-Base interactions energy: -341.323
where: short stacking energy: -122.061
Base-Backbone interact. energy: 0.224
local terms energy: -118.924812
where:
bonds (distance) C4'-P energy: -18.279
bonds (distance) P-C4' energy: -26.455
flat angles C4'-P-C4' energy: -26.441
flat angles P-C4'-P energy: -17.773
tors. eta vs tors. theta energy: -29.978
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -470.892371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.892371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.706139 (E_RNA)
where:
Base-Base interactions energy: -344.788
where: short stacking energy: -124.907
Base-Backbone interact. energy: -0.676
local terms energy: -129.242190
where:
bonds (distance) C4'-P energy: -20.754
bonds (distance) P-C4' energy: -22.965
flat angles C4'-P-C4' energy: -31.989
flat angles P-C4'-P energy: -20.280
tors. eta vs tors. theta energy: -33.254
Dist. restrs. and SS energy: 3.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -443.814631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.814631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.456780 (E_RNA)
where:
Base-Base interactions energy: -336.701
where: short stacking energy: -127.213
Base-Backbone interact. energy: 0.860
local terms energy: -114.191328
where:
bonds (distance) C4'-P energy: -18.252
bonds (distance) P-C4' energy: -16.731
flat angles C4'-P-C4' energy: -27.370
flat angles P-C4'-P energy: -17.530
tors. eta vs tors. theta energy: -34.309
Dist. restrs. and SS energy: 4.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -590.154566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.154566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.291821 (E_RNA)
where:
Base-Base interactions energy: -424.114
where: short stacking energy: -174.112
Base-Backbone interact. energy: -0.315
local terms energy: -165.862864
where:
bonds (distance) C4'-P energy: -25.230
bonds (distance) P-C4' energy: -29.290
flat angles C4'-P-C4' energy: -34.266
flat angles P-C4'-P energy: -26.590
tors. eta vs tors. theta energy: -50.487
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: 8
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -584.643558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.643558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.847466 (E_RNA)
where:
Base-Base interactions energy: -417.517
where: short stacking energy: -154.018
Base-Backbone interact. energy: -0.163
local terms energy: -167.166973
where:
bonds (distance) C4'-P energy: -32.605
bonds (distance) P-C4' energy: -28.897
flat angles C4'-P-C4' energy: -29.378
flat angles P-C4'-P energy: -27.649
tors. eta vs tors. theta energy: -48.638
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: 3
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -563.567850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.567850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.810760 (E_RNA)
where:
Base-Base interactions energy: -405.179
where: short stacking energy: -158.681
Base-Backbone interact. energy: -0.001
local terms energy: -158.631603
where:
bonds (distance) C4'-P energy: -27.282
bonds (distance) P-C4' energy: -26.472
flat angles C4'-P-C4' energy: -30.803
flat angles P-C4'-P energy: -25.534
tors. eta vs tors. theta energy: -48.542
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: 6
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -535.715491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.715491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.808733 (E_RNA)
where:
Base-Base interactions energy: -385.872
where: short stacking energy: -142.720
Base-Backbone interact. energy: -0.922
local terms energy: -149.014978
where:
bonds (distance) C4'-P energy: -28.603
bonds (distance) P-C4' energy: -29.799
flat angles C4'-P-C4' energy: -26.279
flat angles P-C4'-P energy: -24.894
tors. eta vs tors. theta energy: -39.440
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: 136
Temperature: 1.100000
Total energy: -510.029474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.029474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.191538 (E_RNA)
where:
Base-Base interactions energy: -371.475
where: short stacking energy: -138.468
Base-Backbone interact. energy: -2.175
local terms energy: -138.541816
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -26.410
flat angles C4'-P-C4' energy: -28.137
flat angles P-C4'-P energy: -21.281
tors. eta vs tors. theta energy: -34.538
Dist. restrs. and SS energy: 2.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -514.024650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.024650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.594544 (E_RNA)
where:
Base-Base interactions energy: -381.937
where: short stacking energy: -147.867
Base-Backbone interact. energy: -0.660
local terms energy: -131.998215
where:
bonds (distance) C4'-P energy: -21.035
bonds (distance) P-C4' energy: -22.499
flat angles C4'-P-C4' energy: -32.419
flat angles P-C4'-P energy: -18.209
tors. eta vs tors. theta energy: -37.836
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -509.273563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.273563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.753737 (E_RNA)
where:
Base-Base interactions energy: -372.326
where: short stacking energy: -139.707
Base-Backbone interact. energy: 0.537
local terms energy: -137.964752
where:
bonds (distance) C4'-P energy: -22.098
bonds (distance) P-C4' energy: -28.026
flat angles C4'-P-C4' energy: -30.834
flat angles P-C4'-P energy: -21.670
tors. eta vs tors. theta energy: -35.337
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: 5
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -497.348676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.348676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.141453 (E_RNA)
where:
Base-Base interactions energy: -379.654
where: short stacking energy: -142.804
Base-Backbone interact. energy: 1.933
local terms energy: -120.420769
where:
bonds (distance) C4'-P energy: -15.369
bonds (distance) P-C4' energy: -25.495
flat angles C4'-P-C4' energy: -24.790
flat angles P-C4'-P energy: -18.112
tors. eta vs tors. theta energy: -36.655
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: 9, replica: 1
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -458.937732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.937732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.608303 (E_RNA)
where:
Base-Base interactions energy: -338.881
where: short stacking energy: -121.987
Base-Backbone interact. energy: -1.143
local terms energy: -121.887974
where:
bonds (distance) C4'-P energy: -22.991
bonds (distance) P-C4' energy: -26.845
flat angles C4'-P-C4' energy: -23.898
flat angles P-C4'-P energy: -18.406
tors. eta vs tors. theta energy: -29.749
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -455.045778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.045778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.751219 (E_RNA)
where:
Base-Base interactions energy: -343.366
where: short stacking energy: -128.502
Base-Backbone interact. energy: 3.190
local terms energy: -115.575279
where:
bonds (distance) C4'-P energy: -19.001
bonds (distance) P-C4' energy: -24.211
flat angles C4'-P-C4' energy: -26.498
flat angles P-C4'-P energy: -13.767
tors. eta vs tors. theta energy: -32.099
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -590.245790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.245790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.672312 (E_RNA)
where:
Base-Base interactions energy: -426.215
where: short stacking energy: -169.842
Base-Backbone interact. energy: -0.201
local terms energy: -164.563742
where:
bonds (distance) C4'-P energy: -26.408
bonds (distance) P-C4' energy: -31.802
flat angles C4'-P-C4' energy: -31.417
flat angles P-C4'-P energy: -25.759
tors. eta vs tors. theta energy: -49.179
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -563.118916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.118916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.455874 (E_RNA)
where:
Base-Base interactions energy: -414.790
where: short stacking energy: -159.525
Base-Backbone interact. energy: -0.004
local terms energy: -148.662448
where:
bonds (distance) C4'-P energy: -21.249
bonds (distance) P-C4' energy: -25.444
flat angles C4'-P-C4' energy: -30.907
flat angles P-C4'-P energy: -23.564
tors. eta vs tors. theta energy: -47.500
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -568.475634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.475634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.665497 (E_RNA)
where:
Base-Base interactions energy: -416.469
where: short stacking energy: -160.947
Base-Backbone interact. energy: -0.000
local terms energy: -152.196168
where:
bonds (distance) C4'-P energy: -18.149
bonds (distance) P-C4' energy: -30.269
flat angles C4'-P-C4' energy: -30.415
flat angles P-C4'-P energy: -26.124
tors. eta vs tors. theta energy: -47.239
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: 10
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -524.270909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.270909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.609192 (E_RNA)
where:
Base-Base interactions energy: -384.414
where: short stacking energy: -152.186
Base-Backbone interact. energy: 0.721
local terms energy: -140.916976
where:
bonds (distance) C4'-P energy: -27.182
bonds (distance) P-C4' energy: -23.413
flat angles C4'-P-C4' energy: -30.532
flat angles P-C4'-P energy: -21.925
tors. eta vs tors. theta energy: -37.865
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -527.731002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.731002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.314526 (E_RNA)
where:
Base-Base interactions energy: -380.492
where: short stacking energy: -149.247
Base-Backbone interact. energy: 0.114
local terms energy: -147.936971
where:
bonds (distance) C4'-P energy: -24.139
bonds (distance) P-C4' energy: -29.797
flat angles C4'-P-C4' energy: -33.388
flat angles P-C4'-P energy: -22.211
tors. eta vs tors. theta energy: -38.401
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: 4
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -520.445648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.445648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.873969 (E_RNA)
where:
Base-Base interactions energy: -373.927
where: short stacking energy: -138.101
Base-Backbone interact. energy: -0.558
local terms energy: -146.388716
where:
bonds (distance) C4'-P energy: -33.662
bonds (distance) P-C4' energy: -25.306
flat angles C4'-P-C4' energy: -29.772
flat angles P-C4'-P energy: -22.484
tors. eta vs tors. theta energy: -35.165
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -516.876881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.876881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.096517 (E_RNA)
where:
Base-Base interactions energy: -373.222
where: short stacking energy: -143.059
Base-Backbone interact. energy: -0.531
local terms energy: -143.344032
where:
bonds (distance) C4'-P energy: -23.828
bonds (distance) P-C4' energy: -24.564
flat angles C4'-P-C4' energy: -29.441
flat angles P-C4'-P energy: -26.538
tors. eta vs tors. theta energy: -38.973
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -473.598878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.598878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.652050 (E_RNA)
where:
Base-Base interactions energy: -336.153
where: short stacking energy: -118.137
Base-Backbone interact. energy: -0.087
local terms energy: -141.412009
where:
bonds (distance) C4'-P energy: -20.476
bonds (distance) P-C4' energy: -32.159
flat angles C4'-P-C4' energy: -31.378
flat angles P-C4'-P energy: -24.519
tors. eta vs tors. theta energy: -32.880
Dist. restrs. and SS energy: 4.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -449.178346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.178346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.108547 (E_RNA)
where:
Base-Base interactions energy: -320.258
where: short stacking energy: -115.201
Base-Backbone interact. energy: 0.417
local terms energy: -132.116492
where:
bonds (distance) C4'-P energy: -22.648
bonds (distance) P-C4' energy: -29.965
flat angles C4'-P-C4' energy: -30.457
flat angles P-C4'-P energy: -19.042
tors. eta vs tors. theta energy: -30.004
Dist. restrs. and SS energy: 1.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -470.515168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.515168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.674549 (E_RNA)
where:
Base-Base interactions energy: -343.351
where: short stacking energy: -127.391
Base-Backbone interact. energy: 0.170
local terms energy: -128.493085
where:
bonds (distance) C4'-P energy: -21.026
bonds (distance) P-C4' energy: -25.900
flat angles C4'-P-C4' energy: -28.932
flat angles P-C4'-P energy: -19.552
tors. eta vs tors. theta energy: -33.084
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -585.999751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.999751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.532222 (E_RNA)
where:
Base-Base interactions energy: -424.021
where: short stacking energy: -171.543
Base-Backbone interact. energy: -0.122
local terms energy: -162.724266
where:
bonds (distance) C4'-P energy: -31.242
bonds (distance) P-C4' energy: -24.290
flat angles C4'-P-C4' energy: -30.797
flat angles P-C4'-P energy: -25.764
tors. eta vs tors. theta energy: -50.632
Dist. restrs. and SS energy: 0.532 (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: 3
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -567.498837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.498837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.890713 (E_RNA)
where:
Base-Base interactions energy: -414.651
where: short stacking energy: -160.836
Base-Backbone interact. energy: -0.012
local terms energy: -153.227937
where:
bonds (distance) C4'-P energy: -24.327
bonds (distance) P-C4' energy: -25.807
flat angles C4'-P-C4' energy: -29.873
flat angles P-C4'-P energy: -26.827
tors. eta vs tors. theta energy: -46.393
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -579.266966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.266966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.438764 (E_RNA)
where:
Base-Base interactions energy: -412.066
where: short stacking energy: -163.753
Base-Backbone interact. energy: -0.004
local terms energy: -167.368927
where:
bonds (distance) C4'-P energy: -27.434
bonds (distance) P-C4' energy: -30.651
flat angles C4'-P-C4' energy: -34.581
flat angles P-C4'-P energy: -27.417
tors. eta vs tors. theta energy: -47.285
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -523.994840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.994840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.166591 (E_RNA)
where:
Base-Base interactions energy: -390.331
where: short stacking energy: -143.809
Base-Backbone interact. energy: 2.315
local terms energy: -136.150582
where:
bonds (distance) C4'-P energy: -22.902
bonds (distance) P-C4' energy: -23.431
flat angles C4'-P-C4' energy: -31.274
flat angles P-C4'-P energy: -21.576
tors. eta vs tors. theta energy: -36.967
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -531.477250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.477250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.320055 (E_RNA)
where:
Base-Base interactions energy: -387.957
where: short stacking energy: -146.210
Base-Backbone interact. energy: -0.582
local terms energy: -143.781230
where:
bonds (distance) C4'-P energy: -24.488
bonds (distance) P-C4' energy: -26.412
flat angles C4'-P-C4' energy: -34.456
flat angles P-C4'-P energy: -19.478
tors. eta vs tors. theta energy: -38.948
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -513.055704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.055704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.384245 (E_RNA)
where:
Base-Base interactions energy: -387.218
where: short stacking energy: -143.502
Base-Backbone interact. energy: 0.005
local terms energy: -126.170392
where:
bonds (distance) C4'-P energy: -21.713
bonds (distance) P-C4' energy: -18.244
flat angles C4'-P-C4' energy: -27.773
flat angles P-C4'-P energy: -21.354
tors. eta vs tors. theta energy: -37.087
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -500.267441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.267441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.428059 (E_RNA)
where:
Base-Base interactions energy: -371.502
where: short stacking energy: -136.276
Base-Backbone interact. energy: -0.552
local terms energy: -131.373819
where:
bonds (distance) C4'-P energy: -24.733
bonds (distance) P-C4' energy: -24.741
flat angles C4'-P-C4' energy: -25.588
flat angles P-C4'-P energy: -17.000
tors. eta vs tors. theta energy: -39.311
Dist. restrs. and SS energy: 3.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -480.717836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.717836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.058578 (E_RNA)
where:
Base-Base interactions energy: -359.617
where: short stacking energy: -140.896
Base-Backbone interact. energy: -1.150
local terms energy: -120.291728
where:
bonds (distance) C4'-P energy: -25.212
bonds (distance) P-C4' energy: -23.146
flat angles C4'-P-C4' energy: -28.435
flat angles P-C4'-P energy: -9.955
tors. eta vs tors. theta energy: -33.544
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: 9
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -487.656176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.656176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.086294 (E_RNA)
where:
Base-Base interactions energy: -350.787
where: short stacking energy: -135.644
Base-Backbone interact. energy: -0.562
local terms energy: -139.737010
where:
bonds (distance) C4'-P energy: -26.719
bonds (distance) P-C4' energy: -24.095
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -19.621
tors. eta vs tors. theta energy: -39.725
Dist. restrs. and SS energy: 3.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -439.340616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.340616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.353990 (E_RNA)
where:
Base-Base interactions energy: -335.387
where: short stacking energy: -118.697
Base-Backbone interact. energy: -0.634
local terms energy: -107.366693
where:
bonds (distance) C4'-P energy: -9.327
bonds (distance) P-C4' energy: -22.910
flat angles C4'-P-C4' energy: -25.130
flat angles P-C4'-P energy: -18.056
tors. eta vs tors. theta energy: -31.944
Dist. restrs. and SS energy: 4.013 (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: 7
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -586.418574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.418574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.684232 (E_RNA)
where:
Base-Base interactions energy: -420.658
where: short stacking energy: -167.610
Base-Backbone interact. energy: -0.011
local terms energy: -166.015133
where:
bonds (distance) C4'-P energy: -31.137
bonds (distance) P-C4' energy: -27.250
flat angles C4'-P-C4' energy: -34.655
flat angles P-C4'-P energy: -23.791
tors. eta vs tors. theta energy: -49.182
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -581.552174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.552174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.632287 (E_RNA)
where:
Base-Base interactions energy: -415.419
where: short stacking energy: -163.667
Base-Backbone interact. energy: -0.314
local terms energy: -165.899556
where:
bonds (distance) C4'-P energy: -27.163
bonds (distance) P-C4' energy: -31.291
flat angles C4'-P-C4' energy: -32.385
flat angles P-C4'-P energy: -24.310
tors. eta vs tors. theta energy: -50.751
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: 3
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -565.739480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.739480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.937457 (E_RNA)
where:
Base-Base interactions energy: -409.870
where: short stacking energy: -163.260
Base-Backbone interact. energy: -0.005
local terms energy: -156.062651
where:
bonds (distance) C4'-P energy: -25.691
bonds (distance) P-C4' energy: -31.050
flat angles C4'-P-C4' energy: -28.523
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -48.360
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -539.276504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.276504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.850519 (E_RNA)
where:
Base-Base interactions energy: -391.617
where: short stacking energy: -148.136
Base-Backbone interact. energy: 0.773
local terms energy: -149.006573
where:
bonds (distance) C4'-P energy: -24.005
bonds (distance) P-C4' energy: -28.726
flat angles C4'-P-C4' energy: -33.229
flat angles P-C4'-P energy: -22.933
tors. eta vs tors. theta energy: -40.114
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -528.190690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.190690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.568227 (E_RNA)
where:
Base-Base interactions energy: -381.377
where: short stacking energy: -146.488
Base-Backbone interact. energy: 0.264
local terms energy: -147.455659
where:
bonds (distance) C4'-P energy: -27.712
bonds (distance) P-C4' energy: -26.309
flat angles C4'-P-C4' energy: -31.897
flat angles P-C4'-P energy: -24.096
tors. eta vs tors. theta energy: -37.441
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -512.447615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.447615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.791510 (E_RNA)
where:
Base-Base interactions energy: -376.899
where: short stacking energy: -145.014
Base-Backbone interact. energy: -1.097
local terms energy: -134.794919
where:
bonds (distance) C4'-P energy: -24.561
bonds (distance) P-C4' energy: -26.628
flat angles C4'-P-C4' energy: -28.956
flat angles P-C4'-P energy: -15.813
tors. eta vs tors. theta energy: -38.836
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: 2
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -506.100136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.100136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.903131 (E_RNA)
where:
Base-Base interactions energy: -371.563
where: short stacking energy: -143.372
Base-Backbone interact. energy: -1.390
local terms energy: -135.950471
where:
bonds (distance) C4'-P energy: -21.505
bonds (distance) P-C4' energy: -23.505
flat angles C4'-P-C4' energy: -28.392
flat angles P-C4'-P energy: -19.985
tors. eta vs tors. theta energy: -42.562
Dist. restrs. and SS energy: 2.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -496.534838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.534838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.144263 (E_RNA)
where:
Base-Base interactions energy: -375.573
where: short stacking energy: -143.787
Base-Backbone interact. energy: 3.678
local terms energy: -125.248745
where:
bonds (distance) C4'-P energy: -22.069
bonds (distance) P-C4' energy: -25.513
flat angles C4'-P-C4' energy: -26.109
flat angles P-C4'-P energy: -16.880
tors. eta vs tors. theta energy: -34.677
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -481.291994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.291994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.141514 (E_RNA)
where:
Base-Base interactions energy: -366.249
where: short stacking energy: -136.324
Base-Backbone interact. energy: 1.729
local terms energy: -117.621375
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -18.578
flat angles C4'-P-C4' energy: -23.254
flat angles P-C4'-P energy: -14.705
tors. eta vs tors. theta energy: -35.774
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -461.281491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.281491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.608324 (E_RNA)
where:
Base-Base interactions energy: -343.971
where: short stacking energy: -116.872
Base-Backbone interact. energy: -0.704
local terms energy: -123.753360
where:
bonds (distance) C4'-P energy: -23.223
bonds (distance) P-C4' energy: -26.016
flat angles C4'-P-C4' energy: -22.501
flat angles P-C4'-P energy: -17.889
tors. eta vs tors. theta energy: -34.124
Dist. restrs. and SS energy: 6.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -583.719041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.719041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.776642 (E_RNA)
where:
Base-Base interactions energy: -427.228
where: short stacking energy: -166.950
Base-Backbone interact. energy: -0.025
local terms energy: -156.524007
where:
bonds (distance) C4'-P energy: -24.686
bonds (distance) P-C4' energy: -28.969
flat angles C4'-P-C4' energy: -33.213
flat angles P-C4'-P energy: -22.390
tors. eta vs tors. theta energy: -47.265
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -590.928354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.928354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.266278 (E_RNA)
where:
Base-Base interactions energy: -425.381
where: short stacking energy: -166.575
Base-Backbone interact. energy: -0.085
local terms energy: -165.800777
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -30.466
flat angles C4'-P-C4' energy: -31.534
flat angles P-C4'-P energy: -27.638
tors. eta vs tors. theta energy: -49.929
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: 6
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -540.313763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.313763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.794627 (E_RNA)
where:
Base-Base interactions energy: -389.353
where: short stacking energy: -144.693
Base-Backbone interact. energy: -0.652
local terms energy: -150.789486
where:
bonds (distance) C4'-P energy: -27.410
bonds (distance) P-C4' energy: -24.528
flat angles C4'-P-C4' energy: -33.039
flat angles P-C4'-P energy: -23.374
tors. eta vs tors. theta energy: -42.438
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: 3
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -559.519137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.519137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.056996 (E_RNA)
where:
Base-Base interactions energy: -404.937
where: short stacking energy: -156.525
Base-Backbone interact. energy: -0.009
local terms energy: -155.111155
where:
bonds (distance) C4'-P energy: -26.872
bonds (distance) P-C4' energy: -23.666
flat angles C4'-P-C4' energy: -31.503
flat angles P-C4'-P energy: -25.824
tors. eta vs tors. theta energy: -47.246
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -523.873713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.873713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.585336 (E_RNA)
where:
Base-Base interactions energy: -390.044
where: short stacking energy: -146.918
Base-Backbone interact. energy: 2.544
local terms energy: -137.085756
where:
bonds (distance) C4'-P energy: -24.870
bonds (distance) P-C4' energy: -26.824
flat angles C4'-P-C4' energy: -29.227
flat angles P-C4'-P energy: -20.786
tors. eta vs tors. theta energy: -35.379
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -508.564678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.564678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.191040 (E_RNA)
where:
Base-Base interactions energy: -380.323
where: short stacking energy: -146.238
Base-Backbone interact. energy: -0.894
local terms energy: -127.974194
where:
bonds (distance) C4'-P energy: -24.636
bonds (distance) P-C4' energy: -26.448
flat angles C4'-P-C4' energy: -24.937
flat angles P-C4'-P energy: -15.202
tors. eta vs tors. theta energy: -36.751
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: 7, replica: 2
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -504.809416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.809416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.119150 (E_RNA)
where:
Base-Base interactions energy: -366.952
where: short stacking energy: -138.732
Base-Backbone interact. energy: 0.976
local terms energy: -139.143559
where:
bonds (distance) C4'-P energy: -24.647
bonds (distance) P-C4' energy: -29.630
flat angles C4'-P-C4' energy: -26.835
flat angles P-C4'-P energy: -23.373
tors. eta vs tors. theta energy: -34.659
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -499.531634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.531634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.819754 (E_RNA)
where:
Base-Base interactions energy: -381.395
where: short stacking energy: -135.935
Base-Backbone interact. energy: 3.813
local terms energy: -122.237101
where:
bonds (distance) C4'-P energy: -18.138
bonds (distance) P-C4' energy: -23.435
flat angles C4'-P-C4' energy: -28.590
flat angles P-C4'-P energy: -21.272
tors. eta vs tors. theta energy: -30.803
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: 9
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -467.146459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.146459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.503507 (E_RNA)
where:
Base-Base interactions energy: -346.370
where: short stacking energy: -131.120
Base-Backbone interact. energy: -0.611
local terms energy: -122.522111
where:
bonds (distance) C4'-P energy: -19.233
bonds (distance) P-C4' energy: -25.655
flat angles C4'-P-C4' energy: -28.971
flat angles P-C4'-P energy: -16.038
tors. eta vs tors. theta energy: -32.626
Dist. restrs. and SS energy: 2.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -455.618182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.618182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.076195 (E_RNA)
where:
Base-Base interactions energy: -346.640
where: short stacking energy: -127.020
Base-Backbone interact. energy: -1.554
local terms energy: -108.169015
where:
bonds (distance) C4'-P energy: -22.612
bonds (distance) P-C4' energy: -8.595
flat angles C4'-P-C4' energy: -28.352
flat angles P-C4'-P energy: -13.438
tors. eta vs tors. theta energy: -35.172
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -586.887489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.887489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.950576 (E_RNA)
where:
Base-Base interactions energy: -422.408
where: short stacking energy: -162.680
Base-Backbone interact. energy: -0.084
local terms energy: -164.459467
where:
bonds (distance) C4'-P energy: -26.325
bonds (distance) P-C4' energy: -26.389
flat angles C4'-P-C4' energy: -36.055
flat angles P-C4'-P energy: -24.455
tors. eta vs tors. theta energy: -51.236
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: 7
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -579.673369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.673369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.835944 (E_RNA)
where:
Base-Base interactions energy: -415.773
where: short stacking energy: -163.857
Base-Backbone interact. energy: 1.522
local terms energy: -165.585095
where:
bonds (distance) C4'-P energy: -29.817
bonds (distance) P-C4' energy: -26.611
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -27.117
tors. eta vs tors. theta energy: -50.296
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -544.591762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.591762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.876002 (E_RNA)
where:
Base-Base interactions energy: -400.138
where: short stacking energy: -154.935
Base-Backbone interact. energy: -1.492
local terms energy: -143.469012
where:
bonds (distance) C4'-P energy: -21.384
bonds (distance) P-C4' energy: -29.727
flat angles C4'-P-C4' energy: -32.642
flat angles P-C4'-P energy: -20.228
tors. eta vs tors. theta energy: -39.488
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -561.747081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.747081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.034689 (E_RNA)
where:
Base-Base interactions energy: -421.298
where: short stacking energy: -165.879
Base-Backbone interact. energy: -0.002
local terms energy: -140.734384
where:
bonds (distance) C4'-P energy: -28.263
bonds (distance) P-C4' energy: -20.281
flat angles C4'-P-C4' energy: -26.589
flat angles P-C4'-P energy: -18.793
tors. eta vs tors. theta energy: -46.809
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: 10
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -518.010185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.010185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.445051 (E_RNA)
where:
Base-Base interactions energy: -375.145
where: short stacking energy: -137.129
Base-Backbone interact. energy: -1.347
local terms energy: -141.952943
where:
bonds (distance) C4'-P energy: -30.763
bonds (distance) P-C4' energy: -25.134
flat angles C4'-P-C4' energy: -23.706
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -38.549
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: 4
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -505.772374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.772374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.280770 (E_RNA)
where:
Base-Base interactions energy: -371.716
where: short stacking energy: -133.574
Base-Backbone interact. energy: 0.420
local terms energy: -134.984216
where:
bonds (distance) C4'-P energy: -27.053
bonds (distance) P-C4' energy: -25.546
flat angles C4'-P-C4' energy: -28.249
flat angles P-C4'-P energy: -21.164
tors. eta vs tors. theta energy: -32.971
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: 2
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -512.333010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.333010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.728104 (E_RNA)
where:
Base-Base interactions energy: -366.601
where: short stacking energy: -133.794
Base-Backbone interact. energy: 0.567
local terms energy: -146.837111
where:
bonds (distance) C4'-P energy: -28.263
bonds (distance) P-C4' energy: -31.992
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -21.863
tors. eta vs tors. theta energy: -35.519
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -496.209718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.209718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.842459 (E_RNA)
where:
Base-Base interactions energy: -368.335
where: short stacking energy: -135.367
Base-Backbone interact. energy: 1.433
local terms energy: -129.940677
where:
bonds (distance) C4'-P energy: -28.250
bonds (distance) P-C4' energy: -16.813
flat angles C4'-P-C4' energy: -29.329
flat angles P-C4'-P energy: -19.301
tors. eta vs tors. theta energy: -36.248
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: 9, replica: 9
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -458.632561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.632561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.562341 (E_RNA)
where:
Base-Base interactions energy: -330.388
where: short stacking energy: -127.334
Base-Backbone interact. energy: -0.380
local terms energy: -131.794298
where:
bonds (distance) C4'-P energy: -27.947
bonds (distance) P-C4' energy: -30.690
flat angles C4'-P-C4' energy: -23.438
flat angles P-C4'-P energy: -13.755
tors. eta vs tors. theta energy: -35.964
Dist. restrs. and SS energy: 3.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -474.731665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.731665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.953344 (E_RNA)
where:
Base-Base interactions energy: -354.496
where: short stacking energy: -133.493
Base-Backbone interact. energy: -0.605
local terms energy: -122.995397
where:
bonds (distance) C4'-P energy: -22.120
bonds (distance) P-C4' energy: -20.216
flat angles C4'-P-C4' energy: -21.345
flat angles P-C4'-P energy: -22.541
tors. eta vs tors. theta energy: -36.773
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -589.612719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.612719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.705369 (E_RNA)
where:
Base-Base interactions energy: -423.090
where: short stacking energy: -174.560
Base-Backbone interact. energy: -0.079
local terms energy: -166.536118
where:
bonds (distance) C4'-P energy: -30.151
bonds (distance) P-C4' energy: -26.804
flat angles C4'-P-C4' energy: -32.899
flat angles P-C4'-P energy: -26.218
tors. eta vs tors. theta energy: -50.464
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: 8
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -575.659993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.659993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.829689 (E_RNA)
where:
Base-Base interactions energy: -416.473
where: short stacking energy: -164.183
Base-Backbone interact. energy: -0.012
local terms energy: -159.344415
where:
bonds (distance) C4'-P energy: -26.480
bonds (distance) P-C4' energy: -28.505
flat angles C4'-P-C4' energy: -33.097
flat angles P-C4'-P energy: -23.149
tors. eta vs tors. theta energy: -48.113
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -547.075055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.075055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.757152 (E_RNA)
where:
Base-Base interactions energy: -398.027
where: short stacking energy: -152.078
Base-Backbone interact. energy: -1.336
local terms energy: -148.394152
where:
bonds (distance) C4'-P energy: -24.608
bonds (distance) P-C4' energy: -32.621
flat angles C4'-P-C4' energy: -30.041
flat angles P-C4'-P energy: -20.350
tors. eta vs tors. theta energy: -40.774
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: 142
Temperature: 1.050000
Total energy: -562.639624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.639624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.783936 (E_RNA)
where:
Base-Base interactions energy: -416.713
where: short stacking energy: -166.076
Base-Backbone interact. energy: -0.165
local terms energy: -145.905469
where:
bonds (distance) C4'-P energy: -28.123
bonds (distance) P-C4' energy: -21.632
flat angles C4'-P-C4' energy: -26.695
flat angles P-C4'-P energy: -20.922
tors. eta vs tors. theta energy: -48.533
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -512.513947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.513947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.650936 (E_RNA)
where:
Base-Base interactions energy: -370.349
where: short stacking energy: -140.033
Base-Backbone interact. energy: -0.330
local terms energy: -142.971936
where:
bonds (distance) C4'-P energy: -26.532
bonds (distance) P-C4' energy: -28.853
flat angles C4'-P-C4' energy: -27.308
flat angles P-C4'-P energy: -25.181
tors. eta vs tors. theta energy: -35.098
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: 6, replica: 4
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -514.116688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.116688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.525762 (E_RNA)
where:
Base-Base interactions energy: -378.456
where: short stacking energy: -145.468
Base-Backbone interact. energy: 0.508
local terms energy: -136.577105
where:
bonds (distance) C4'-P energy: -22.398
bonds (distance) P-C4' energy: -26.052
flat angles C4'-P-C4' energy: -26.509
flat angles P-C4'-P energy: -25.667
tors. eta vs tors. theta energy: -35.951
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -500.065821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.065821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.865561 (E_RNA)
where:
Base-Base interactions energy: -374.749
where: short stacking energy: -145.594
Base-Backbone interact. energy: -1.370
local terms energy: -125.746715
where:
bonds (distance) C4'-P energy: -20.912
bonds (distance) P-C4' energy: -17.861
flat angles C4'-P-C4' energy: -27.204
flat angles P-C4'-P energy: -20.676
tors. eta vs tors. theta energy: -39.094
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: 8, replica: 5
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -477.223451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.223451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.651684 (E_RNA)
where:
Base-Base interactions energy: -363.875
where: short stacking energy: -136.609
Base-Backbone interact. energy: 1.465
local terms energy: -116.241942
where:
bonds (distance) C4'-P energy: -10.276
bonds (distance) P-C4' energy: -22.952
flat angles C4'-P-C4' energy: -24.388
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -37.378
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -484.925627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.925627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.525910 (E_RNA)
where:
Base-Base interactions energy: -353.200
where: short stacking energy: -131.015
Base-Backbone interact. energy: 1.068
local terms energy: -133.393668
where:
bonds (distance) C4'-P energy: -17.907
bonds (distance) P-C4' energy: -22.999
flat angles C4'-P-C4' energy: -28.827
flat angles P-C4'-P energy: -22.484
tors. eta vs tors. theta energy: -41.177
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -457.313824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.313824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.353822 (E_RNA)
where:
Base-Base interactions energy: -332.078
where: short stacking energy: -128.381
Base-Backbone interact. energy: 0.913
local terms energy: -130.188769
where:
bonds (distance) C4'-P energy: -17.819
bonds (distance) P-C4' energy: -24.299
flat angles C4'-P-C4' energy: -31.177
flat angles P-C4'-P energy: -20.816
tors. eta vs tors. theta energy: -36.079
Dist. restrs. and SS energy: 4.040 (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: 7
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -583.134828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.134828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.399305 (E_RNA)
where:
Base-Base interactions energy: -420.758
where: short stacking energy: -166.464
Base-Backbone interact. energy: -0.042
local terms energy: -165.080572
where:
bonds (distance) C4'-P energy: -25.656
bonds (distance) P-C4' energy: -27.736
flat angles C4'-P-C4' energy: -32.716
flat angles P-C4'-P energy: -27.576
tors. eta vs tors. theta energy: -51.398
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -571.912989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.912989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.983812 (E_RNA)
where:
Base-Base interactions energy: -415.461
where: short stacking energy: -163.511
Base-Backbone interact. energy: -0.000
local terms energy: -156.522175
where:
bonds (distance) C4'-P energy: -28.137
bonds (distance) P-C4' energy: -23.821
flat angles C4'-P-C4' energy: -30.480
flat angles P-C4'-P energy: -26.124
tors. eta vs tors. theta energy: -47.961
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -535.766774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.766774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.131917 (E_RNA)
where:
Base-Base interactions energy: -384.842
where: short stacking energy: -146.269
Base-Backbone interact. energy: -0.924
local terms energy: -150.366501
where:
bonds (distance) C4'-P energy: -25.290
bonds (distance) P-C4' energy: -26.854
flat angles C4'-P-C4' energy: -35.636
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -41.640
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -525.822953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.822953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.135034 (E_RNA)
where:
Base-Base interactions energy: -389.651
where: short stacking energy: -146.314
Base-Backbone interact. energy: 0.960
local terms energy: -137.444105
where:
bonds (distance) C4'-P energy: -23.916
bonds (distance) P-C4' energy: -26.875
flat angles C4'-P-C4' energy: -27.094
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -36.438
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: 3
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -549.192732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.192732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.876609 (E_RNA)
where:
Base-Base interactions energy: -395.362
where: short stacking energy: -154.457
Base-Backbone interact. energy: -0.645
local terms energy: -153.868838
where:
bonds (distance) C4'-P energy: -31.224
bonds (distance) P-C4' energy: -28.084
flat angles C4'-P-C4' energy: -30.221
flat angles P-C4'-P energy: -18.071
tors. eta vs tors. theta energy: -46.269
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -520.781683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.781683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.612132 (E_RNA)
where:
Base-Base interactions energy: -379.320
where: short stacking energy: -142.150
Base-Backbone interact. energy: -1.541
local terms energy: -140.750984
where:
bonds (distance) C4'-P energy: -24.704
bonds (distance) P-C4' energy: -21.192
flat angles C4'-P-C4' energy: -32.739
flat angles P-C4'-P energy: -18.602
tors. eta vs tors. theta energy: -43.514
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -508.324636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.324636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.023839 (E_RNA)
where:
Base-Base interactions energy: -382.099
where: short stacking energy: -140.785
Base-Backbone interact. energy: -0.915
local terms energy: -126.009914
where:
bonds (distance) C4'-P energy: -23.964
bonds (distance) P-C4' energy: -25.391
flat angles C4'-P-C4' energy: -23.230
flat angles P-C4'-P energy: -18.926
tors. eta vs tors. theta energy: -34.499
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -465.347743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.347743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.482441 (E_RNA)
where:
Base-Base interactions energy: -351.929
where: short stacking energy: -129.907
Base-Backbone interact. energy: 0.838
local terms energy: -120.392126
where:
bonds (distance) C4'-P energy: -17.508
bonds (distance) P-C4' energy: -23.122
flat angles C4'-P-C4' energy: -32.234
flat angles P-C4'-P energy: -15.959
tors. eta vs tors. theta energy: -31.568
Dist. restrs. and SS energy: 6.135 (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: 5
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -464.941515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.941515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.917210 (E_RNA)
where:
Base-Base interactions energy: -338.911
where: short stacking energy: -124.234
Base-Backbone interact. energy: 3.721
local terms energy: -130.727033
where:
bonds (distance) C4'-P energy: -24.707
bonds (distance) P-C4' energy: -28.854
flat angles C4'-P-C4' energy: -23.608
flat angles P-C4'-P energy: -19.756
tors. eta vs tors. theta energy: -33.803
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -453.217298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.217298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.473520 (E_RNA)
where:
Base-Base interactions energy: -330.439
where: short stacking energy: -122.113
Base-Backbone interact. energy: -0.632
local terms energy: -123.402505
where:
bonds (distance) C4'-P energy: -22.728
bonds (distance) P-C4' energy: -23.104
flat angles C4'-P-C4' energy: -26.983
flat angles P-C4'-P energy: -20.931
tors. eta vs tors. theta energy: -29.657
Dist. restrs. and SS energy: 1.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -588.530122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.530122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.663632 (E_RNA)
where:
Base-Base interactions energy: -427.638
where: short stacking energy: -171.021
Base-Backbone interact. energy: -0.042
local terms energy: -162.199450
where:
bonds (distance) C4'-P energy: -31.315
bonds (distance) P-C4' energy: -23.400
flat angles C4'-P-C4' energy: -33.382
flat angles P-C4'-P energy: -23.204
tors. eta vs tors. theta energy: -50.897
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -580.057204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.057204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.413406 (E_RNA)
where:
Base-Base interactions energy: -418.238
where: short stacking energy: -160.889
Base-Backbone interact. energy: 0.293
local terms energy: -162.468811
where:
bonds (distance) C4'-P energy: -24.979
bonds (distance) P-C4' energy: -28.618
flat angles C4'-P-C4' energy: -34.175
flat angles P-C4'-P energy: -25.226
tors. eta vs tors. theta energy: -49.471
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: 10
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -534.439878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.439878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.790691 (E_RNA)
where:
Base-Base interactions energy: -392.926
where: short stacking energy: -145.577
Base-Backbone interact. energy: 3.261
local terms energy: -145.125022
where:
bonds (distance) C4'-P energy: -27.402
bonds (distance) P-C4' energy: -26.732
flat angles C4'-P-C4' energy: -30.054
flat angles P-C4'-P energy: -23.758
tors. eta vs tors. theta energy: -37.180
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: 4, replica: 6
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -534.982362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.982362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.501699 (E_RNA)
where:
Base-Base interactions energy: -394.549
where: short stacking energy: -148.366
Base-Backbone interact. energy: -0.015
local terms energy: -140.937484
where:
bonds (distance) C4'-P energy: -25.569
bonds (distance) P-C4' energy: -28.074
flat angles C4'-P-C4' energy: -28.895
flat angles P-C4'-P energy: -19.913
tors. eta vs tors. theta energy: -38.487
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -560.282216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.282216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.391439 (E_RNA)
where:
Base-Base interactions energy: -413.631
where: short stacking energy: -167.346
Base-Backbone interact. energy: -0.004
local terms energy: -146.757009
where:
bonds (distance) C4'-P energy: -18.551
bonds (distance) P-C4' energy: -27.033
flat angles C4'-P-C4' energy: -28.508
flat angles P-C4'-P energy: -24.602
tors. eta vs tors. theta energy: -48.064
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -526.923519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.923519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.975063 (E_RNA)
where:
Base-Base interactions energy: -393.677
where: short stacking energy: -149.007
Base-Backbone interact. energy: 5.347
local terms energy: -140.669709
where:
bonds (distance) C4'-P energy: -18.202
bonds (distance) P-C4' energy: -26.643
flat angles C4'-P-C4' energy: -31.138
flat angles P-C4'-P energy: -22.205
tors. eta vs tors. theta energy: -42.482
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -509.395950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.395950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.056932 (E_RNA)
where:
Base-Base interactions energy: -372.249
where: short stacking energy: -134.578
Base-Backbone interact. energy: -0.307
local terms energy: -137.501250
where:
bonds (distance) C4'-P energy: -27.732
bonds (distance) P-C4' energy: -27.146
flat angles C4'-P-C4' energy: -30.192
flat angles P-C4'-P energy: -16.805
tors. eta vs tors. theta energy: -35.626
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -460.100200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.100200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.230120 (E_RNA)
where:
Base-Base interactions energy: -345.267
where: short stacking energy: -125.752
Base-Backbone interact. energy: -0.549
local terms energy: -116.414259
where:
bonds (distance) C4'-P energy: -23.104
bonds (distance) P-C4' energy: -22.574
flat angles C4'-P-C4' energy: -24.366
flat angles P-C4'-P energy: -19.528
tors. eta vs tors. theta energy: -26.842
Dist. restrs. and SS energy: 2.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -463.854138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.854138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.109491 (E_RNA)
where:
Base-Base interactions energy: -334.705
where: short stacking energy: -124.918
Base-Backbone interact. energy: -0.913
local terms energy: -129.491638
where:
bonds (distance) C4'-P energy: -21.068
bonds (distance) P-C4' energy: -22.833
flat angles C4'-P-C4' energy: -27.253
flat angles P-C4'-P energy: -22.879
tors. eta vs tors. theta energy: -35.459
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -433.361394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.361394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.079585 (E_RNA)
where:
Base-Base interactions energy: -315.955
where: short stacking energy: -115.640
Base-Backbone interact. energy: -0.596
local terms energy: -118.528814
where:
bonds (distance) C4'-P energy: -22.168
bonds (distance) P-C4' energy: -26.513
flat angles C4'-P-C4' energy: -21.322
flat angles P-C4'-P energy: -15.196
tors. eta vs tors. theta energy: -33.331
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: 7
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -588.776312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.776312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.991796 (E_RNA)
where:
Base-Base interactions energy: -422.269
where: short stacking energy: -171.126
Base-Backbone interact. energy: -0.306
local terms energy: -166.417441
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -27.373
flat angles C4'-P-C4' energy: -37.626
flat angles P-C4'-P energy: -26.272
tors. eta vs tors. theta energy: -50.194
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: 2, replica: 8
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -581.302694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.302694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.444666 (E_RNA)
where:
Base-Base interactions energy: -419.173
where: short stacking energy: -166.781
Base-Backbone interact. energy: -0.002
local terms energy: -162.269791
where:
bonds (distance) C4'-P energy: -26.857
bonds (distance) P-C4' energy: -29.505
flat angles C4'-P-C4' energy: -32.192
flat angles P-C4'-P energy: -25.911
tors. eta vs tors. theta energy: -47.806
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: 10
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -543.399408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.399408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.331656 (E_RNA)
where:
Base-Base interactions energy: -395.049
where: short stacking energy: -153.023
Base-Backbone interact. energy: -1.133
local terms energy: -148.148983
where:
bonds (distance) C4'-P energy: -29.747
bonds (distance) P-C4' energy: -27.632
flat angles C4'-P-C4' energy: -31.916
flat angles P-C4'-P energy: -20.011
tors. eta vs tors. theta energy: -38.843
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -557.474118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.474118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.679778 (E_RNA)
where:
Base-Base interactions energy: -407.434
where: short stacking energy: -161.058
Base-Backbone interact. energy: 0.464
local terms energy: -150.709481
where:
bonds (distance) C4'-P energy: -21.960
bonds (distance) P-C4' energy: -30.544
flat angles C4'-P-C4' energy: -33.892
flat angles P-C4'-P energy: -20.539
tors. eta vs tors. theta energy: -43.774
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: 6
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -523.066358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.066358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.990466 (E_RNA)
where:
Base-Base interactions energy: -390.239
where: short stacking energy: -141.988
Base-Backbone interact. energy: 1.512
local terms energy: -135.263065
where:
bonds (distance) C4'-P energy: -21.910
bonds (distance) P-C4' energy: -18.074
flat angles C4'-P-C4' energy: -33.717
flat angles P-C4'-P energy: -22.129
tors. eta vs tors. theta energy: -39.433
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -523.199195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.199195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.108852 (E_RNA)
where:
Base-Base interactions energy: -385.747
where: short stacking energy: -149.159
Base-Backbone interact. energy: 1.284
local terms energy: -140.217058
where:
bonds (distance) C4'-P energy: -17.173
bonds (distance) P-C4' energy: -30.487
flat angles C4'-P-C4' energy: -32.438
flat angles P-C4'-P energy: -23.783
tors. eta vs tors. theta energy: -36.336
Dist. restrs. and SS energy: 0.910 (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: 4
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -508.342664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.342664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.849543 (E_RNA)
where:
Base-Base interactions energy: -372.654
where: short stacking energy: -146.433
Base-Backbone interact. energy: -0.156
local terms energy: -136.039068
where:
bonds (distance) C4'-P energy: -26.394
bonds (distance) P-C4' energy: -23.695
flat angles C4'-P-C4' energy: -24.794
flat angles P-C4'-P energy: -22.513
tors. eta vs tors. theta energy: -38.642
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -472.955634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.955634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.907377 (E_RNA)
where:
Base-Base interactions energy: -347.723
where: short stacking energy: -122.337
Base-Backbone interact. energy: -0.365
local terms energy: -125.819287
where:
bonds (distance) C4'-P energy: -22.207
bonds (distance) P-C4' energy: -29.143
flat angles C4'-P-C4' energy: -25.484
flat angles P-C4'-P energy: -17.534
tors. eta vs tors. theta energy: -31.452
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -465.591182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.591182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.349228 (E_RNA)
where:
Base-Base interactions energy: -337.203
where: short stacking energy: -120.122
Base-Backbone interact. energy: -0.278
local terms energy: -128.867945
where:
bonds (distance) C4'-P energy: -23.251
bonds (distance) P-C4' energy: -28.338
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -17.310
tors. eta vs tors. theta energy: -29.372
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: 9
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -448.376687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.376687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.086245 (E_RNA)
where:
Base-Base interactions energy: -335.035
where: short stacking energy: -122.025
Base-Backbone interact. energy: 0.919
local terms energy: -115.969523
where:
bonds (distance) C4'-P energy: -15.527
bonds (distance) P-C4' energy: -27.378
flat angles C4'-P-C4' energy: -28.617
flat angles P-C4'-P energy: -15.944
tors. eta vs tors. theta energy: -28.504
Dist. restrs. and SS energy: 1.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -582.109111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.109111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.159225 (E_RNA)
where:
Base-Base interactions energy: -419.823
where: short stacking energy: -167.639
Base-Backbone interact. energy: -0.003
local terms energy: -163.343029
where:
bonds (distance) C4'-P energy: -26.793
bonds (distance) P-C4' energy: -29.732
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -23.102
tors. eta vs tors. theta energy: -51.201
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -572.346291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.346291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.881901 (E_RNA)
where:
Base-Base interactions energy: -411.984
where: short stacking energy: -167.185
Base-Backbone interact. energy: -0.281
local terms energy: -160.616971
where:
bonds (distance) C4'-P energy: -27.263
bonds (distance) P-C4' energy: -31.199
flat angles C4'-P-C4' energy: -29.463
flat angles P-C4'-P energy: -24.226
tors. eta vs tors. theta energy: -48.466
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: 3
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -566.186916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.186916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.633179 (E_RNA)
where:
Base-Base interactions energy: -417.125
where: short stacking energy: -165.834
Base-Backbone interact. energy: -0.176
local terms energy: -149.332276
where:
bonds (distance) C4'-P energy: -22.958
bonds (distance) P-C4' energy: -24.461
flat angles C4'-P-C4' energy: -31.166
flat angles P-C4'-P energy: -24.989
tors. eta vs tors. theta energy: -45.759
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -524.523663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.523663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.840024 (E_RNA)
where:
Base-Base interactions energy: -380.778
where: short stacking energy: -137.834
Base-Backbone interact. energy: -1.019
local terms energy: -143.042850
where:
bonds (distance) C4'-P energy: -27.484
bonds (distance) P-C4' energy: -33.744
flat angles C4'-P-C4' energy: -27.194
flat angles P-C4'-P energy: -17.297
tors. eta vs tors. theta energy: -37.324
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -509.286329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.286329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.959234 (E_RNA)
where:
Base-Base interactions energy: -376.920
where: short stacking energy: -148.348
Base-Backbone interact. energy: 0.323
local terms energy: -133.362660
where:
bonds (distance) C4'-P energy: -18.749
bonds (distance) P-C4' energy: -29.344
flat angles C4'-P-C4' energy: -29.966
flat angles P-C4'-P energy: -15.204
tors. eta vs tors. theta energy: -40.100
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -512.833446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.833446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.868348 (E_RNA)
where:
Base-Base interactions energy: -376.677
where: short stacking energy: -143.725
Base-Backbone interact. energy: -0.411
local terms energy: -136.817527
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -26.215
flat angles C4'-P-C4' energy: -29.546
flat angles P-C4'-P energy: -18.510
tors. eta vs tors. theta energy: -37.777
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -487.444544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.444544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.318935 (E_RNA)
where:
Base-Base interactions energy: -364.116
where: short stacking energy: -149.929
Base-Backbone interact. energy: 0.461
local terms energy: -125.663921
where:
bonds (distance) C4'-P energy: -18.977
bonds (distance) P-C4' energy: -23.767
flat angles C4'-P-C4' energy: -24.345
flat angles P-C4'-P energy: -19.041
tors. eta vs tors. theta energy: -39.534
Dist. restrs. and SS energy: 1.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -490.647259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.647259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.999464 (E_RNA)
where:
Base-Base interactions energy: -366.854
where: short stacking energy: -145.150
Base-Backbone interact. energy: 3.121
local terms energy: -128.266027
where:
bonds (distance) C4'-P energy: -22.675
bonds (distance) P-C4' energy: -24.467
flat angles C4'-P-C4' energy: -26.298
flat angles P-C4'-P energy: -16.749
tors. eta vs tors. theta energy: -38.077
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -458.776927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.776927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.445226 (E_RNA)
where:
Base-Base interactions energy: -337.150
where: short stacking energy: -116.200
Base-Backbone interact. energy: 4.634
local terms energy: -126.929797
where:
bonds (distance) C4'-P energy: -21.204
bonds (distance) P-C4' energy: -24.433
flat angles C4'-P-C4' energy: -29.724
flat angles P-C4'-P energy: -19.570
tors. eta vs tors. theta energy: -31.998
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: 10, replica: 9
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -463.940955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.940955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.871247 (E_RNA)
where:
Base-Base interactions energy: -348.180
where: short stacking energy: -130.089
Base-Backbone interact. energy: 2.349
local terms energy: -119.041051
where:
bonds (distance) C4'-P energy: -20.172
bonds (distance) P-C4' energy: -25.903
flat angles C4'-P-C4' energy: -23.945
flat angles P-C4'-P energy: -18.075
tors. eta vs tors. theta energy: -30.945
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: 1, replica: 7
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -589.045203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.045203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.537431 (E_RNA)
where:
Base-Base interactions energy: -419.762
where: short stacking energy: -163.125
Base-Backbone interact. energy: -0.011
local terms energy: -169.818238
where:
bonds (distance) C4'-P energy: -29.344
bonds (distance) P-C4' energy: -31.132
flat angles C4'-P-C4' energy: -32.689
flat angles P-C4'-P energy: -27.049
tors. eta vs tors. theta energy: -49.603
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -569.010723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.010723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.276024 (E_RNA)
where:
Base-Base interactions energy: -417.205
where: short stacking energy: -163.315
Base-Backbone interact. energy: -0.079
local terms energy: -151.991532
where:
bonds (distance) C4'-P energy: -30.576
bonds (distance) P-C4' energy: -22.008
flat angles C4'-P-C4' energy: -28.426
flat angles P-C4'-P energy: -23.368
tors. eta vs tors. theta energy: -47.614
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -560.222826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.222826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.406336 (E_RNA)
where:
Base-Base interactions energy: -405.683
where: short stacking energy: -158.538
Base-Backbone interact. energy: -0.369
local terms energy: -154.353748
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -32.009
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -45.558
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -540.601650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.601650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.709198 (E_RNA)
where:
Base-Base interactions energy: -385.465
where: short stacking energy: -144.385
Base-Backbone interact. energy: -1.369
local terms energy: -154.874570
where:
bonds (distance) C4'-P energy: -26.901
bonds (distance) P-C4' energy: -34.920
flat angles C4'-P-C4' energy: -35.868
flat angles P-C4'-P energy: -18.972
tors. eta vs tors. theta energy: -38.214
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: 5, replica: 10
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -528.516532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.516532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.842720 (E_RNA)
where:
Base-Base interactions energy: -386.036
where: short stacking energy: -141.947
Base-Backbone interact. energy: -0.385
local terms energy: -142.422432
where:
bonds (distance) C4'-P energy: -23.052
bonds (distance) P-C4' energy: -26.323
flat angles C4'-P-C4' energy: -32.477
flat angles P-C4'-P energy: -21.791
tors. eta vs tors. theta energy: -38.779
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: 2
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -513.438839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.438839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.554103 (E_RNA)
where:
Base-Base interactions energy: -370.991
where: short stacking energy: -140.139
Base-Backbone interact. energy: -0.565
local terms energy: -142.997852
where:
bonds (distance) C4'-P energy: -26.310
bonds (distance) P-C4' energy: -26.228
flat angles C4'-P-C4' energy: -31.955
flat angles P-C4'-P energy: -24.382
tors. eta vs tors. theta energy: -34.123
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -490.375959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.375959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.867132 (E_RNA)
where:
Base-Base interactions energy: -367.204
where: short stacking energy: -140.772
Base-Backbone interact. energy: -0.525
local terms energy: -123.137799
where:
bonds (distance) C4'-P energy: -18.530
bonds (distance) P-C4' energy: -20.693
flat angles C4'-P-C4' energy: -26.534
flat angles P-C4'-P energy: -20.845
tors. eta vs tors. theta energy: -36.536
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: 8, replica: 1
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -460.719007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.719007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.713882 (E_RNA)
where:
Base-Base interactions energy: -348.913
where: short stacking energy: -136.979
Base-Backbone interact. energy: -0.622
local terms energy: -115.178810
where:
bonds (distance) C4'-P energy: -19.632
bonds (distance) P-C4' energy: -21.657
flat angles C4'-P-C4' energy: -20.598
flat angles P-C4'-P energy: -18.435
tors. eta vs tors. theta energy: -34.857
Dist. restrs. and SS energy: 3.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -462.285619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.285619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.464580 (E_RNA)
where:
Base-Base interactions energy: -352.877
where: short stacking energy: -136.314
Base-Backbone interact. energy: -1.462
local terms energy: -114.125601
where:
bonds (distance) C4'-P energy: -23.510
bonds (distance) P-C4' energy: -15.766
flat angles C4'-P-C4' energy: -22.903
flat angles P-C4'-P energy: -18.322
tors. eta vs tors. theta energy: -33.624
Dist. restrs. and SS energy: 6.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -444.063763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.063763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.900560 (E_RNA)
where:
Base-Base interactions energy: -334.540
where: short stacking energy: -123.510
Base-Backbone interact. energy: 4.680
local terms energy: -115.040384
where:
bonds (distance) C4'-P energy: -16.778
bonds (distance) P-C4' energy: -26.883
flat angles C4'-P-C4' energy: -24.220
flat angles P-C4'-P energy: -16.231
tors. eta vs tors. theta energy: -30.929
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -590.126596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.126596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.334811 (E_RNA)
where:
Base-Base interactions energy: -423.894
where: short stacking energy: -169.326
Base-Backbone interact. energy: -0.211
local terms energy: -166.229652
where:
bonds (distance) C4'-P energy: -23.770
bonds (distance) P-C4' energy: -34.453
flat angles C4'-P-C4' energy: -30.708
flat angles P-C4'-P energy: -28.001
tors. eta vs tors. theta energy: -49.297
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: 2, replica: 7
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -576.036745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.036745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.237397 (E_RNA)
where:
Base-Base interactions energy: -418.081
where: short stacking energy: -164.133
Base-Backbone interact. energy: -0.091
local terms energy: -158.192715
where:
bonds (distance) C4'-P energy: -25.177
bonds (distance) P-C4' energy: -30.952
flat angles C4'-P-C4' energy: -33.077
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -45.461
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -563.348058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.348058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.580747 (E_RNA)
where:
Base-Base interactions energy: -411.079
where: short stacking energy: -161.794
Base-Backbone interact. energy: -0.015
local terms energy: -152.486585
where:
bonds (distance) C4'-P energy: -23.564
bonds (distance) P-C4' energy: -27.103
flat angles C4'-P-C4' energy: -32.319
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -46.531
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: 6
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -533.866916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.866916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.512033 (E_RNA)
where:
Base-Base interactions energy: -382.696
where: short stacking energy: -144.349
Base-Backbone interact. energy: -1.225
local terms energy: -150.590910
where:
bonds (distance) C4'-P energy: -27.306
bonds (distance) P-C4' energy: -29.184
flat angles C4'-P-C4' energy: -30.243
flat angles P-C4'-P energy: -23.684
tors. eta vs tors. theta energy: -40.175
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -522.024905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.024905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.473525 (E_RNA)
where:
Base-Base interactions energy: -389.065
where: short stacking energy: -147.521
Base-Backbone interact. energy: -0.052
local terms energy: -133.357231
where:
bonds (distance) C4'-P energy: -31.067
bonds (distance) P-C4' energy: -18.507
flat angles C4'-P-C4' energy: -29.172
flat angles P-C4'-P energy: -18.437
tors. eta vs tors. theta energy: -36.175
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -519.906014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.906014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.003126 (E_RNA)
where:
Base-Base interactions energy: -380.696
where: short stacking energy: -146.493
Base-Backbone interact. energy: 0.659
local terms energy: -140.965929
where:
bonds (distance) C4'-P energy: -22.657
bonds (distance) P-C4' energy: -25.460
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -21.495
tors. eta vs tors. theta energy: -40.606
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: 5
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -497.501203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.501203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.698458 (E_RNA)
where:
Base-Base interactions energy: -360.086
where: short stacking energy: -128.911
Base-Backbone interact. energy: -0.475
local terms energy: -138.137402
where:
bonds (distance) C4'-P energy: -27.597
bonds (distance) P-C4' energy: -24.379
flat angles C4'-P-C4' energy: -28.849
flat angles P-C4'-P energy: -22.661
tors. eta vs tors. theta energy: -34.651
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -475.536479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.536479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.119353 (E_RNA)
where:
Base-Base interactions energy: -334.053
where: short stacking energy: -124.566
Base-Backbone interact. energy: -0.255
local terms energy: -144.810716
where:
bonds (distance) C4'-P energy: -28.059
bonds (distance) P-C4' energy: -32.006
flat angles C4'-P-C4' energy: -24.005
flat angles P-C4'-P energy: -24.970
tors. eta vs tors. theta energy: -35.770
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: 9, replica: 4
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -467.233531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.233531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.344625 (E_RNA)
where:
Base-Base interactions energy: -355.258
where: short stacking energy: -129.500
Base-Backbone interact. energy: -0.299
local terms energy: -112.787758
where:
bonds (distance) C4'-P energy: -19.669
bonds (distance) P-C4' energy: -20.158
flat angles C4'-P-C4' energy: -26.691
flat angles P-C4'-P energy: -16.136
tors. eta vs tors. theta energy: -30.132
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: 148
Temperature: 1.350000
Total energy: -447.362623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.362623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.088227 (E_RNA)
where:
Base-Base interactions energy: -341.709
where: short stacking energy: -129.000
Base-Backbone interact. energy: -0.026
local terms energy: -107.354175
where:
bonds (distance) C4'-P energy: -12.445
bonds (distance) P-C4' energy: -13.385
flat angles C4'-P-C4' energy: -29.059
flat angles P-C4'-P energy: -19.751
tors. eta vs tors. theta energy: -32.715
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -590.067956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.067956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.437242 (E_RNA)
where:
Base-Base interactions energy: -422.419
where: short stacking energy: -171.468
Base-Backbone interact. energy: -0.017
local terms energy: -168.001627
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -32.027
flat angles C4'-P-C4' energy: -34.157
flat angles P-C4'-P energy: -26.950
tors. eta vs tors. theta energy: -49.370
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -578.008794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.008794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.633421 (E_RNA)
where:
Base-Base interactions energy: -420.110
where: short stacking energy: -166.834
Base-Backbone interact. energy: -0.595
local terms energy: -157.929064
where:
bonds (distance) C4'-P energy: -25.138
bonds (distance) P-C4' energy: -28.355
flat angles C4'-P-C4' energy: -31.057
flat angles P-C4'-P energy: -26.403
tors. eta vs tors. theta energy: -46.976
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -566.161948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.161948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.298581 (E_RNA)
where:
Base-Base interactions energy: -407.683
where: short stacking energy: -160.371
Base-Backbone interact. energy: -0.065
local terms energy: -158.550226
where:
bonds (distance) C4'-P energy: -25.478
bonds (distance) P-C4' energy: -31.757
flat angles C4'-P-C4' energy: -27.278
flat angles P-C4'-P energy: -27.690
tors. eta vs tors. theta energy: -46.348
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: 4, replica: 6
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -529.338759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.338759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.006810 (E_RNA)
where:
Base-Base interactions energy: -392.815
where: short stacking energy: -150.005
Base-Backbone interact. energy: 4.990
local terms energy: -142.181482
where:
bonds (distance) C4'-P energy: -25.892
bonds (distance) P-C4' energy: -29.300
flat angles C4'-P-C4' energy: -32.652
flat angles P-C4'-P energy: -16.670
tors. eta vs tors. theta energy: -37.667
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: 5, replica: 10
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -541.092450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.092450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.565304 (E_RNA)
where:
Base-Base interactions energy: -400.972
where: short stacking energy: -152.107
Base-Backbone interact. energy: 0.088
local terms energy: -140.682100
where:
bonds (distance) C4'-P energy: -23.352
bonds (distance) P-C4' energy: -24.442
flat angles C4'-P-C4' energy: -33.722
flat angles P-C4'-P energy: -19.034
tors. eta vs tors. theta energy: -40.131
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -501.029842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.029842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.254625 (E_RNA)
where:
Base-Base interactions energy: -381.578
where: short stacking energy: -144.998
Base-Backbone interact. energy: -0.365
local terms energy: -119.311961
where:
bonds (distance) C4'-P energy: -19.392
bonds (distance) P-C4' energy: -29.664
flat angles C4'-P-C4' energy: -19.512
flat angles P-C4'-P energy: -12.668
tors. eta vs tors. theta energy: -38.076
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -520.760767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.760767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.714544 (E_RNA)
where:
Base-Base interactions energy: -376.321
where: short stacking energy: -138.550
Base-Backbone interact. energy: 2.085
local terms energy: -147.652340
where:
bonds (distance) C4'-P energy: -30.143
bonds (distance) P-C4' energy: -29.938
flat angles C4'-P-C4' energy: -30.023
flat angles P-C4'-P energy: -21.498
tors. eta vs tors. theta energy: -36.050
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -488.458658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.458658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.175291 (E_RNA)
where:
Base-Base interactions energy: -356.045
where: short stacking energy: -138.254
Base-Backbone interact. energy: 2.314
local terms energy: -136.443940
where:
bonds (distance) C4'-P energy: -22.790
bonds (distance) P-C4' energy: -27.018
flat angles C4'-P-C4' energy: -28.849
flat angles P-C4'-P energy: -24.018
tors. eta vs tors. theta energy: -33.768
Dist. restrs. and SS energy: 1.717 (S_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: 149
Temperature: 1.300000
Total energy: -451.841897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.841897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.674575 (E_RNA)
where:
Base-Base interactions energy: -320.526
where: short stacking energy: -123.061
Base-Backbone interact. energy: 2.332
local terms energy: -136.481067
where:
bonds (distance) C4'-P energy: -29.735
bonds (distance) P-C4' energy: -27.755
flat angles C4'-P-C4' energy: -27.104
flat angles P-C4'-P energy: -14.339
tors. eta vs tors. theta energy: -37.548
Dist. restrs. and SS energy: 2.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -454.365386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.365386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.078267 (E_RNA)
where:
Base-Base interactions energy: -337.343
where: short stacking energy: -125.995
Base-Backbone interact. energy: -0.697
local terms energy: -118.037961
where:
bonds (distance) C4'-P energy: -20.522
bonds (distance) P-C4' energy: -20.978
flat angles C4'-P-C4' energy: -23.598
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -31.860
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -583.386304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.386304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.425641 (E_RNA)
where:
Base-Base interactions energy: -420.042
where: short stacking energy: -166.307
Base-Backbone interact. energy: -0.042
local terms energy: -163.342156
where:
bonds (distance) C4'-P energy: -26.275
bonds (distance) P-C4' energy: -31.314
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -24.014
tors. eta vs tors. theta energy: -49.430
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: 2, replica: 7
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -582.226104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.226104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.433019 (E_RNA)
where:
Base-Base interactions energy: -420.632
where: short stacking energy: -167.547
Base-Backbone interact. energy: -0.003
local terms energy: -165.075995
where:
bonds (distance) C4'-P energy: -26.894
bonds (distance) P-C4' energy: -30.170
flat angles C4'-P-C4' energy: -35.072
flat angles P-C4'-P energy: -25.935
tors. eta vs tors. theta energy: -47.005
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.278 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -538.538016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.538016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.109900 (E_RNA)
where:
Base-Base interactions energy: -393.047
where: short stacking energy: -149.389
Base-Backbone interact. energy: -1.205
local terms energy: -144.858604
where:
bonds (distance) C4'-P energy: -21.265
bonds (distance) P-C4' energy: -24.764
flat angles C4'-P-C4' energy: -32.393
flat angles P-C4'-P energy: -23.917
tors. eta vs tors. theta energy: -42.519
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -553.039284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.039284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.444570 (E_RNA)
where:
Base-Base interactions energy: -399.967
where: short stacking energy: -150.615
Base-Backbone interact. energy: -0.586
local terms energy: -152.892387
where:
bonds (distance) C4'-P energy: -25.410
bonds (distance) P-C4' energy: -32.615
flat angles C4'-P-C4' energy: -29.583
flat angles P-C4'-P energy: -22.527
tors. eta vs tors. theta energy: -42.756
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -526.768574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.768574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.829181 (E_RNA)
where:
Base-Base interactions energy: -387.759
where: short stacking energy: -145.955
Base-Backbone interact. energy: -0.926
local terms energy: -138.143969
where:
bonds (distance) C4'-P energy: -21.639
bonds (distance) P-C4' energy: -25.378
flat angles C4'-P-C4' energy: -28.970
flat angles P-C4'-P energy: -22.798
tors. eta vs tors. theta energy: -39.360
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: 5
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -522.940168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.940168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.475046 (E_RNA)
where:
Base-Base interactions energy: -375.604
where: short stacking energy: -145.180
Base-Backbone interact. energy: -0.239
local terms energy: -147.631352
where:
bonds (distance) C4'-P energy: -23.199
bonds (distance) P-C4' energy: -27.650
flat angles C4'-P-C4' energy: -33.984
flat angles P-C4'-P energy: -24.883
tors. eta vs tors. theta energy: -37.915
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -504.645331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.645331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.058951 (E_RNA)
where:
Base-Base interactions energy: -368.743
where: short stacking energy: -140.340
Base-Backbone interact. energy: -1.035
local terms energy: -135.280920
where:
bonds (distance) C4'-P energy: -26.816
bonds (distance) P-C4' energy: -31.507
flat angles C4'-P-C4' energy: -20.473
flat angles P-C4'-P energy: -16.875
tors. eta vs tors. theta energy: -39.610
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -510.032919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.032919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.464528 (E_RNA)
where:
Base-Base interactions energy: -379.656
where: short stacking energy: -148.455
Base-Backbone interact. energy: 0.187
local terms energy: -130.994988
where:
bonds (distance) C4'-P energy: -26.852
bonds (distance) P-C4' energy: -24.723
flat angles C4'-P-C4' energy: -26.034
flat angles P-C4'-P energy: -16.479
tors. eta vs tors. theta energy: -36.907
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -467.751004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.751004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.282310 (E_RNA)
where:
Base-Base interactions energy: -337.606
where: short stacking energy: -122.868
Base-Backbone interact. energy: 0.012
local terms energy: -131.688840
where:
bonds (distance) C4'-P energy: -28.748
bonds (distance) P-C4' energy: -27.011
flat angles C4'-P-C4' energy: -29.675
flat angles P-C4'-P energy: -18.014
tors. eta vs tors. theta energy: -28.241
Dist. restrs. and SS energy: 1.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -439.363063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.363063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.371684 (E_RNA)
where:
Base-Base interactions energy: -321.657
where: short stacking energy: -129.926
Base-Backbone interact. energy: -0.691
local terms energy: -120.023889
where:
bonds (distance) C4'-P energy: -13.181
bonds (distance) P-C4' energy: -23.514
flat angles C4'-P-C4' energy: -27.198
flat angles P-C4'-P energy: -23.472
tors. eta vs tors. theta energy: -32.658
Dist. restrs. and SS energy: 3.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -592.200921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.200921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.274338 (E_RNA)
where:
Base-Base interactions energy: -425.988
where: short stacking energy: -170.299
Base-Backbone interact. energy: -0.001
local terms energy: -166.284907
where:
bonds (distance) C4'-P energy: -29.332
bonds (distance) P-C4' energy: -27.394
flat angles C4'-P-C4' energy: -30.737
flat angles P-C4'-P energy: -28.270
tors. eta vs tors. theta energy: -50.551
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: 7
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -575.808339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.808339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.056924 (E_RNA)
where:
Base-Base interactions energy: -415.027
where: short stacking energy: -165.781
Base-Backbone interact. energy: -0.001
local terms energy: -161.028097
where:
bonds (distance) C4'-P energy: -27.922
bonds (distance) P-C4' energy: -26.235
flat angles C4'-P-C4' energy: -33.115
flat angles P-C4'-P energy: -23.210
tors. eta vs tors. theta energy: -50.546
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: 6
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -534.727195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.727195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.235266 (E_RNA)
where:
Base-Base interactions energy: -392.166
where: short stacking energy: -155.170
Base-Backbone interact. energy: 0.380
local terms energy: -144.449847
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -25.967
flat angles C4'-P-C4' energy: -23.810
flat angles P-C4'-P energy: -22.652
tors. eta vs tors. theta energy: -43.687
Dist. restrs. and SS energy: 1.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -555.661652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.661652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.041822 (E_RNA)
where:
Base-Base interactions energy: -411.501
where: short stacking energy: -159.280
Base-Backbone interact. energy: -0.267
local terms energy: -144.273516
where:
bonds (distance) C4'-P energy: -18.285
bonds (distance) P-C4' energy: -22.526
flat angles C4'-P-C4' energy: -31.095
flat angles P-C4'-P energy: -23.923
tors. eta vs tors. theta energy: -48.444
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -522.613326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.613326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.899058 (E_RNA)
where:
Base-Base interactions energy: -377.863
where: short stacking energy: -143.546
Base-Backbone interact. energy: -0.316
local terms energy: -144.719466
where:
bonds (distance) C4'-P energy: -24.892
bonds (distance) P-C4' energy: -28.580
flat angles C4'-P-C4' energy: -32.119
flat angles P-C4'-P energy: -21.012
tors. eta vs tors. theta energy: -38.117
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: 5
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -516.702140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.702140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.949491 (E_RNA)
where:
Base-Base interactions energy: -380.159
where: short stacking energy: -136.748
Base-Backbone interact. energy: -0.363
local terms energy: -136.427217
where:
bonds (distance) C4'-P energy: -24.795
bonds (distance) P-C4' energy: -23.538
flat angles C4'-P-C4' energy: -29.848
flat angles P-C4'-P energy: -20.975
tors. eta vs tors. theta energy: -37.271
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: 7, replica: 4
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -511.265679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.265679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.703610 (E_RNA)
where:
Base-Base interactions energy: -371.602
where: short stacking energy: -137.179
Base-Backbone interact. energy: 2.593
local terms energy: -142.694335
where:
bonds (distance) C4'-P energy: -23.118
bonds (distance) P-C4' energy: -32.730
flat angles C4'-P-C4' energy: -28.605
flat angles P-C4'-P energy: -22.763
tors. eta vs tors. theta energy: -35.478
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: 2
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -488.448487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.448487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.659021 (E_RNA)
where:
Base-Base interactions energy: -360.635
where: short stacking energy: -144.132
Base-Backbone interact. energy: 0.095
local terms energy: -130.118792
where:
bonds (distance) C4'-P energy: -22.801
bonds (distance) P-C4' energy: -21.886
flat angles C4'-P-C4' energy: -28.032
flat angles P-C4'-P energy: -19.481
tors. eta vs tors. theta energy: -37.918
Dist. restrs. and SS energy: 2.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -451.719220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.719220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.969976 (E_RNA)
where:
Base-Base interactions energy: -342.941
where: short stacking energy: -121.921
Base-Backbone interact. energy: 0.435
local terms energy: -115.463514
where:
bonds (distance) C4'-P energy: -20.007
bonds (distance) P-C4' energy: -24.389
flat angles C4'-P-C4' energy: -24.690
flat angles P-C4'-P energy: -15.444
tors. eta vs tors. theta energy: -30.932
Dist. restrs. and SS energy: 6.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -440.628714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.628714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.021861 (E_RNA)
where:
Base-Base interactions energy: -317.761
where: short stacking energy: -119.105
Base-Backbone interact. energy: 1.539
local terms energy: -126.800386
where:
bonds (distance) C4'-P energy: -18.264
bonds (distance) P-C4' energy: -28.016
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -20.410
tors. eta vs tors. theta energy: -31.345
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: 1, replica: 8
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -591.089384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.089384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.176661 (E_RNA)
where:
Base-Base interactions energy: -432.551
where: short stacking energy: -171.879
Base-Backbone interact. energy: -0.004
local terms energy: -158.621524
where:
bonds (distance) C4'-P energy: -28.668
bonds (distance) P-C4' energy: -27.484
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -23.512
tors. eta vs tors. theta energy: -48.287
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -581.467080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.467080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.572320 (E_RNA)
where:
Base-Base interactions energy: -417.386
where: short stacking energy: -169.587
Base-Backbone interact. energy: -0.007
local terms energy: -164.179973
where:
bonds (distance) C4'-P energy: -23.100
bonds (distance) P-C4' energy: -32.381
flat angles C4'-P-C4' energy: -32.463
flat angles P-C4'-P energy: -25.923
tors. eta vs tors. theta energy: -50.312
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: 3
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -573.888902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.888902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.027349 (E_RNA)
where:
Base-Base interactions energy: -416.493
where: short stacking energy: -166.133
Base-Backbone interact. energy: -0.068
local terms energy: -157.466463
where:
bonds (distance) C4'-P energy: -26.558
bonds (distance) P-C4' energy: -24.385
flat angles C4'-P-C4' energy: -33.240
flat angles P-C4'-P energy: -25.052
tors. eta vs tors. theta energy: -48.231
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -531.873923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.873923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.881272 (E_RNA)
where:
Base-Base interactions energy: -393.825
where: short stacking energy: -151.665
Base-Backbone interact. energy: -1.657
local terms energy: -137.399392
where:
bonds (distance) C4'-P energy: -17.984
bonds (distance) P-C4' energy: -27.108
flat angles C4'-P-C4' energy: -30.585
flat angles P-C4'-P energy: -23.120
tors. eta vs tors. theta energy: -38.603
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -498.088736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.088736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.761119 (E_RNA)
where:
Base-Base interactions energy: -366.674
where: short stacking energy: -141.948
Base-Backbone interact. energy: -0.333
local terms energy: -131.754528
where:
bonds (distance) C4'-P energy: -19.244
bonds (distance) P-C4' energy: -24.285
flat angles C4'-P-C4' energy: -29.288
flat angles P-C4'-P energy: -21.604
tors. eta vs tors. theta energy: -37.333
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -499.106922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.106922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.732903 (E_RNA)
where:
Base-Base interactions energy: -363.372
where: short stacking energy: -132.610
Base-Backbone interact. energy: -0.168
local terms energy: -136.193321
where:
bonds (distance) C4'-P energy: -30.309
bonds (distance) P-C4' energy: -29.583
flat angles C4'-P-C4' energy: -26.606
flat angles P-C4'-P energy: -17.214
tors. eta vs tors. theta energy: -32.480
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: 7, replica: 4
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -499.776145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.776145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.277968 (E_RNA)
where:
Base-Base interactions energy: -381.098
where: short stacking energy: -142.030
Base-Backbone interact. energy: 1.403
local terms energy: -120.583601
where:
bonds (distance) C4'-P energy: -21.644
bonds (distance) P-C4' energy: -22.204
flat angles C4'-P-C4' energy: -21.274
flat angles P-C4'-P energy: -21.251
tors. eta vs tors. theta energy: -34.211
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -490.924738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.924738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.305335 (E_RNA)
where:
Base-Base interactions energy: -367.730
where: short stacking energy: -131.830
Base-Backbone interact. energy: 0.643
local terms energy: -124.217853
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -20.657
flat angles C4'-P-C4' energy: -29.140
flat angles P-C4'-P energy: -11.973
tors. eta vs tors. theta energy: -36.358
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -461.504305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.504305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.131437 (E_RNA)
where:
Base-Base interactions energy: -353.743
where: short stacking energy: -132.802
Base-Backbone interact. energy: -0.202
local terms energy: -109.186273
where:
bonds (distance) C4'-P energy: -20.980
bonds (distance) P-C4' energy: -15.618
flat angles C4'-P-C4' energy: -29.359
flat angles P-C4'-P energy: -14.071
tors. eta vs tors. theta energy: -29.159
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -433.859555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.859555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.200005 (E_RNA)
where:
Base-Base interactions energy: -328.295
where: short stacking energy: -116.448
Base-Backbone interact. energy: 0.906
local terms energy: -107.888206
where:
bonds (distance) C4'-P energy: -16.820
bonds (distance) P-C4' energy: -16.957
flat angles C4'-P-C4' energy: -25.725
flat angles P-C4'-P energy: -20.290
tors. eta vs tors. theta energy: -28.097
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -589.179707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.179707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.446430 (E_RNA)
where:
Base-Base interactions energy: -428.249
where: short stacking energy: -173.693
Base-Backbone interact. energy: -0.635
local terms energy: -160.907888
where:
bonds (distance) C4'-P energy: -26.723
bonds (distance) P-C4' energy: -28.486
flat angles C4'-P-C4' energy: -31.053
flat angles P-C4'-P energy: -25.419
tors. eta vs tors. theta energy: -49.226
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -581.799210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.799210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.888482 (E_RNA)
where:
Base-Base interactions energy: -419.478
where: short stacking energy: -161.905
Base-Backbone interact. energy: -0.001
local terms energy: -162.408815
where:
bonds (distance) C4'-P energy: -25.034
bonds (distance) P-C4' energy: -29.170
flat angles C4'-P-C4' energy: -33.608
flat angles P-C4'-P energy: -23.861
tors. eta vs tors. theta energy: -50.736
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: 3
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -565.793330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.793330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.040525 (E_RNA)
where:
Base-Base interactions energy: -409.846
where: short stacking energy: -162.994
Base-Backbone interact. energy: -0.017
local terms energy: -156.177642
where:
bonds (distance) C4'-P energy: -26.806
bonds (distance) P-C4' energy: -24.830
flat angles C4'-P-C4' energy: -34.876
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -46.419
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: 6
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -545.934803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.934803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.566916 (E_RNA)
where:
Base-Base interactions energy: -396.233
where: short stacking energy: -157.443
Base-Backbone interact. energy: 0.634
local terms energy: -150.967999
where:
bonds (distance) C4'-P energy: -29.075
bonds (distance) P-C4' energy: -29.496
flat angles C4'-P-C4' energy: -30.705
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -39.741
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: 5
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -518.932139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.932139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.529358 (E_RNA)
where:
Base-Base interactions energy: -393.302
where: short stacking energy: -146.202
Base-Backbone interact. energy: 1.354
local terms energy: -127.581097
where:
bonds (distance) C4'-P energy: -17.988
bonds (distance) P-C4' energy: -24.001
flat angles C4'-P-C4' energy: -27.147
flat angles P-C4'-P energy: -20.264
tors. eta vs tors. theta energy: -38.181
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -521.271618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.271618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.596794 (E_RNA)
where:
Base-Base interactions energy: -393.139
where: short stacking energy: -149.827
Base-Backbone interact. energy: 1.977
local terms energy: -130.434978
where:
bonds (distance) C4'-P energy: -19.959
bonds (distance) P-C4' energy: -24.590
flat angles C4'-P-C4' energy: -24.092
flat angles P-C4'-P energy: -24.432
tors. eta vs tors. theta energy: -37.362
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: 10
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -486.961467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.961467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.977168 (E_RNA)
where:
Base-Base interactions energy: -355.443
where: short stacking energy: -137.142
Base-Backbone interact. energy: 0.323
local terms energy: -132.857040
where:
bonds (distance) C4'-P energy: -21.711
bonds (distance) P-C4' energy: -29.266
flat angles C4'-P-C4' energy: -28.943
flat angles P-C4'-P energy: -17.633
tors. eta vs tors. theta energy: -35.305
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -488.314368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.314368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.306656 (E_RNA)
where:
Base-Base interactions energy: -358.247
where: short stacking energy: -131.054
Base-Backbone interact. energy: 0.893
local terms energy: -131.952781
where:
bonds (distance) C4'-P energy: -18.678
bonds (distance) P-C4' energy: -28.284
flat angles C4'-P-C4' energy: -33.211
flat angles P-C4'-P energy: -18.355
tors. eta vs tors. theta energy: -33.425
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: 9
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -448.552811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.552811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.654017 (E_RNA)
where:
Base-Base interactions energy: -341.737
where: short stacking energy: -130.299
Base-Backbone interact. energy: 3.539
local terms energy: -111.455818
where:
bonds (distance) C4'-P energy: -15.379
bonds (distance) P-C4' energy: -25.813
flat angles C4'-P-C4' energy: -23.117
flat angles P-C4'-P energy: -16.270
tors. eta vs tors. theta energy: -30.877
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -445.220120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.220120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.969146 (E_RNA)
where:
Base-Base interactions energy: -327.260
where: short stacking energy: -120.805
Base-Backbone interact. energy: -1.228
local terms energy: -120.867537
where:
bonds (distance) C4'-P energy: -13.193
bonds (distance) P-C4' energy: -21.454
flat angles C4'-P-C4' energy: -30.737
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -32.188
Dist. restrs. and SS energy: 3.749 (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: 7
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -594.006790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.006790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.275698 (E_RNA)
where:
Base-Base interactions energy: -427.389
where: short stacking energy: -166.736
Base-Backbone interact. energy: -0.250
local terms energy: -166.637142
where:
bonds (distance) C4'-P energy: -27.166
bonds (distance) P-C4' energy: -33.056
flat angles C4'-P-C4' energy: -32.485
flat angles P-C4'-P energy: -23.938
tors. eta vs tors. theta energy: -49.992
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: 8
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -579.893347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.893347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.010065 (E_RNA)
where:
Base-Base interactions energy: -415.833
where: short stacking energy: -162.149
Base-Backbone interact. energy: -0.281
local terms energy: -166.889670
where:
bonds (distance) C4'-P energy: -32.168
bonds (distance) P-C4' energy: -28.114
flat angles C4'-P-C4' energy: -30.428
flat angles P-C4'-P energy: -26.406
tors. eta vs tors. theta energy: -49.772
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.993 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -565.857184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.857184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.932151 (E_RNA)
where:
Base-Base interactions energy: -405.169
where: short stacking energy: -154.760
Base-Backbone interact. energy: -0.437
local terms energy: -160.325842
where:
bonds (distance) C4'-P energy: -32.532
bonds (distance) P-C4' energy: -28.498
flat angles C4'-P-C4' energy: -30.901
flat angles P-C4'-P energy: -23.795
tors. eta vs tors. theta energy: -44.600
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: 6
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -527.295302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.295302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.598712 (E_RNA)
where:
Base-Base interactions energy: -393.865
where: short stacking energy: -146.382
Base-Backbone interact. energy: -0.218
local terms energy: -133.515734
where:
bonds (distance) C4'-P energy: -18.513
bonds (distance) P-C4' energy: -27.235
flat angles C4'-P-C4' energy: -32.062
flat angles P-C4'-P energy: -18.384
tors. eta vs tors. theta energy: -37.321
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -522.058333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.058333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.507158 (E_RNA)
where:
Base-Base interactions energy: -382.865
where: short stacking energy: -143.815
Base-Backbone interact. energy: 2.685
local terms energy: -142.327172
where:
bonds (distance) C4'-P energy: -26.135
bonds (distance) P-C4' energy: -26.034
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -20.549
tors. eta vs tors. theta energy: -38.599
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -536.268011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.268011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.627372 (E_RNA)
where:
Base-Base interactions energy: -399.138
where: short stacking energy: -152.807
Base-Backbone interact. energy: 5.357
local terms energy: -142.847036
where:
bonds (distance) C4'-P energy: -25.078
bonds (distance) P-C4' energy: -31.858
flat angles C4'-P-C4' energy: -30.894
flat angles P-C4'-P energy: -19.634
tors. eta vs tors. theta energy: -35.383
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: 2
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -491.934387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.934387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.480008 (E_RNA)
where:
Base-Base interactions energy: -374.541
where: short stacking energy: -143.697
Base-Backbone interact. energy: 0.252
local terms energy: -118.191480
where:
bonds (distance) C4'-P energy: -19.986
bonds (distance) P-C4' energy: -25.299
flat angles C4'-P-C4' energy: -23.474
flat angles P-C4'-P energy: -13.804
tors. eta vs tors. theta energy: -35.628
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -493.432076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.432076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.760697 (E_RNA)
where:
Base-Base interactions energy: -374.144
where: short stacking energy: -142.961
Base-Backbone interact. energy: -0.459
local terms energy: -122.157653
where:
bonds (distance) C4'-P energy: -22.746
bonds (distance) P-C4' energy: -23.391
flat angles C4'-P-C4' energy: -25.588
flat angles P-C4'-P energy: -16.037
tors. eta vs tors. theta energy: -34.395
Dist. restrs. and SS energy: 3.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -474.109585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.109585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.835427 (E_RNA)
where:
Base-Base interactions energy: -354.375
where: short stacking energy: -125.984
Base-Backbone interact. energy: 0.595
local terms energy: -121.056121
where:
bonds (distance) C4'-P energy: -23.207
bonds (distance) P-C4' energy: -22.989
flat angles C4'-P-C4' energy: -28.687
flat angles P-C4'-P energy: -12.968
tors. eta vs tors. theta energy: -33.204
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: 1
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -455.551433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.551433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.009487 (E_RNA)
where:
Base-Base interactions energy: -332.075
where: short stacking energy: -118.344
Base-Backbone interact. energy: 0.319
local terms energy: -127.584975
where:
bonds (distance) C4'-P energy: -25.338
bonds (distance) P-C4' energy: -20.558
flat angles C4'-P-C4' energy: -26.785
flat angles P-C4'-P energy: -18.206
tors. eta vs tors. theta energy: -36.697
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.331 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -581.837820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.837820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.905807 (E_RNA)
where:
Base-Base interactions energy: -416.562
where: short stacking energy: -166.900
Base-Backbone interact. energy: -0.003
local terms energy: -165.341069
where:
bonds (distance) C4'-P energy: -28.748
bonds (distance) P-C4' energy: -28.772
flat angles C4'-P-C4' energy: -32.795
flat angles P-C4'-P energy: -26.320
tors. eta vs tors. theta energy: -48.706
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -577.597852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.597852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.006650 (E_RNA)
where:
Base-Base interactions energy: -414.109
where: short stacking energy: -159.864
Base-Backbone interact. energy: -0.001
local terms energy: -163.994921
where:
bonds (distance) C4'-P energy: -26.425
bonds (distance) P-C4' energy: -34.554
flat angles C4'-P-C4' energy: -28.976
flat angles P-C4'-P energy: -28.892
tors. eta vs tors. theta energy: -45.148
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -572.683858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.683858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.957763 (E_RNA)
where:
Base-Base interactions energy: -411.597
where: short stacking energy: -162.311
Base-Backbone interact. energy: -0.044
local terms energy: -161.317257
where:
bonds (distance) C4'-P energy: -28.057
bonds (distance) P-C4' energy: -27.935
flat angles C4'-P-C4' energy: -31.924
flat angles P-C4'-P energy: -24.618
tors. eta vs tors. theta energy: -48.784
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -516.288459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.288459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.924580 (E_RNA)
where:
Base-Base interactions energy: -374.849
where: short stacking energy: -141.248
Base-Backbone interact. energy: 0.755
local terms energy: -142.830466
where:
bonds (distance) C4'-P energy: -24.893
bonds (distance) P-C4' energy: -24.233
flat angles C4'-P-C4' energy: -32.648
flat angles P-C4'-P energy: -21.657
tors. eta vs tors. theta energy: -39.400
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: 5, replica: 6
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -522.552074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.552074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.398694 (E_RNA)
where:
Base-Base interactions energy: -382.070
where: short stacking energy: -139.437
Base-Backbone interact. energy: 0.258
local terms energy: -141.586060
where:
bonds (distance) C4'-P energy: -26.571
bonds (distance) P-C4' energy: -28.604
flat angles C4'-P-C4' energy: -27.133
flat angles P-C4'-P energy: -19.626
tors. eta vs tors. theta energy: -39.652
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -517.779033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.779033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.150845 (E_RNA)
where:
Base-Base interactions energy: -370.407
where: short stacking energy: -138.402
Base-Backbone interact. energy: 0.774
local terms energy: -148.517172
where:
bonds (distance) C4'-P energy: -32.081
bonds (distance) P-C4' energy: -21.335
flat angles C4'-P-C4' energy: -30.166
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -41.420
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -499.672679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.672679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.398230 (E_RNA)
where:
Base-Base interactions energy: -370.894
where: short stacking energy: -136.795
Base-Backbone interact. energy: 1.253
local terms energy: -131.757551
where:
bonds (distance) C4'-P energy: -26.490
bonds (distance) P-C4' energy: -22.966
flat angles C4'-P-C4' energy: -25.060
flat angles P-C4'-P energy: -22.271
tors. eta vs tors. theta energy: -34.970
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -482.330310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.330310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.005503 (E_RNA)
where:
Base-Base interactions energy: -356.254
where: short stacking energy: -130.996
Base-Backbone interact. energy: 1.217
local terms energy: -129.968482
where:
bonds (distance) C4'-P energy: -17.537
bonds (distance) P-C4' energy: -25.964
flat angles C4'-P-C4' energy: -30.242
flat angles P-C4'-P energy: -20.419
tors. eta vs tors. theta energy: -35.806
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: 9, replica: 10
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -475.961074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.961074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.730052 (E_RNA)
where:
Base-Base interactions energy: -354.933
where: short stacking energy: -130.564
Base-Backbone interact. energy: 3.530
local terms energy: -127.326832
where:
bonds (distance) C4'-P energy: -26.864
bonds (distance) P-C4' energy: -16.679
flat angles C4'-P-C4' energy: -25.491
flat angles P-C4'-P energy: -22.437
tors. eta vs tors. theta energy: -35.856
Dist. restrs. and SS energy: 2.769 (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: 1
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -462.000407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.000407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.485174 (E_RNA)
where:
Base-Base interactions energy: -335.581
where: short stacking energy: -109.446
Base-Backbone interact. energy: -0.366
local terms energy: -127.586105
where:
bonds (distance) C4'-P energy: -21.056
bonds (distance) P-C4' energy: -28.464
flat angles C4'-P-C4' energy: -25.691
flat angles P-C4'-P energy: -16.018
tors. eta vs tors. theta energy: -36.357
Dist. restrs. and SS energy: 0.485 (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: 7
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -586.169779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.169779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.232609 (E_RNA)
where:
Base-Base interactions energy: -417.902
where: short stacking energy: -168.394
Base-Backbone interact. energy: -0.241
local terms energy: -168.089415
where:
bonds (distance) C4'-P energy: -30.943
bonds (distance) P-C4' energy: -25.925
flat angles C4'-P-C4' energy: -34.124
flat angles P-C4'-P energy: -26.304
tors. eta vs tors. theta energy: -50.794
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: 8
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -574.359860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.359860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.546724 (E_RNA)
where:
Base-Base interactions energy: -410.414
where: short stacking energy: -157.983
Base-Backbone interact. energy: -0.240
local terms energy: -163.892899
where:
bonds (distance) C4'-P energy: -27.812
bonds (distance) P-C4' energy: -31.786
flat angles C4'-P-C4' energy: -34.083
flat angles P-C4'-P energy: -22.196
tors. eta vs tors. theta energy: -48.017
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -568.896341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.896341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.117722 (E_RNA)
where:
Base-Base interactions energy: -416.035
where: short stacking energy: -162.008
Base-Backbone interact. energy: -0.021
local terms energy: -153.061547
where:
bonds (distance) C4'-P energy: -24.163
bonds (distance) P-C4' energy: -29.654
flat angles C4'-P-C4' energy: -29.862
flat angles P-C4'-P energy: -21.086
tors. eta vs tors. theta energy: -48.297
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -511.823233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.823233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.368271 (E_RNA)
where:
Base-Base interactions energy: -370.555
where: short stacking energy: -135.552
Base-Backbone interact. energy: -0.467
local terms energy: -141.507792
where:
bonds (distance) C4'-P energy: -29.849
bonds (distance) P-C4' energy: -26.656
flat angles C4'-P-C4' energy: -30.876
flat angles P-C4'-P energy: -17.460
tors. eta vs tors. theta energy: -36.666
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -521.386942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.386942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.248564 (E_RNA)
where:
Base-Base interactions energy: -388.462
where: short stacking energy: -149.103
Base-Backbone interact. energy: 4.391
local terms energy: -138.177258
where:
bonds (distance) C4'-P energy: -22.515
bonds (distance) P-C4' energy: -28.589
flat angles C4'-P-C4' energy: -26.039
flat angles P-C4'-P energy: -22.068
tors. eta vs tors. theta energy: -38.968
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: 6, replica: 6
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -517.451631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.451631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.321186 (E_RNA)
where:
Base-Base interactions energy: -382.084
where: short stacking energy: -145.616
Base-Backbone interact. energy: -0.358
local terms energy: -135.878663
where:
bonds (distance) C4'-P energy: -23.189
bonds (distance) P-C4' energy: -26.500
flat angles C4'-P-C4' energy: -30.270
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -33.967
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -504.570256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.570256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.916112 (E_RNA)
where:
Base-Base interactions energy: -373.433
where: short stacking energy: -136.580
Base-Backbone interact. energy: -1.301
local terms energy: -130.181952
where:
bonds (distance) C4'-P energy: -22.156
bonds (distance) P-C4' energy: -24.024
flat angles C4'-P-C4' energy: -23.548
flat angles P-C4'-P energy: -23.224
tors. eta vs tors. theta energy: -37.230
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -506.880828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.880828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.669729 (E_RNA)
where:
Base-Base interactions energy: -371.799
where: short stacking energy: -143.900
Base-Backbone interact. energy: 1.107
local terms energy: -136.978036
where:
bonds (distance) C4'-P energy: -26.894
bonds (distance) P-C4' energy: -22.231
flat angles C4'-P-C4' energy: -27.896
flat angles P-C4'-P energy: -26.368
tors. eta vs tors. theta energy: -33.590
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -491.034666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.034666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.039042 (E_RNA)
where:
Base-Base interactions energy: -361.135
where: short stacking energy: -132.625
Base-Backbone interact. energy: 0.224
local terms energy: -131.127658
where:
bonds (distance) C4'-P energy: -23.468
bonds (distance) P-C4' energy: -24.773
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -10.106
tors. eta vs tors. theta energy: -40.189
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -465.870406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.870406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.507294 (E_RNA)
where:
Base-Base interactions energy: -339.707
where: short stacking energy: -124.546
Base-Backbone interact. energy: -0.457
local terms energy: -126.343217
where:
bonds (distance) C4'-P energy: -23.408
bonds (distance) P-C4' energy: -20.382
flat angles C4'-P-C4' energy: -30.930
flat angles P-C4'-P energy: -19.236
tors. eta vs tors. theta energy: -32.389
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -585.625991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.625991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.834589 (E_RNA)
where:
Base-Base interactions energy: -425.741
where: short stacking energy: -171.835
Base-Backbone interact. energy: -0.002
local terms energy: -160.091859
where:
bonds (distance) C4'-P energy: -24.486
bonds (distance) P-C4' energy: -30.970
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -24.563
tors. eta vs tors. theta energy: -50.425
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -579.643398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.643398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.027403 (E_RNA)
where:
Base-Base interactions energy: -417.540
where: short stacking energy: -161.174
Base-Backbone interact. energy: -0.001
local terms energy: -162.486909
where:
bonds (distance) C4'-P energy: -31.100
bonds (distance) P-C4' energy: -31.752
flat angles C4'-P-C4' energy: -28.713
flat angles P-C4'-P energy: -22.385
tors. eta vs tors. theta energy: -48.536
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -572.420361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.420361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.466634 (E_RNA)
where:
Base-Base interactions energy: -413.148
where: short stacking energy: -164.493
Base-Backbone interact. energy: -0.559
local terms energy: -158.760343
where:
bonds (distance) C4'-P energy: -25.870
bonds (distance) P-C4' energy: -29.698
flat angles C4'-P-C4' energy: -32.666
flat angles P-C4'-P energy: -23.551
tors. eta vs tors. theta energy: -46.975
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: 4, replica: 4
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -522.957035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.957035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.568604 (E_RNA)
where:
Base-Base interactions energy: -385.626
where: short stacking energy: -147.924
Base-Backbone interact. energy: 2.150
local terms energy: -141.091991
where:
bonds (distance) C4'-P energy: -28.898
bonds (distance) P-C4' energy: -27.323
flat angles C4'-P-C4' energy: -23.605
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -38.321
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -495.214536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.214536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.793890 (E_RNA)
where:
Base-Base interactions energy: -366.243
where: short stacking energy: -142.369
Base-Backbone interact. energy: -0.362
local terms energy: -129.189136
where:
bonds (distance) C4'-P energy: -21.234
bonds (distance) P-C4' energy: -26.099
flat angles C4'-P-C4' energy: -27.951
flat angles P-C4'-P energy: -18.434
tors. eta vs tors. theta energy: -35.471
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -506.227141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.227141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.838810 (E_RNA)
where:
Base-Base interactions energy: -366.731
where: short stacking energy: -145.681
Base-Backbone interact. energy: 0.581
local terms energy: -140.688933
where:
bonds (distance) C4'-P energy: -28.011
bonds (distance) P-C4' energy: -26.716
flat angles C4'-P-C4' energy: -28.032
flat angles P-C4'-P energy: -21.431
tors. eta vs tors. theta energy: -36.499
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: 2
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -505.916902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.916902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.628317 (E_RNA)
where:
Base-Base interactions energy: -371.167
where: short stacking energy: -138.345
Base-Backbone interact. energy: 1.477
local terms energy: -136.938322
where:
bonds (distance) C4'-P energy: -24.950
bonds (distance) P-C4' energy: -29.326
flat angles C4'-P-C4' energy: -32.648
flat angles P-C4'-P energy: -13.658
tors. eta vs tors. theta energy: -36.357
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: 9
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -469.100971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.100971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.292647 (E_RNA)
where:
Base-Base interactions energy: -349.574
where: short stacking energy: -128.911
Base-Backbone interact. energy: 1.570
local terms energy: -124.289420
where:
bonds (distance) C4'-P energy: -24.716
bonds (distance) P-C4' energy: -26.326
flat angles C4'-P-C4' energy: -24.933
flat angles P-C4'-P energy: -15.979
tors. eta vs tors. theta energy: -32.337
Dist. restrs. and SS energy: 3.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -484.070811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.070811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.837985 (E_RNA)
where:
Base-Base interactions energy: -354.251
where: short stacking energy: -130.627
Base-Backbone interact. energy: 3.256
local terms energy: -133.842480
where:
bonds (distance) C4'-P energy: -29.498
bonds (distance) P-C4' energy: -19.766
flat angles C4'-P-C4' energy: -27.113
flat angles P-C4'-P energy: -20.814
tors. eta vs tors. theta energy: -36.652
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -461.116591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.116591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.972737 (E_RNA)
where:
Base-Base interactions energy: -342.866
where: short stacking energy: -131.519
Base-Backbone interact. energy: -0.515
local terms energy: -122.591451
where:
bonds (distance) C4'-P energy: -20.762
bonds (distance) P-C4' energy: -20.247
flat angles C4'-P-C4' energy: -29.847
flat angles P-C4'-P energy: -18.081
tors. eta vs tors. theta energy: -33.654
Dist. restrs. and SS energy: 4.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -587.787458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.787458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.889608 (E_RNA)
where:
Base-Base interactions energy: -420.310
where: short stacking energy: -168.108
Base-Backbone interact. energy: -0.588
local terms energy: -166.991829
where:
bonds (distance) C4'-P energy: -26.520
bonds (distance) P-C4' energy: -28.734
flat angles C4'-P-C4' energy: -34.752
flat angles P-C4'-P energy: -25.491
tors. eta vs tors. theta energy: -51.495
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -590.609685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.609685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.677721 (E_RNA)
where:
Base-Base interactions energy: -426.670
where: short stacking energy: -167.319
Base-Backbone interact. energy: -0.122
local terms energy: -163.885721
where:
bonds (distance) C4'-P energy: -28.185
bonds (distance) P-C4' energy: -27.271
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -26.459
tors. eta vs tors. theta energy: -51.882
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: 8
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -566.935231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.935231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.999596 (E_RNA)
where:
Base-Base interactions energy: -406.116
where: short stacking energy: -160.993
Base-Backbone interact. energy: -0.041
local terms energy: -160.842169
where:
bonds (distance) C4'-P energy: -28.134
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -33.500
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -46.708
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: 4
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -534.082824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.082824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.695421 (E_RNA)
where:
Base-Base interactions energy: -394.539
where: short stacking energy: -147.774
Base-Backbone interact. energy: -0.213
local terms energy: -139.944151
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -30.486
flat angles C4'-P-C4' energy: -27.726
flat angles P-C4'-P energy: -19.314
tors. eta vs tors. theta energy: -38.365
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: 5, replica: 6
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -521.934108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.934108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.293260 (E_RNA)
where:
Base-Base interactions energy: -384.171
where: short stacking energy: -154.993
Base-Backbone interact. energy: -0.893
local terms energy: -137.229459
where:
bonds (distance) C4'-P energy: -25.190
bonds (distance) P-C4' energy: -22.745
flat angles C4'-P-C4' energy: -32.295
flat angles P-C4'-P energy: -18.409
tors. eta vs tors. theta energy: -38.590
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: 5
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -483.794322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.794322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.266488 (E_RNA)
where:
Base-Base interactions energy: -362.477
where: short stacking energy: -128.762
Base-Backbone interact. energy: 0.618
local terms energy: -122.407711
where:
bonds (distance) C4'-P energy: -13.695
bonds (distance) P-C4' energy: -28.460
flat angles C4'-P-C4' energy: -29.032
flat angles P-C4'-P energy: -21.842
tors. eta vs tors. theta energy: -29.379
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -509.432048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.432048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.470625 (E_RNA)
where:
Base-Base interactions energy: -372.692
where: short stacking energy: -135.924
Base-Backbone interact. energy: 1.798
local terms energy: -139.576383
where:
bonds (distance) C4'-P energy: -29.417
bonds (distance) P-C4' energy: -26.835
flat angles C4'-P-C4' energy: -21.549
flat angles P-C4'-P energy: -21.556
tors. eta vs tors. theta energy: -40.220
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -481.286803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.286803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.198024 (E_RNA)
where:
Base-Base interactions energy: -367.664
where: short stacking energy: -134.680
Base-Backbone interact. energy: -0.033
local terms energy: -114.500400
where:
bonds (distance) C4'-P energy: -27.785
bonds (distance) P-C4' energy: -14.397
flat angles C4'-P-C4' energy: -24.967
flat angles P-C4'-P energy: -15.483
tors. eta vs tors. theta energy: -31.869
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -456.011825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.011825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.357204 (E_RNA)
where:
Base-Base interactions energy: -349.100
where: short stacking energy: -134.196
Base-Backbone interact. energy: 0.805
local terms energy: -110.755545
where:
bonds (distance) C4'-P energy: -24.572
bonds (distance) P-C4' energy: -11.232
flat angles C4'-P-C4' energy: -25.879
flat angles P-C4'-P energy: -15.926
tors. eta vs tors. theta energy: -33.146
Dist. restrs. and SS energy: 2.345 (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: 10
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -449.096534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.096534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.322808 (E_RNA)
where:
Base-Base interactions energy: -325.521
where: short stacking energy: -121.935
Base-Backbone interact. energy: -0.310
local terms energy: -127.492354
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -20.303
flat angles C4'-P-C4' energy: -30.454
flat angles P-C4'-P energy: -19.656
tors. eta vs tors. theta energy: -31.962
Dist. restrs. and SS energy: 4.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -589.790065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.790065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.883060 (E_RNA)
where:
Base-Base interactions energy: -432.503
where: short stacking energy: -171.540
Base-Backbone interact. energy: -0.006
local terms energy: -157.471307
where:
bonds (distance) C4'-P energy: -30.450
bonds (distance) P-C4' energy: -22.231
flat angles C4'-P-C4' energy: -33.151
flat angles P-C4'-P energy: -20.494
tors. eta vs tors. theta energy: -51.145
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -583.139304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.139304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.259075 (E_RNA)
where:
Base-Base interactions energy: -420.416
where: short stacking energy: -166.135
Base-Backbone interact. energy: -0.331
local terms energy: -162.511989
where:
bonds (distance) C4'-P energy: -29.145
bonds (distance) P-C4' energy: -23.642
flat angles C4'-P-C4' energy: -35.589
flat angles P-C4'-P energy: -26.091
tors. eta vs tors. theta energy: -48.045
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -565.440098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.440098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.337976 (E_RNA)
where:
Base-Base interactions energy: -412.311
where: short stacking energy: -165.263
Base-Backbone interact. energy: -0.004
local terms energy: -154.022779
where:
bonds (distance) C4'-P energy: -29.368
bonds (distance) P-C4' energy: -28.828
flat angles C4'-P-C4' energy: -33.392
flat angles P-C4'-P energy: -19.330
tors. eta vs tors. theta energy: -43.105
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: 4, replica: 6
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -536.239518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.239518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.829709 (E_RNA)
where:
Base-Base interactions energy: -391.583
where: short stacking energy: -148.214
Base-Backbone interact. energy: -1.425
local terms energy: -144.904404
where:
bonds (distance) C4'-P energy: -28.636
bonds (distance) P-C4' energy: -22.463
flat angles C4'-P-C4' energy: -33.576
flat angles P-C4'-P energy: -23.240
tors. eta vs tors. theta energy: -36.989
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -501.952124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.952124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.326593 (E_RNA)
where:
Base-Base interactions energy: -359.136
where: short stacking energy: -134.211
Base-Backbone interact. energy: -0.411
local terms energy: -142.779012
where:
bonds (distance) C4'-P energy: -26.587
bonds (distance) P-C4' energy: -28.046
flat angles C4'-P-C4' energy: -32.819
flat angles P-C4'-P energy: -19.639
tors. eta vs tors. theta energy: -35.688
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: 5
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -501.865052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.865052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.210465 (E_RNA)
where:
Base-Base interactions energy: -367.023
where: short stacking energy: -138.625
Base-Backbone interact. energy: 3.341
local terms energy: -138.528987
where:
bonds (distance) C4'-P energy: -28.139
bonds (distance) P-C4' energy: -20.955
flat angles C4'-P-C4' energy: -28.046
flat angles P-C4'-P energy: -24.105
tors. eta vs tors. theta energy: -37.284
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: 2
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -508.539391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.539391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.424688 (E_RNA)
where:
Base-Base interactions energy: -376.552
where: short stacking energy: -145.785
Base-Backbone interact. energy: 0.293
local terms energy: -133.165602
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -21.711
flat angles C4'-P-C4' energy: -29.498
flat angles P-C4'-P energy: -16.969
tors. eta vs tors. theta energy: -39.514
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -482.644494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.644494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.557831 (E_RNA)
where:
Base-Base interactions energy: -347.878
where: short stacking energy: -126.079
Base-Backbone interact. energy: 2.717
local terms energy: -138.524496
where:
bonds (distance) C4'-P energy: -19.582
bonds (distance) P-C4' energy: -27.406
flat angles C4'-P-C4' energy: -29.637
flat angles P-C4'-P energy: -23.063
tors. eta vs tors. theta energy: -38.837
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -464.897082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.897082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.714236 (E_RNA)
where:
Base-Base interactions energy: -350.087
where: short stacking energy: -124.416
Base-Backbone interact. energy: -0.597
local terms energy: -119.030000
where:
bonds (distance) C4'-P energy: -28.707
bonds (distance) P-C4' energy: -21.721
flat angles C4'-P-C4' energy: -24.776
flat angles P-C4'-P energy: -15.644
tors. eta vs tors. theta energy: -28.181
Dist. restrs. and SS energy: 4.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -463.480618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.480618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.254665 (E_RNA)
where:
Base-Base interactions energy: -342.805
where: short stacking energy: -131.997
Base-Backbone interact. energy: -0.648
local terms energy: -121.802312
where:
bonds (distance) C4'-P energy: -14.459
bonds (distance) P-C4' energy: -28.075
flat angles C4'-P-C4' energy: -27.835
flat angles P-C4'-P energy: -16.107
tors. eta vs tors. theta energy: -35.326
Dist. restrs. and SS energy: 1.774 (S_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: 160
Temperature: 0.900000
Total energy: -587.188740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.188740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.470511 (E_RNA)
where:
Base-Base interactions energy: -419.771
where: short stacking energy: -171.266
Base-Backbone interact. energy: -0.003
local terms energy: -167.696800
where:
bonds (distance) C4'-P energy: -25.341
bonds (distance) P-C4' energy: -33.282
flat angles C4'-P-C4' energy: -34.399
flat angles P-C4'-P energy: -25.542
tors. eta vs tors. theta energy: -49.133
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: 2, replica: 7
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -588.548889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.548889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.623422 (E_RNA)
where:
Base-Base interactions energy: -430.060
where: short stacking energy: -171.746
Base-Backbone interact. energy: -0.160
local terms energy: -158.402618
where:
bonds (distance) C4'-P energy: -28.695
bonds (distance) P-C4' energy: -23.436
flat angles C4'-P-C4' energy: -31.717
flat angles P-C4'-P energy: -24.625
tors. eta vs tors. theta energy: -49.929
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -570.577969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.577969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.073280 (E_RNA)
where:
Base-Base interactions energy: -409.608
where: short stacking energy: -158.109
Base-Backbone interact. energy: -0.073
local terms energy: -161.392721
where:
bonds (distance) C4'-P energy: -26.625
bonds (distance) P-C4' energy: -28.289
flat angles C4'-P-C4' energy: -34.839
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -48.451
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: 4, replica: 6
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -534.417583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.417583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.340230 (E_RNA)
where:
Base-Base interactions energy: -392.273
where: short stacking energy: -147.661
Base-Backbone interact. energy: -0.113
local terms energy: -142.954227
where:
bonds (distance) C4'-P energy: -23.630
bonds (distance) P-C4' energy: -22.862
flat angles C4'-P-C4' energy: -32.675
flat angles P-C4'-P energy: -24.621
tors. eta vs tors. theta energy: -39.166
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -514.700360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.700360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.960130 (E_RNA)
where:
Base-Base interactions energy: -383.182
where: short stacking energy: -137.930
Base-Backbone interact. energy: 2.138
local terms energy: -133.915994
where:
bonds (distance) C4'-P energy: -21.459
bonds (distance) P-C4' energy: -25.894
flat angles C4'-P-C4' energy: -28.303
flat angles P-C4'-P energy: -18.509
tors. eta vs tors. theta energy: -39.751
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -529.338841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.338841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.046017 (E_RNA)
where:
Base-Base interactions energy: -376.896
where: short stacking energy: -146.911
Base-Backbone interact. energy: -1.410
local terms energy: -151.739755
where:
bonds (distance) C4'-P energy: -28.871
bonds (distance) P-C4' energy: -28.054
flat angles C4'-P-C4' energy: -34.587
flat angles P-C4'-P energy: -23.257
tors. eta vs tors. theta energy: -36.971
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -495.677791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.677791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.590335 (E_RNA)
where:
Base-Base interactions energy: -361.562
where: short stacking energy: -142.324
Base-Backbone interact. energy: -0.421
local terms energy: -134.607976
where:
bonds (distance) C4'-P energy: -26.831
bonds (distance) P-C4' energy: -24.446
flat angles C4'-P-C4' energy: -32.707
flat angles P-C4'-P energy: -14.453
tors. eta vs tors. theta energy: -36.171
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -500.671157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.671157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.222838 (E_RNA)
where:
Base-Base interactions energy: -369.004
where: short stacking energy: -133.252
Base-Backbone interact. energy: 1.779
local terms energy: -133.998070
where:
bonds (distance) C4'-P energy: -22.453
bonds (distance) P-C4' energy: -24.533
flat angles C4'-P-C4' energy: -27.448
flat angles P-C4'-P energy: -21.266
tors. eta vs tors. theta energy: -38.297
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -473.272914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.272914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.356992 (E_RNA)
where:
Base-Base interactions energy: -347.182
where: short stacking energy: -135.255
Base-Backbone interact. energy: 1.166
local terms energy: -132.341062
where:
bonds (distance) C4'-P energy: -23.486
bonds (distance) P-C4' energy: -30.513
flat angles C4'-P-C4' energy: -29.895
flat angles P-C4'-P energy: -12.022
tors. eta vs tors. theta energy: -36.425
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: 10, replica: 9
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -454.892372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.892372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.240917 (E_RNA)
where:
Base-Base interactions energy: -347.160
where: short stacking energy: -125.385
Base-Backbone interact. energy: 2.170
local terms energy: -116.250283
where:
bonds (distance) C4'-P energy: -24.674
bonds (distance) P-C4' energy: -23.617
flat angles C4'-P-C4' energy: -26.755
flat angles P-C4'-P energy: -10.815
tors. eta vs tors. theta energy: -30.389
Dist. restrs. and SS energy: 6.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -583.079174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.079174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.279734 (E_RNA)
where:
Base-Base interactions energy: -418.058
where: short stacking energy: -169.820
Base-Backbone interact. energy: -0.139
local terms energy: -166.113993
where:
bonds (distance) C4'-P energy: -33.207
bonds (distance) P-C4' energy: -25.569
flat angles C4'-P-C4' energy: -34.459
flat angles P-C4'-P energy: -20.883
tors. eta vs tors. theta energy: -51.996
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -589.614818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.614818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.708182 (E_RNA)
where:
Base-Base interactions energy: -420.665
where: short stacking energy: -167.790
Base-Backbone interact. energy: -0.001
local terms energy: -169.041534
where:
bonds (distance) C4'-P energy: -29.807
bonds (distance) P-C4' energy: -28.440
flat angles C4'-P-C4' energy: -33.945
flat angles P-C4'-P energy: -24.711
tors. eta vs tors. theta energy: -52.138
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -573.606845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.606845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.913128 (E_RNA)
where:
Base-Base interactions energy: -417.668
where: short stacking energy: -165.612
Base-Backbone interact. energy: -0.001
local terms energy: -157.361218
where:
bonds (distance) C4'-P energy: -32.021
bonds (distance) P-C4' energy: -26.710
flat angles C4'-P-C4' energy: -30.433
flat angles P-C4'-P energy: -21.943
tors. eta vs tors. theta energy: -46.254
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -524.472509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.472509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.840708 (E_RNA)
where:
Base-Base interactions energy: -392.608
where: short stacking energy: -145.808
Base-Backbone interact. energy: -0.705
local terms energy: -131.527726
where:
bonds (distance) C4'-P energy: -17.917
bonds (distance) P-C4' energy: -26.321
flat angles C4'-P-C4' energy: -30.509
flat angles P-C4'-P energy: -19.872
tors. eta vs tors. theta energy: -36.909
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: 6
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -518.902966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.902966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.619842 (E_RNA)
where:
Base-Base interactions energy: -378.144
where: short stacking energy: -143.525
Base-Backbone interact. energy: -0.565
local terms energy: -140.911176
where:
bonds (distance) C4'-P energy: -24.426
bonds (distance) P-C4' energy: -26.535
flat angles C4'-P-C4' energy: -28.958
flat angles P-C4'-P energy: -22.871
tors. eta vs tors. theta energy: -38.122
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -533.147841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.147841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.493471 (E_RNA)
where:
Base-Base interactions energy: -384.990
where: short stacking energy: -149.444
Base-Backbone interact. energy: -1.470
local terms energy: -147.033265
where:
bonds (distance) C4'-P energy: -26.535
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -32.577
flat angles P-C4'-P energy: -20.463
tors. eta vs tors. theta energy: -39.400
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: 1
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -481.784777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.784777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.314443 (E_RNA)
where:
Base-Base interactions energy: -351.103
where: short stacking energy: -131.908
Base-Backbone interact. energy: 1.969
local terms energy: -135.181048
where:
bonds (distance) C4'-P energy: -22.144
bonds (distance) P-C4' energy: -23.501
flat angles C4'-P-C4' energy: -32.660
flat angles P-C4'-P energy: -17.861
tors. eta vs tors. theta energy: -39.015
Dist. restrs. and SS energy: 2.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -474.147876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.147876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.821539 (E_RNA)
where:
Base-Base interactions energy: -347.985
where: short stacking energy: -135.989
Base-Backbone interact. energy: -0.799
local terms energy: -129.037605
where:
bonds (distance) C4'-P energy: -20.546
bonds (distance) P-C4' energy: -27.379
flat angles C4'-P-C4' energy: -23.991
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -36.050
Dist. restrs. and SS energy: 3.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -482.490850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.490850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.006630 (E_RNA)
where:
Base-Base interactions energy: -348.129
where: short stacking energy: -126.088
Base-Backbone interact. energy: -0.600
local terms energy: -135.277759
where:
bonds (distance) C4'-P energy: -25.738
bonds (distance) P-C4' energy: -29.677
flat angles C4'-P-C4' energy: -26.032
flat angles P-C4'-P energy: -20.069
tors. eta vs tors. theta energy: -33.762
Dist. restrs. and SS energy: 1.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -468.028517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.028517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.074249 (E_RNA)
where:
Base-Base interactions energy: -368.820
where: short stacking energy: -139.888
Base-Backbone interact. energy: 0.355
local terms energy: -100.609050
where:
bonds (distance) C4'-P energy: -1.884
bonds (distance) P-C4' energy: -25.794
flat angles C4'-P-C4' energy: -27.826
flat angles P-C4'-P energy: -14.332
tors. eta vs tors. theta energy: -30.774
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: 1, replica: 8
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -582.176266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.176266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.277978 (E_RNA)
where:
Base-Base interactions energy: -418.955
where: short stacking energy: -167.046
Base-Backbone interact. energy: -0.293
local terms energy: -164.009176
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -33.251
flat angles C4'-P-C4' energy: -31.982
flat angles P-C4'-P energy: -25.375
tors. eta vs tors. theta energy: -48.260
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -578.920654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.920654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.294524 (E_RNA)
where:
Base-Base interactions energy: -412.537
where: short stacking energy: -172.325
Base-Backbone interact. energy: -0.046
local terms energy: -166.712056
where:
bonds (distance) C4'-P energy: -30.835
bonds (distance) P-C4' energy: -26.873
flat angles C4'-P-C4' energy: -33.626
flat angles P-C4'-P energy: -23.910
tors. eta vs tors. theta energy: -51.469
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -566.223996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.223996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.491946 (E_RNA)
where:
Base-Base interactions energy: -410.666
where: short stacking energy: -158.262
Base-Backbone interact. energy: -0.042
local terms energy: -155.783127
where:
bonds (distance) C4'-P energy: -27.661
bonds (distance) P-C4' energy: -28.542
flat angles C4'-P-C4' energy: -28.960
flat angles P-C4'-P energy: -22.727
tors. eta vs tors. theta energy: -47.893
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: 5
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -527.347535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.347535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.560739 (E_RNA)
where:
Base-Base interactions energy: -380.778
where: short stacking energy: -143.061
Base-Backbone interact. energy: 0.318
local terms energy: -148.654878
where:
bonds (distance) C4'-P energy: -24.195
bonds (distance) P-C4' energy: -33.116
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -21.369
tors. eta vs tors. theta energy: -38.890
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -541.032549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.032549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.146557 (E_RNA)
where:
Base-Base interactions energy: -394.742
where: short stacking energy: -153.610
Base-Backbone interact. energy: -0.257
local terms energy: -146.146894
where:
bonds (distance) C4'-P energy: -26.460
bonds (distance) P-C4' energy: -27.214
flat angles C4'-P-C4' energy: -30.687
flat angles P-C4'-P energy: -24.523
tors. eta vs tors. theta energy: -37.264
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -528.707244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.707244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.126404 (E_RNA)
where:
Base-Base interactions energy: -388.365
where: short stacking energy: -149.436
Base-Backbone interact. energy: 0.135
local terms energy: -141.050824
where:
bonds (distance) C4'-P energy: -18.745
bonds (distance) P-C4' energy: -32.206
flat angles C4'-P-C4' energy: -28.312
flat angles P-C4'-P energy: -23.891
tors. eta vs tors. theta energy: -37.896
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -493.648667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.648667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.051252 (E_RNA)
where:
Base-Base interactions energy: -370.344
where: short stacking energy: -147.100
Base-Backbone interact. energy: -0.404
local terms energy: -128.303768
where:
bonds (distance) C4'-P energy: -22.445
bonds (distance) P-C4' energy: -26.652
flat angles C4'-P-C4' energy: -24.480
flat angles P-C4'-P energy: -19.948
tors. eta vs tors. theta energy: -34.778
Dist. restrs. and SS energy: 5.403 (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: 1
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -491.822167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.822167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.962440 (E_RNA)
where:
Base-Base interactions energy: -356.849
where: short stacking energy: -127.826
Base-Backbone interact. energy: 0.650
local terms energy: -136.763603
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -23.694
flat angles C4'-P-C4' energy: -34.358
flat angles P-C4'-P energy: -18.941
tors. eta vs tors. theta energy: -35.788
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -490.818816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.818816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.773751 (E_RNA)
where:
Base-Base interactions energy: -360.454
where: short stacking energy: -137.127
Base-Backbone interact. energy: -1.474
local terms energy: -129.845468
where:
bonds (distance) C4'-P energy: -18.407
bonds (distance) P-C4' energy: -28.131
flat angles C4'-P-C4' energy: -32.786
flat angles P-C4'-P energy: -18.665
tors. eta vs tors. theta energy: -31.857
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -479.871339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.871339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.385784 (E_RNA)
where:
Base-Base interactions energy: -355.559
where: short stacking energy: -136.984
Base-Backbone interact. energy: -0.580
local terms energy: -125.245969
where:
bonds (distance) C4'-P energy: -21.114
bonds (distance) P-C4' energy: -22.226
flat angles C4'-P-C4' energy: -24.082
flat angles P-C4'-P energy: -21.423
tors. eta vs tors. theta energy: -36.400
Dist. restrs. and SS energy: 1.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -585.667578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.667578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.718912 (E_RNA)
where:
Base-Base interactions energy: -416.999
where: short stacking energy: -161.911
Base-Backbone interact. energy: -0.581
local terms energy: -168.139759
where:
bonds (distance) C4'-P energy: -31.993
bonds (distance) P-C4' energy: -28.976
flat angles C4'-P-C4' energy: -31.309
flat angles P-C4'-P energy: -28.900
tors. eta vs tors. theta energy: -46.962
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -578.775590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.775590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.909038 (E_RNA)
where:
Base-Base interactions energy: -422.815
where: short stacking energy: -167.806
Base-Backbone interact. energy: -0.045
local terms energy: -156.049056
where:
bonds (distance) C4'-P energy: -28.715
bonds (distance) P-C4' energy: -30.624
flat angles C4'-P-C4' energy: -33.053
flat angles P-C4'-P energy: -19.562
tors. eta vs tors. theta energy: -44.095
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: 7
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -566.272050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.272050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.750430 (E_RNA)
where:
Base-Base interactions energy: -409.939
where: short stacking energy: -156.908
Base-Backbone interact. energy: -0.066
local terms energy: -156.745358
where:
bonds (distance) C4'-P energy: -24.435
bonds (distance) P-C4' energy: -31.408
flat angles C4'-P-C4' energy: -30.729
flat angles P-C4'-P energy: -22.864
tors. eta vs tors. theta energy: -47.309
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -535.628113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.628113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.881893 (E_RNA)
where:
Base-Base interactions energy: -391.375
where: short stacking energy: -150.616
Base-Backbone interact. energy: 0.614
local terms energy: -145.120440
where:
bonds (distance) C4'-P energy: -25.063
bonds (distance) P-C4' energy: -25.992
flat angles C4'-P-C4' energy: -32.204
flat angles P-C4'-P energy: -22.444
tors. eta vs tors. theta energy: -39.417
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -514.229182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.229182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.624550 (E_RNA)
where:
Base-Base interactions energy: -377.701
where: short stacking energy: -141.260
Base-Backbone interact. energy: 2.341
local terms energy: -140.264564
where:
bonds (distance) C4'-P energy: -27.064
bonds (distance) P-C4' energy: -26.973
flat angles C4'-P-C4' energy: -26.580
flat angles P-C4'-P energy: -22.872
tors. eta vs tors. theta energy: -36.776
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -513.749131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.749131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.426328 (E_RNA)
where:
Base-Base interactions energy: -367.737
where: short stacking energy: -145.431
Base-Backbone interact. energy: 0.205
local terms energy: -147.895175
where:
bonds (distance) C4'-P energy: -24.656
bonds (distance) P-C4' energy: -31.227
flat angles C4'-P-C4' energy: -32.414
flat angles P-C4'-P energy: -19.003
tors. eta vs tors. theta energy: -40.596
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -509.577769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.577769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.056087 (E_RNA)
where:
Base-Base interactions energy: -375.382
where: short stacking energy: -144.818
Base-Backbone interact. energy: 0.265
local terms energy: -135.084554
where:
bonds (distance) C4'-P energy: -26.200
bonds (distance) P-C4' energy: -30.259
flat angles C4'-P-C4' energy: -25.096
flat angles P-C4'-P energy: -19.221
tors. eta vs tors. theta energy: -34.308
Dist. restrs. and SS energy: 0.478 (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: 9
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -489.757828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.757828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.765277 (E_RNA)
where:
Base-Base interactions energy: -366.778
where: short stacking energy: -132.033
Base-Backbone interact. energy: 1.892
local terms energy: -125.879806
where:
bonds (distance) C4'-P energy: -23.120
bonds (distance) P-C4' energy: -24.095
flat angles C4'-P-C4' energy: -25.418
flat angles P-C4'-P energy: -18.594
tors. eta vs tors. theta energy: -34.653
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -484.815803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.815803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.266889 (E_RNA)
where:
Base-Base interactions energy: -358.259
where: short stacking energy: -128.496
Base-Backbone interact. energy: 3.982
local terms energy: -132.406045
where:
bonds (distance) C4'-P energy: -23.494
bonds (distance) P-C4' energy: -28.278
flat angles C4'-P-C4' energy: -25.901
flat angles P-C4'-P energy: -19.180
tors. eta vs tors. theta energy: -35.553
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -458.494092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.494092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.439669 (E_RNA)
where:
Base-Base interactions energy: -350.130
where: short stacking energy: -127.796
Base-Backbone interact. energy: 0.747
local terms energy: -110.056640
where:
bonds (distance) C4'-P energy: -20.480
bonds (distance) P-C4' energy: -18.374
flat angles C4'-P-C4' energy: -25.858
flat angles P-C4'-P energy: -13.250
tors. eta vs tors. theta energy: -32.095
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -588.196703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.196703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.673321 (E_RNA)
where:
Base-Base interactions energy: -424.381
where: short stacking energy: -169.865
Base-Backbone interact. energy: -0.011
local terms energy: -164.281340
where:
bonds (distance) C4'-P energy: -27.367
bonds (distance) P-C4' energy: -31.753
flat angles C4'-P-C4' energy: -31.127
flat angles P-C4'-P energy: -22.930
tors. eta vs tors. theta energy: -51.104
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: 3
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -578.402278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.402278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.536641 (E_RNA)
where:
Base-Base interactions energy: -416.546
where: short stacking energy: -160.811
Base-Backbone interact. energy: 0.053
local terms energy: -162.044019
where:
bonds (distance) C4'-P energy: -26.639
bonds (distance) P-C4' energy: -31.744
flat angles C4'-P-C4' energy: -32.853
flat angles P-C4'-P energy: -22.712
tors. eta vs tors. theta energy: -48.096
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: 164
Temperature: 1.000000
Total energy: -561.449275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.449275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.872401 (E_RNA)
where:
Base-Base interactions energy: -404.611
where: short stacking energy: -163.847
Base-Backbone interact. energy: -0.063
local terms energy: -157.198145
where:
bonds (distance) C4'-P energy: -25.037
bonds (distance) P-C4' energy: -26.503
flat angles C4'-P-C4' energy: -31.376
flat angles P-C4'-P energy: -27.600
tors. eta vs tors. theta energy: -46.681
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -533.138235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.138235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.951948 (E_RNA)
where:
Base-Base interactions energy: -391.008
where: short stacking energy: -145.798
Base-Backbone interact. energy: -0.160
local terms energy: -142.784367
where:
bonds (distance) C4'-P energy: -27.179
bonds (distance) P-C4' energy: -24.491
flat angles C4'-P-C4' energy: -31.938
flat angles P-C4'-P energy: -21.635
tors. eta vs tors. theta energy: -37.542
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: 10
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -502.290900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.290900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.281250 (E_RNA)
where:
Base-Base interactions energy: -381.928
where: short stacking energy: -141.949
Base-Backbone interact. energy: 0.772
local terms energy: -122.124916
where:
bonds (distance) C4'-P energy: -24.737
bonds (distance) P-C4' energy: -18.609
flat angles C4'-P-C4' energy: -26.895
flat angles P-C4'-P energy: -14.516
tors. eta vs tors. theta energy: -37.368
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: 6, replica: 5
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -495.282274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.282274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.706363 (E_RNA)
where:
Base-Base interactions energy: -359.937
where: short stacking energy: -134.451
Base-Backbone interact. energy: 1.155
local terms energy: -137.924954
where:
bonds (distance) C4'-P energy: -25.808
bonds (distance) P-C4' energy: -31.216
flat angles C4'-P-C4' energy: -26.220
flat angles P-C4'-P energy: -17.959
tors. eta vs tors. theta energy: -36.722
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: 7, replica: 9
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -493.318841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.318841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.813661 (E_RNA)
where:
Base-Base interactions energy: -368.661
where: short stacking energy: -134.603
Base-Backbone interact. energy: -0.051
local terms energy: -125.100955
where:
bonds (distance) C4'-P energy: -21.380
bonds (distance) P-C4' energy: -25.596
flat angles C4'-P-C4' energy: -26.003
flat angles P-C4'-P energy: -17.309
tors. eta vs tors. theta energy: -34.813
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -475.988456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.988456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.695198 (E_RNA)
where:
Base-Base interactions energy: -360.322
where: short stacking energy: -127.469
Base-Backbone interact. energy: 0.353
local terms energy: -116.725461
where:
bonds (distance) C4'-P energy: -19.300
bonds (distance) P-C4' energy: -23.516
flat angles C4'-P-C4' energy: -28.140
flat angles P-C4'-P energy: -12.434
tors. eta vs tors. theta energy: -33.335
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: 9, replica: 1
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -488.950014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.950014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.233721 (E_RNA)
where:
Base-Base interactions energy: -370.666
where: short stacking energy: -144.154
Base-Backbone interact. energy: 0.794
local terms energy: -126.011756
where:
bonds (distance) C4'-P energy: -18.720
bonds (distance) P-C4' energy: -26.371
flat angles C4'-P-C4' energy: -23.231
flat angles P-C4'-P energy: -19.022
tors. eta vs tors. theta energy: -38.669
Dist. restrs. and SS energy: 2.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.650 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -470.344383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.344383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.448451 (E_RNA)
where:
Base-Base interactions energy: -349.526
where: short stacking energy: -132.138
Base-Backbone interact. energy: -0.497
local terms energy: -122.425268
where:
bonds (distance) C4'-P energy: -17.316
bonds (distance) P-C4' energy: -27.739
flat angles C4'-P-C4' energy: -24.283
flat angles P-C4'-P energy: -19.714
tors. eta vs tors. theta energy: -33.373
Dist. restrs. and SS energy: 2.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -583.030341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.030341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.138613 (E_RNA)
where:
Base-Base interactions energy: -420.063
where: short stacking energy: -165.732
Base-Backbone interact. energy: -0.414
local terms energy: -162.661880
where:
bonds (distance) C4'-P energy: -30.441
bonds (distance) P-C4' energy: -27.951
flat angles C4'-P-C4' energy: -31.833
flat angles P-C4'-P energy: -23.662
tors. eta vs tors. theta energy: -48.775
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: 165
Temperature: 0.950000
Total energy: -589.601332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.601332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.878472 (E_RNA)
where:
Base-Base interactions energy: -424.543
where: short stacking energy: -167.660
Base-Backbone interact. energy: -0.414
local terms energy: -164.921420
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -25.974
flat angles C4'-P-C4' energy: -35.044
flat angles P-C4'-P energy: -26.148
tors. eta vs tors. theta energy: -51.030
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -560.103293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.103293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.633513 (E_RNA)
where:
Base-Base interactions energy: -413.943
where: short stacking energy: -160.910
Base-Backbone interact. energy: -0.212
local terms energy: -146.478906
where:
bonds (distance) C4'-P energy: -25.564
bonds (distance) P-C4' energy: -22.758
flat angles C4'-P-C4' energy: -32.230
flat angles P-C4'-P energy: -21.069
tors. eta vs tors. theta energy: -44.859
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: 4, replica: 10
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -528.602630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.602630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.815192 (E_RNA)
where:
Base-Base interactions energy: -380.243
where: short stacking energy: -151.490
Base-Backbone interact. energy: -0.737
local terms energy: -147.835475
where:
bonds (distance) C4'-P energy: -26.705
bonds (distance) P-C4' energy: -26.196
flat angles C4'-P-C4' energy: -32.868
flat angles P-C4'-P energy: -21.294
tors. eta vs tors. theta energy: -40.772
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: 4
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -528.242330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.242330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.565812 (E_RNA)
where:
Base-Base interactions energy: -377.242
where: short stacking energy: -145.285
Base-Backbone interact. energy: -1.761
local terms energy: -149.562426
where:
bonds (distance) C4'-P energy: -26.605
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -32.159
flat angles P-C4'-P energy: -24.959
tors. eta vs tors. theta energy: -38.020
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -497.496578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.496578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.459573 (E_RNA)
where:
Base-Base interactions energy: -369.407
where: short stacking energy: -138.753
Base-Backbone interact. energy: 1.367
local terms energy: -130.670033
where:
bonds (distance) C4'-P energy: -25.454
bonds (distance) P-C4' energy: -25.053
flat angles C4'-P-C4' energy: -28.526
flat angles P-C4'-P energy: -18.579
tors. eta vs tors. theta energy: -33.057
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -494.878736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.878736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.663824 (E_RNA)
where:
Base-Base interactions energy: -355.544
where: short stacking energy: -127.575
Base-Backbone interact. energy: 1.286
local terms energy: -141.405881
where:
bonds (distance) C4'-P energy: -23.464
bonds (distance) P-C4' energy: -27.836
flat angles C4'-P-C4' energy: -34.152
flat angles P-C4'-P energy: -19.075
tors. eta vs tors. theta energy: -36.879
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: 8, replica: 6
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -494.295796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.295796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.608265 (E_RNA)
where:
Base-Base interactions energy: -371.503
where: short stacking energy: -143.131
Base-Backbone interact. energy: -0.970
local terms energy: -123.135380
where:
bonds (distance) C4'-P energy: -22.173
bonds (distance) P-C4' energy: -23.465
flat angles C4'-P-C4' energy: -24.073
flat angles P-C4'-P energy: -15.655
tors. eta vs tors. theta energy: -37.769
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -500.169132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.169132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.201538 (E_RNA)
where:
Base-Base interactions energy: -354.408
where: short stacking energy: -138.029
Base-Backbone interact. energy: 0.836
local terms energy: -148.418353
where:
bonds (distance) C4'-P energy: -28.847
bonds (distance) P-C4' energy: -26.916
flat angles C4'-P-C4' energy: -30.431
flat angles P-C4'-P energy: -22.388
tors. eta vs tors. theta energy: -39.837
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -486.383169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.383169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.272908 (E_RNA)
where:
Base-Base interactions energy: -375.021
where: short stacking energy: -137.507
Base-Backbone interact. energy: 1.937
local terms energy: -114.188903
where:
bonds (distance) C4'-P energy: -16.186
bonds (distance) P-C4' energy: -19.705
flat angles C4'-P-C4' energy: -26.184
flat angles P-C4'-P energy: -16.942
tors. eta vs tors. theta energy: -35.172
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: 1, replica: 3
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -586.827880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.827880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.887892 (E_RNA)
where:
Base-Base interactions energy: -427.267
where: short stacking energy: -169.856
Base-Backbone interact. energy: -0.281
local terms energy: -159.339880
where:
bonds (distance) C4'-P energy: -28.855
bonds (distance) P-C4' energy: -27.873
flat angles C4'-P-C4' energy: -30.882
flat angles P-C4'-P energy: -24.939
tors. eta vs tors. theta energy: -46.790
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: 8
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -577.932537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.932537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.093448 (E_RNA)
where:
Base-Base interactions energy: -412.794
where: short stacking energy: -165.501
Base-Backbone interact. energy: -0.284
local terms energy: -165.015236
where:
bonds (distance) C4'-P energy: -28.602
bonds (distance) P-C4' energy: -30.041
flat angles C4'-P-C4' energy: -32.399
flat angles P-C4'-P energy: -25.282
tors. eta vs tors. theta energy: -48.691
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: 7
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -568.626060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.626060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.720993 (E_RNA)
where:
Base-Base interactions energy: -420.777
where: short stacking energy: -165.931
Base-Backbone interact. energy: -0.161
local terms energy: -147.783337
where:
bonds (distance) C4'-P energy: -21.116
bonds (distance) P-C4' energy: -22.801
flat angles C4'-P-C4' energy: -31.215
flat angles P-C4'-P energy: -27.321
tors. eta vs tors. theta energy: -45.330
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: 10
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -515.068272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.068272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.463034 (E_RNA)
where:
Base-Base interactions energy: -384.182
where: short stacking energy: -148.137
Base-Backbone interact. energy: 1.302
local terms energy: -134.582506
where:
bonds (distance) C4'-P energy: -25.184
bonds (distance) P-C4' energy: -22.776
flat angles C4'-P-C4' energy: -28.505
flat angles P-C4'-P energy: -18.715
tors. eta vs tors. theta energy: -39.403
Dist. restrs. and SS energy: 2.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -516.668825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.668825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.164603 (E_RNA)
where:
Base-Base interactions energy: -381.888
where: short stacking energy: -141.257
Base-Backbone interact. energy: -0.702
local terms energy: -134.574521
where:
bonds (distance) C4'-P energy: -25.389
bonds (distance) P-C4' energy: -23.961
flat angles C4'-P-C4' energy: -31.351
flat angles P-C4'-P energy: -19.904
tors. eta vs tors. theta energy: -33.970
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -506.247961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.247961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.013948 (E_RNA)
where:
Base-Base interactions energy: -375.687
where: short stacking energy: -140.345
Base-Backbone interact. energy: -0.073
local terms energy: -131.253937
where:
bonds (distance) C4'-P energy: -16.865
bonds (distance) P-C4' energy: -27.571
flat angles C4'-P-C4' energy: -30.516
flat angles P-C4'-P energy: -22.502
tors. eta vs tors. theta energy: -33.799
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -509.496999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.496999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.948717 (E_RNA)
where:
Base-Base interactions energy: -368.408
where: short stacking energy: -138.997
Base-Backbone interact. energy: 3.536
local terms energy: -145.076613
where:
bonds (distance) C4'-P energy: -27.319
bonds (distance) P-C4' energy: -31.642
flat angles C4'-P-C4' energy: -31.738
flat angles P-C4'-P energy: -16.988
tors. eta vs tors. theta energy: -37.389
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: 8, replica: 6
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -478.378572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.378572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.435356 (E_RNA)
where:
Base-Base interactions energy: -354.791
where: short stacking energy: -133.745
Base-Backbone interact. energy: 3.035
local terms energy: -129.321190
where:
bonds (distance) C4'-P energy: -22.819
bonds (distance) P-C4' energy: -23.751
flat angles C4'-P-C4' energy: -28.113
flat angles P-C4'-P energy: -18.240
tors. eta vs tors. theta energy: -36.398
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -487.017062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.017062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.127546 (E_RNA)
where:
Base-Base interactions energy: -358.878
where: short stacking energy: -134.729
Base-Backbone interact. energy: -1.947
local terms energy: -128.302516
where:
bonds (distance) C4'-P energy: -21.552
bonds (distance) P-C4' energy: -20.600
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -18.326
tors. eta vs tors. theta energy: -35.646
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -465.661167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.661167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.586734 (E_RNA)
where:
Base-Base interactions energy: -342.459
where: short stacking energy: -120.382
Base-Backbone interact. energy: 1.338
local terms energy: -128.755280
where:
bonds (distance) C4'-P energy: -22.225
bonds (distance) P-C4' energy: -27.700
flat angles C4'-P-C4' energy: -18.813
flat angles P-C4'-P energy: -23.369
tors. eta vs tors. theta energy: -36.649
Dist. restrs. and SS energy: 2.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -576.211261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.211261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.479366 (E_RNA)
where:
Base-Base interactions energy: -416.297
where: short stacking energy: -169.405
Base-Backbone interact. energy: -0.025
local terms energy: -160.158039
where:
bonds (distance) C4'-P energy: -28.085
bonds (distance) P-C4' energy: -27.580
flat angles C4'-P-C4' energy: -31.503
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -50.107
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: 167
Temperature: 0.950000
Total energy: -583.929336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.929336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.075446 (E_RNA)
where:
Base-Base interactions energy: -427.282
where: short stacking energy: -167.757
Base-Backbone interact. energy: -0.575
local terms energy: -156.218666
where:
bonds (distance) C4'-P energy: -22.823
bonds (distance) P-C4' energy: -27.709
flat angles C4'-P-C4' energy: -31.273
flat angles P-C4'-P energy: -26.470
tors. eta vs tors. theta energy: -47.943
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: 8
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -567.865205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.865205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.029652 (E_RNA)
where:
Base-Base interactions energy: -417.955
where: short stacking energy: -162.805
Base-Backbone interact. energy: -0.042
local terms energy: -150.324994
where:
bonds (distance) C4'-P energy: -23.010
bonds (distance) P-C4' energy: -26.920
flat angles C4'-P-C4' energy: -31.751
flat angles P-C4'-P energy: -21.254
tors. eta vs tors. theta energy: -47.390
Dist. restrs. and SS energy: 0.164 (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: 4
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -537.062225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.062225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.194637 (E_RNA)
where:
Base-Base interactions energy: -394.881
where: short stacking energy: -147.171
Base-Backbone interact. energy: -0.875
local terms energy: -141.438494
where:
bonds (distance) C4'-P energy: -29.543
bonds (distance) P-C4' energy: -28.800
flat angles C4'-P-C4' energy: -30.111
flat angles P-C4'-P energy: -16.353
tors. eta vs tors. theta energy: -36.632
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: 10
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -508.276155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.276155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.780472 (E_RNA)
where:
Base-Base interactions energy: -362.566
where: short stacking energy: -140.123
Base-Backbone interact. energy: -0.229
local terms energy: -146.985002
where:
bonds (distance) C4'-P energy: -21.859
bonds (distance) P-C4' energy: -34.036
flat angles C4'-P-C4' energy: -30.532
flat angles P-C4'-P energy: -21.398
tors. eta vs tors. theta energy: -39.161
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -496.310305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.310305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.403404 (E_RNA)
where:
Base-Base interactions energy: -368.822
where: short stacking energy: -138.705
Base-Backbone interact. energy: 6.715
local terms energy: -142.982679
where:
bonds (distance) C4'-P energy: -31.778
bonds (distance) P-C4' energy: -25.657
flat angles C4'-P-C4' energy: -30.896
flat angles P-C4'-P energy: -21.425
tors. eta vs tors. theta energy: -33.227
Dist. restrs. and SS energy: 8.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -498.229720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.229720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.180335 (E_RNA)
where:
Base-Base interactions energy: -365.718
where: short stacking energy: -126.292
Base-Backbone interact. energy: -1.168
local terms energy: -132.294242
where:
bonds (distance) C4'-P energy: -26.719
bonds (distance) P-C4' energy: -24.119
flat angles C4'-P-C4' energy: -28.470
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -33.795
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -485.492152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.492152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.463137 (E_RNA)
where:
Base-Base interactions energy: -351.229
where: short stacking energy: -131.920
Base-Backbone interact. energy: -0.326
local terms energy: -134.907990
where:
bonds (distance) C4'-P energy: -25.166
bonds (distance) P-C4' energy: -30.673
flat angles C4'-P-C4' energy: -27.552
flat angles P-C4'-P energy: -15.684
tors. eta vs tors. theta energy: -35.832
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -457.505893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.505893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.823971 (E_RNA)
where:
Base-Base interactions energy: -345.413
where: short stacking energy: -124.200
Base-Backbone interact. energy: 2.584
local terms energy: -117.030780
where:
bonds (distance) C4'-P energy: -26.646
bonds (distance) P-C4' energy: -19.335
flat angles C4'-P-C4' energy: -26.434
flat angles P-C4'-P energy: -13.071
tors. eta vs tors. theta energy: -31.545
Dist. restrs. and SS energy: 2.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -459.449110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.449110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.000308 (E_RNA)
where:
Base-Base interactions energy: -343.141
where: short stacking energy: -133.989
Base-Backbone interact. energy: 1.494
local terms energy: -119.865734
where:
bonds (distance) C4'-P energy: -22.533
bonds (distance) P-C4' energy: -19.195
flat angles C4'-P-C4' energy: -22.864
flat angles P-C4'-P energy: -18.817
tors. eta vs tors. theta energy: -36.456
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -577.724750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.724750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.877857 (E_RNA)
where:
Base-Base interactions energy: -413.307
where: short stacking energy: -156.100
Base-Backbone interact. energy: -0.016
local terms energy: -164.553974
where:
bonds (distance) C4'-P energy: -29.432
bonds (distance) P-C4' energy: -27.657
flat angles C4'-P-C4' energy: -35.366
flat angles P-C4'-P energy: -24.491
tors. eta vs tors. theta energy: -47.609
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -576.830071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.830071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.086551 (E_RNA)
where:
Base-Base interactions energy: -419.547
where: short stacking energy: -168.514
Base-Backbone interact. energy: -0.320
local terms energy: -157.218985
where:
bonds (distance) C4'-P energy: -25.960
bonds (distance) P-C4' energy: -21.473
flat angles C4'-P-C4' energy: -35.774
flat angles P-C4'-P energy: -26.080
tors. eta vs tors. theta energy: -47.933
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: 8
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -568.269048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.269048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.522397 (E_RNA)
where:
Base-Base interactions energy: -414.782
where: short stacking energy: -165.622
Base-Backbone interact. energy: -0.000
local terms energy: -153.739699
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -21.235
flat angles C4'-P-C4' energy: -33.908
flat angles P-C4'-P energy: -25.185
tors. eta vs tors. theta energy: -48.548
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -531.712470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.712470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.273308 (E_RNA)
where:
Base-Base interactions energy: -383.398
where: short stacking energy: -142.610
Base-Backbone interact. energy: 3.635
local terms energy: -152.510507
where:
bonds (distance) C4'-P energy: -23.783
bonds (distance) P-C4' energy: -33.629
flat angles C4'-P-C4' energy: -33.488
flat angles P-C4'-P energy: -20.697
tors. eta vs tors. theta energy: -40.914
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: 5
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -508.232724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.232724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.385503 (E_RNA)
where:
Base-Base interactions energy: -379.008
where: short stacking energy: -134.909
Base-Backbone interact. energy: -0.041
local terms energy: -129.336107
where:
bonds (distance) C4'-P energy: -22.422
bonds (distance) P-C4' energy: -27.268
flat angles C4'-P-C4' energy: -25.254
flat angles P-C4'-P energy: -19.627
tors. eta vs tors. theta energy: -34.764
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: 6, replica: 10
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -500.759684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.759684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.029293 (E_RNA)
where:
Base-Base interactions energy: -360.635
where: short stacking energy: -141.428
Base-Backbone interact. energy: -0.420
local terms energy: -141.974248
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -22.810
flat angles C4'-P-C4' energy: -34.509
flat angles P-C4'-P energy: -21.390
tors. eta vs tors. theta energy: -38.415
Dist. restrs. and SS energy: 2.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -496.743428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.743428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.203445 (E_RNA)
where:
Base-Base interactions energy: -374.895
where: short stacking energy: -142.595
Base-Backbone interact. energy: -1.229
local terms energy: -124.079771
where:
bonds (distance) C4'-P energy: -24.455
bonds (distance) P-C4' energy: -20.621
flat angles C4'-P-C4' energy: -26.186
flat angles P-C4'-P energy: -15.636
tors. eta vs tors. theta energy: -37.181
Dist. restrs. and SS energy: 3.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -473.602531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.602531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.046814 (E_RNA)
where:
Base-Base interactions energy: -351.428
where: short stacking energy: -129.759
Base-Backbone interact. energy: -0.240
local terms energy: -123.379490
where:
bonds (distance) C4'-P energy: -19.102
bonds (distance) P-C4' energy: -23.595
flat angles C4'-P-C4' energy: -26.120
flat angles P-C4'-P energy: -20.252
tors. eta vs tors. theta energy: -34.310
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -476.108840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.108840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.293456 (E_RNA)
where:
Base-Base interactions energy: -363.751
where: short stacking energy: -134.962
Base-Backbone interact. energy: 6.700
local terms energy: -120.242193
where:
bonds (distance) C4'-P energy: -20.542
bonds (distance) P-C4' energy: -13.134
flat angles C4'-P-C4' energy: -30.368
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -35.105
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -449.963444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.963444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.713425 (E_RNA)
where:
Base-Base interactions energy: -338.620
where: short stacking energy: -125.494
Base-Backbone interact. energy: -0.906
local terms energy: -119.541446
where:
bonds (distance) C4'-P energy: -22.313
bonds (distance) P-C4' energy: -23.024
flat angles C4'-P-C4' energy: -23.407
flat angles P-C4'-P energy: -17.769
tors. eta vs tors. theta energy: -33.028
Dist. restrs. and SS energy: 7.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -584.798750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.798750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.053698 (E_RNA)
where:
Base-Base interactions energy: -420.071
where: short stacking energy: -165.816
Base-Backbone interact. energy: -0.002
local terms energy: -164.980630
where:
bonds (distance) C4'-P energy: -27.746
bonds (distance) P-C4' energy: -28.667
flat angles C4'-P-C4' energy: -33.271
flat angles P-C4'-P energy: -24.591
tors. eta vs tors. theta energy: -50.705
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -575.356031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.356031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.485819 (E_RNA)
where:
Base-Base interactions energy: -412.103
where: short stacking energy: -163.709
Base-Backbone interact. energy: -0.304
local terms energy: -163.078446
where:
bonds (distance) C4'-P energy: -28.264
bonds (distance) P-C4' energy: -27.946
flat angles C4'-P-C4' energy: -33.484
flat angles P-C4'-P energy: -22.022
tors. eta vs tors. theta energy: -51.362
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -567.420320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.420320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.708724 (E_RNA)
where:
Base-Base interactions energy: -410.918
where: short stacking energy: -161.322
Base-Backbone interact. energy: -0.085
local terms energy: -156.705559
where:
bonds (distance) C4'-P energy: -27.881
bonds (distance) P-C4' energy: -27.085
flat angles C4'-P-C4' energy: -31.050
flat angles P-C4'-P energy: -22.679
tors. eta vs tors. theta energy: -48.009
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -531.524455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.524455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.301721 (E_RNA)
where:
Base-Base interactions energy: -390.015
where: short stacking energy: -148.316
Base-Backbone interact. energy: 1.028
local terms energy: -143.315015
where:
bonds (distance) C4'-P energy: -24.587
bonds (distance) P-C4' energy: -25.000
flat angles C4'-P-C4' energy: -31.239
flat angles P-C4'-P energy: -22.554
tors. eta vs tors. theta energy: -39.934
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -507.621966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.621966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.082944 (E_RNA)
where:
Base-Base interactions energy: -373.880
where: short stacking energy: -138.549
Base-Backbone interact. energy: -0.235
local terms energy: -133.968191
where:
bonds (distance) C4'-P energy: -27.855
bonds (distance) P-C4' energy: -26.490
flat angles C4'-P-C4' energy: -26.981
flat angles P-C4'-P energy: -18.381
tors. eta vs tors. theta energy: -34.260
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: 2
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -499.245128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.245128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.552591 (E_RNA)
where:
Base-Base interactions energy: -359.182
where: short stacking energy: -143.451
Base-Backbone interact. energy: -1.312
local terms energy: -140.058410
where:
bonds (distance) C4'-P energy: -27.608
bonds (distance) P-C4' energy: -25.597
flat angles C4'-P-C4' energy: -28.059
flat angles P-C4'-P energy: -20.005
tors. eta vs tors. theta energy: -38.789
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -486.494238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.494238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.717587 (E_RNA)
where:
Base-Base interactions energy: -357.279
where: short stacking energy: -135.114
Base-Backbone interact. energy: 1.427
local terms energy: -131.864736
where:
bonds (distance) C4'-P energy: -29.468
bonds (distance) P-C4' energy: -17.754
flat angles C4'-P-C4' energy: -30.318
flat angles P-C4'-P energy: -19.733
tors. eta vs tors. theta energy: -34.591
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -499.041949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.041949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.696191 (E_RNA)
where:
Base-Base interactions energy: -373.775
where: short stacking energy: -145.377
Base-Backbone interact. energy: 1.109
local terms energy: -127.178996
where:
bonds (distance) C4'-P energy: -16.969
bonds (distance) P-C4' energy: -22.810
flat angles C4'-P-C4' energy: -32.551
flat angles P-C4'-P energy: -17.268
tors. eta vs tors. theta energy: -37.582
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -493.282838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.282838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.630490 (E_RNA)
where:
Base-Base interactions energy: -365.953
where: short stacking energy: -134.233
Base-Backbone interact. energy: -0.033
local terms energy: -128.644552
where:
bonds (distance) C4'-P energy: -22.330
bonds (distance) P-C4' energy: -24.504
flat angles C4'-P-C4' energy: -28.571
flat angles P-C4'-P energy: -17.856
tors. eta vs tors. theta energy: -35.384
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: 169
Temperature: 1.350000
Total energy: -455.556553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.556553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.370654 (E_RNA)
where:
Base-Base interactions energy: -337.478
where: short stacking energy: -127.548
Base-Backbone interact. energy: -1.245
local terms energy: -120.647901
where:
bonds (distance) C4'-P energy: -18.027
bonds (distance) P-C4' energy: -25.341
flat angles C4'-P-C4' energy: -26.006
flat angles P-C4'-P energy: -13.817
tors. eta vs tors. theta energy: -37.457
Dist. restrs. and SS energy: 3.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -580.770866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.770866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.078237 (E_RNA)
where:
Base-Base interactions energy: -429.755
where: short stacking energy: -171.573
Base-Backbone interact. energy: -0.083
local terms energy: -151.240773
where:
bonds (distance) C4'-P energy: -27.075
bonds (distance) P-C4' energy: -23.289
flat angles C4'-P-C4' energy: -32.400
flat angles P-C4'-P energy: -20.348
tors. eta vs tors. theta energy: -48.128
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: 8
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -573.272859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.272859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.458344 (E_RNA)
where:
Base-Base interactions energy: -421.407
where: short stacking energy: -168.275
Base-Backbone interact. energy: -0.169
local terms energy: -151.883307
where:
bonds (distance) C4'-P energy: -27.370
bonds (distance) P-C4' energy: -24.805
flat angles C4'-P-C4' energy: -30.538
flat angles P-C4'-P energy: -21.637
tors. eta vs tors. theta energy: -47.533
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: 170
Temperature: 1.000000
Total energy: -581.292459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.292459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.568309 (E_RNA)
where:
Base-Base interactions energy: -419.281
where: short stacking energy: -167.810
Base-Backbone interact. energy: -0.028
local terms energy: -162.259654
where:
bonds (distance) C4'-P energy: -26.823
bonds (distance) P-C4' energy: -32.790
flat angles C4'-P-C4' energy: -32.232
flat angles P-C4'-P energy: -20.317
tors. eta vs tors. theta energy: -50.097
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: 4
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -540.904208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.904208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.527106 (E_RNA)
where:
Base-Base interactions energy: -391.482
where: short stacking energy: -150.899
Base-Backbone interact. energy: 3.810
local terms energy: -153.855351
where:
bonds (distance) C4'-P energy: -28.812
bonds (distance) P-C4' energy: -27.390
flat angles C4'-P-C4' energy: -34.034
flat angles P-C4'-P energy: -23.458
tors. eta vs tors. theta energy: -40.161
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -533.069731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.069731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.660435 (E_RNA)
where:
Base-Base interactions energy: -383.381
where: short stacking energy: -153.944
Base-Backbone interact. energy: -0.759
local terms energy: -149.520454
where:
bonds (distance) C4'-P energy: -26.372
bonds (distance) P-C4' energy: -28.517
flat angles C4'-P-C4' energy: -32.540
flat angles P-C4'-P energy: -19.329
tors. eta vs tors. theta energy: -42.763
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -501.999796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.999796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.524309 (E_RNA)
where:
Base-Base interactions energy: -370.072
where: short stacking energy: -136.723
Base-Backbone interact. energy: 0.675
local terms energy: -133.304736
where:
bonds (distance) C4'-P energy: -20.684
bonds (distance) P-C4' energy: -27.826
flat angles C4'-P-C4' energy: -25.996
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -35.611
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -520.418960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.418960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.071469 (E_RNA)
where:
Base-Base interactions energy: -386.549
where: short stacking energy: -145.610
Base-Backbone interact. energy: -0.006
local terms energy: -134.515980
where:
bonds (distance) C4'-P energy: -22.323
bonds (distance) P-C4' energy: -19.756
flat angles C4'-P-C4' energy: -30.761
flat angles P-C4'-P energy: -20.357
tors. eta vs tors. theta energy: -41.319
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -495.710597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.710597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.463659 (E_RNA)
where:
Base-Base interactions energy: -353.943
where: short stacking energy: -126.815
Base-Backbone interact. energy: -1.026
local terms energy: -141.494933
where:
bonds (distance) C4'-P energy: -25.761
bonds (distance) P-C4' energy: -28.868
flat angles C4'-P-C4' energy: -28.780
flat angles P-C4'-P energy: -22.738
tors. eta vs tors. theta energy: -35.347
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -478.500328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.500328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.986768 (E_RNA)
where:
Base-Base interactions energy: -352.964
where: short stacking energy: -134.943
Base-Backbone interact. energy: 0.138
local terms energy: -126.160469
where:
bonds (distance) C4'-P energy: -19.463
bonds (distance) P-C4' energy: -20.502
flat angles C4'-P-C4' energy: -28.481
flat angles P-C4'-P energy: -27.776
tors. eta vs tors. theta energy: -29.938
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -464.016878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.016878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.896678 (E_RNA)
where:
Base-Base interactions energy: -336.240
where: short stacking energy: -124.222
Base-Backbone interact. energy: -0.096
local terms energy: -135.340649
where:
bonds (distance) C4'-P energy: -23.991
bonds (distance) P-C4' energy: -30.338
flat angles C4'-P-C4' energy: -27.012
flat angles P-C4'-P energy: -15.998
tors. eta vs tors. theta energy: -38.003
Dist. restrs. and SS energy: 6.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -566.090581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.090581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.160090 (E_RNA)
where:
Base-Base interactions energy: -413.807
where: short stacking energy: -159.322
Base-Backbone interact. energy: -0.246
local terms energy: -152.107008
where:
bonds (distance) C4'-P energy: -27.995
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -25.598
tors. eta vs tors. theta energy: -41.863
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: 2, replica: 8
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -578.665198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.665198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.796909 (E_RNA)
where:
Base-Base interactions energy: -424.487
where: short stacking energy: -171.914
Base-Backbone interact. energy: -0.000
local terms energy: -154.309378
where:
bonds (distance) C4'-P energy: -22.111
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -33.159
flat angles P-C4'-P energy: -22.209
tors. eta vs tors. theta energy: -46.947
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: 7
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -575.984881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.984881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.136498 (E_RNA)
where:
Base-Base interactions energy: -420.205
where: short stacking energy: -168.331
Base-Backbone interact. energy: -0.007
local terms energy: -155.924724
where:
bonds (distance) C4'-P energy: -26.247
bonds (distance) P-C4' energy: -21.073
flat angles C4'-P-C4' energy: -31.219
flat angles P-C4'-P energy: -26.234
tors. eta vs tors. theta energy: -51.152
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -521.947157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.947157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.480344 (E_RNA)
where:
Base-Base interactions energy: -381.703
where: short stacking energy: -144.056
Base-Backbone interact. energy: 4.503
local terms energy: -145.281128
where:
bonds (distance) C4'-P energy: -23.808
bonds (distance) P-C4' energy: -28.551
flat angles C4'-P-C4' energy: -32.054
flat angles P-C4'-P energy: -24.784
tors. eta vs tors. theta energy: -36.084
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: 4
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -522.185422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.185422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.616670 (E_RNA)
where:
Base-Base interactions energy: -384.046
where: short stacking energy: -142.672
Base-Backbone interact. energy: -0.767
local terms energy: -137.803110
where:
bonds (distance) C4'-P energy: -22.315
bonds (distance) P-C4' energy: -31.254
flat angles C4'-P-C4' energy: -24.209
flat angles P-C4'-P energy: -24.027
tors. eta vs tors. theta energy: -35.998
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -516.912221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.912221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.075414 (E_RNA)
where:
Base-Base interactions energy: -378.427
where: short stacking energy: -152.067
Base-Backbone interact. energy: -1.043
local terms energy: -137.605737
where:
bonds (distance) C4'-P energy: -24.077
bonds (distance) P-C4' energy: -21.870
flat angles C4'-P-C4' energy: -30.718
flat angles P-C4'-P energy: -20.359
tors. eta vs tors. theta energy: -40.582
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -497.284978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.284978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.528568 (E_RNA)
where:
Base-Base interactions energy: -372.602
where: short stacking energy: -144.395
Base-Backbone interact. energy: 1.318
local terms energy: -127.244332
where:
bonds (distance) C4'-P energy: -23.479
bonds (distance) P-C4' energy: -23.851
flat angles C4'-P-C4' energy: -25.955
flat angles P-C4'-P energy: -20.049
tors. eta vs tors. theta energy: -33.910
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: 8, replica: 9
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -484.135787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.135787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.748434 (E_RNA)
where:
Base-Base interactions energy: -366.659
where: short stacking energy: -135.890
Base-Backbone interact. energy: 1.176
local terms energy: -121.266206
where:
bonds (distance) C4'-P energy: -24.274
bonds (distance) P-C4' energy: -22.806
flat angles C4'-P-C4' energy: -22.424
flat angles P-C4'-P energy: -16.740
tors. eta vs tors. theta energy: -35.022
Dist. restrs. and SS energy: 2.613 (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: 10
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -466.476956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.476956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.629001 (E_RNA)
where:
Base-Base interactions energy: -332.664
where: short stacking energy: -116.601
Base-Backbone interact. energy: -0.111
local terms energy: -135.853540
where:
bonds (distance) C4'-P energy: -20.363
bonds (distance) P-C4' energy: -26.930
flat angles C4'-P-C4' energy: -26.479
flat angles P-C4'-P energy: -24.674
tors. eta vs tors. theta energy: -37.407
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -451.549039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.549039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.024933 (E_RNA)
where:
Base-Base interactions energy: -328.285
where: short stacking energy: -115.114
Base-Backbone interact. energy: -0.628
local terms energy: -127.112124
where:
bonds (distance) C4'-P energy: -29.148
bonds (distance) P-C4' energy: -19.780
flat angles C4'-P-C4' energy: -21.430
flat angles P-C4'-P energy: -22.202
tors. eta vs tors. theta energy: -34.552
Dist. restrs. and SS energy: 4.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -576.467410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.467410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.684293 (E_RNA)
where:
Base-Base interactions energy: -418.834
where: short stacking energy: -166.385
Base-Backbone interact. energy: -0.014
local terms energy: -157.836182
where:
bonds (distance) C4'-P energy: -31.270
bonds (distance) P-C4' energy: -25.350
flat angles C4'-P-C4' energy: -31.839
flat angles P-C4'-P energy: -21.878
tors. eta vs tors. theta energy: -47.500
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -577.409741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.409741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.537253 (E_RNA)
where:
Base-Base interactions energy: -418.833
where: short stacking energy: -165.136
Base-Backbone interact. energy: -0.001
local terms energy: -159.410965
where:
bonds (distance) C4'-P energy: -25.377
bonds (distance) P-C4' energy: -29.752
flat angles C4'-P-C4' energy: -32.505
flat angles P-C4'-P energy: -26.952
tors. eta vs tors. theta energy: -44.825
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -571.827711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.827711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.196632 (E_RNA)
where:
Base-Base interactions energy: -411.169
where: short stacking energy: -159.978
Base-Backbone interact. energy: -0.067
local terms energy: -160.960881
where:
bonds (distance) C4'-P energy: -29.441
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -28.181
flat angles P-C4'-P energy: -25.366
tors. eta vs tors. theta energy: -49.482
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: 2
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -529.293109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.293109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.782270 (E_RNA)
where:
Base-Base interactions energy: -388.915
where: short stacking energy: -147.411
Base-Backbone interact. energy: -0.435
local terms energy: -140.431855
where:
bonds (distance) C4'-P energy: -21.894
bonds (distance) P-C4' energy: -27.680
flat angles C4'-P-C4' energy: -32.679
flat angles P-C4'-P energy: -23.377
tors. eta vs tors. theta energy: -34.803
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -534.678111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.678111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.815760 (E_RNA)
where:
Base-Base interactions energy: -397.833
where: short stacking energy: -151.857
Base-Backbone interact. energy: -0.004
local terms energy: -136.979003
where:
bonds (distance) C4'-P energy: -29.551
bonds (distance) P-C4' energy: -21.349
flat angles C4'-P-C4' energy: -30.325
flat angles P-C4'-P energy: -13.127
tors. eta vs tors. theta energy: -42.627
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: 6, replica: 4
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -515.625163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.625163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.920497 (E_RNA)
where:
Base-Base interactions energy: -373.320
where: short stacking energy: -138.074
Base-Backbone interact. energy: -0.352
local terms energy: -142.248210
where:
bonds (distance) C4'-P energy: -28.293
bonds (distance) P-C4' energy: -23.936
flat angles C4'-P-C4' energy: -32.264
flat angles P-C4'-P energy: -18.988
tors. eta vs tors. theta energy: -38.768
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: 7, replica: 9
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -500.037949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.037949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.336405 (E_RNA)
where:
Base-Base interactions energy: -371.319
where: short stacking energy: -143.290
Base-Backbone interact. energy: -0.594
local terms energy: -129.422743
where:
bonds (distance) C4'-P energy: -26.759
bonds (distance) P-C4' energy: -21.375
flat angles C4'-P-C4' energy: -24.927
flat angles P-C4'-P energy: -18.274
tors. eta vs tors. theta energy: -38.087
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: 8, replica: 5
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -490.435847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.435847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.463428 (E_RNA)
where:
Base-Base interactions energy: -361.961
where: short stacking energy: -131.479
Base-Backbone interact. energy: -0.315
local terms energy: -129.186987
where:
bonds (distance) C4'-P energy: -23.708
bonds (distance) P-C4' energy: -22.620
flat angles C4'-P-C4' energy: -27.608
flat angles P-C4'-P energy: -19.881
tors. eta vs tors. theta energy: -35.370
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -477.599041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.599041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.940524 (E_RNA)
where:
Base-Base interactions energy: -357.933
where: short stacking energy: -130.964
Base-Backbone interact. energy: -0.335
local terms energy: -124.462531
where:
bonds (distance) C4'-P energy: -15.735
bonds (distance) P-C4' energy: -27.571
flat angles C4'-P-C4' energy: -29.326
flat angles P-C4'-P energy: -18.892
tors. eta vs tors. theta energy: -32.938
Dist. restrs. and SS energy: 4.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -464.615363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.615363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.339936 (E_RNA)
where:
Base-Base interactions energy: -337.385
where: short stacking energy: -124.180
Base-Backbone interact. energy: 2.563
local terms energy: -131.517922
where:
bonds (distance) C4'-P energy: -21.809
bonds (distance) P-C4' energy: -19.945
flat angles C4'-P-C4' energy: -25.931
flat angles P-C4'-P energy: -26.212
tors. eta vs tors. theta energy: -37.621
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -581.466813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.466813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.946354 (E_RNA)
where:
Base-Base interactions energy: -415.519
where: short stacking energy: -162.923
Base-Backbone interact. energy: -0.319
local terms energy: -166.108240
where:
bonds (distance) C4'-P energy: -29.891
bonds (distance) P-C4' energy: -30.145
flat angles C4'-P-C4' energy: -34.957
flat angles P-C4'-P energy: -21.073
tors. eta vs tors. theta energy: -50.042
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -578.099074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.099074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.333629 (E_RNA)
where:
Base-Base interactions energy: -422.673
where: short stacking energy: -165.374
Base-Backbone interact. energy: -0.126
local terms energy: -155.534501
where:
bonds (distance) C4'-P energy: -23.047
bonds (distance) P-C4' energy: -28.155
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -25.847
tors. eta vs tors. theta energy: -47.782
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: 7
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -564.658883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.658883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.679149 (E_RNA)
where:
Base-Base interactions energy: -405.980
where: short stacking energy: -161.779
Base-Backbone interact. energy: -0.001
local terms energy: -158.697972
where:
bonds (distance) C4'-P energy: -28.816
bonds (distance) P-C4' energy: -23.965
flat angles C4'-P-C4' energy: -29.204
flat angles P-C4'-P energy: -26.931
tors. eta vs tors. theta energy: -49.782
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: 1
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -552.020840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.020840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.359804 (E_RNA)
where:
Base-Base interactions energy: -402.873
where: short stacking energy: -158.471
Base-Backbone interact. energy: -0.011
local terms energy: -149.475337
where:
bonds (distance) C4'-P energy: -27.589
bonds (distance) P-C4' energy: -24.589
flat angles C4'-P-C4' energy: -29.611
flat angles P-C4'-P energy: -20.819
tors. eta vs tors. theta energy: -46.867
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: 2
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -524.744937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.744937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.244132 (E_RNA)
where:
Base-Base interactions energy: -386.500
where: short stacking energy: -151.055
Base-Backbone interact. energy: 0.127
local terms energy: -138.871136
where:
bonds (distance) C4'-P energy: -21.245
bonds (distance) P-C4' energy: -29.249
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -20.483
tors. eta vs tors. theta energy: -35.450
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: 173
Temperature: 1.150000
Total energy: -510.385830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.385830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.812180 (E_RNA)
where:
Base-Base interactions energy: -384.327
where: short stacking energy: -143.521
Base-Backbone interact. energy: 2.513
local terms energy: -128.998170
where:
bonds (distance) C4'-P energy: -23.842
bonds (distance) P-C4' energy: -16.963
flat angles C4'-P-C4' energy: -29.445
flat angles P-C4'-P energy: -20.427
tors. eta vs tors. theta energy: -38.321
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: 9
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -506.725136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.725136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.017345 (E_RNA)
where:
Base-Base interactions energy: -379.757
where: short stacking energy: -143.708
Base-Backbone interact. energy: -0.426
local terms energy: -126.833838
where:
bonds (distance) C4'-P energy: -22.144
bonds (distance) P-C4' energy: -19.164
flat angles C4'-P-C4' energy: -26.438
flat angles P-C4'-P energy: -20.704
tors. eta vs tors. theta energy: -38.384
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: 6
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -496.186667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.186667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.096303 (E_RNA)
where:
Base-Base interactions energy: -357.991
where: short stacking energy: -137.936
Base-Backbone interact. energy: -0.440
local terms energy: -138.665889
where:
bonds (distance) C4'-P energy: -19.497
bonds (distance) P-C4' energy: -30.393
flat angles C4'-P-C4' energy: -28.277
flat angles P-C4'-P energy: -22.908
tors. eta vs tors. theta energy: -37.590
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -465.204126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.204126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.437784 (E_RNA)
where:
Base-Base interactions energy: -337.819
where: short stacking energy: -131.021
Base-Backbone interact. energy: 0.410
local terms energy: -129.028787
where:
bonds (distance) C4'-P energy: -28.119
bonds (distance) P-C4' energy: -25.344
flat angles C4'-P-C4' energy: -20.291
flat angles P-C4'-P energy: -19.712
tors. eta vs tors. theta energy: -35.563
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -437.853267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.853267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.339438 (E_RNA)
where:
Base-Base interactions energy: -329.569
where: short stacking energy: -119.340
Base-Backbone interact. energy: -0.098
local terms energy: -110.672411
where:
bonds (distance) C4'-P energy: -24.014
bonds (distance) P-C4' energy: -6.977
flat angles C4'-P-C4' energy: -26.279
flat angles P-C4'-P energy: -16.081
tors. eta vs tors. theta energy: -37.321
Dist. restrs. and SS energy: 2.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -588.118945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.118945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.457422 (E_RNA)
where:
Base-Base interactions energy: -417.373
where: short stacking energy: -160.829
Base-Backbone interact. energy: -0.057
local terms energy: -171.027288
where:
bonds (distance) C4'-P energy: -29.438
bonds (distance) P-C4' energy: -29.839
flat angles C4'-P-C4' energy: -34.825
flat angles P-C4'-P energy: -28.242
tors. eta vs tors. theta energy: -48.683
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: 3
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -570.268776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.268776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.631696 (E_RNA)
where:
Base-Base interactions energy: -424.041
where: short stacking energy: -169.963
Base-Backbone interact. energy: -0.026
local terms energy: -146.564568
where:
bonds (distance) C4'-P energy: -20.976
bonds (distance) P-C4' energy: -27.541
flat angles C4'-P-C4' energy: -27.526
flat angles P-C4'-P energy: -25.000
tors. eta vs tors. theta energy: -45.522
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: 174
Temperature: 1.000000
Total energy: -565.643038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.643038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.056202 (E_RNA)
where:
Base-Base interactions energy: -407.987
where: short stacking energy: -160.923
Base-Backbone interact. energy: -0.010
local terms energy: -158.059241
where:
bonds (distance) C4'-P energy: -24.462
bonds (distance) P-C4' energy: -28.126
flat angles C4'-P-C4' energy: -31.801
flat angles P-C4'-P energy: -26.416
tors. eta vs tors. theta energy: -47.254
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: 1
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -557.347537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.347537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.783100 (E_RNA)
where:
Base-Base interactions energy: -405.237
where: short stacking energy: -163.911
Base-Backbone interact. energy: -0.031
local terms energy: -152.858182
where:
bonds (distance) C4'-P energy: -24.639
bonds (distance) P-C4' energy: -24.591
flat angles C4'-P-C4' energy: -33.662
flat angles P-C4'-P energy: -21.978
tors. eta vs tors. theta energy: -47.988
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -517.019104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.019104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.140484 (E_RNA)
where:
Base-Base interactions energy: -377.732
where: short stacking energy: -142.349
Base-Backbone interact. energy: 1.730
local terms energy: -142.138099
where:
bonds (distance) C4'-P energy: -22.760
bonds (distance) P-C4' energy: -34.110
flat angles C4'-P-C4' energy: -27.417
flat angles P-C4'-P energy: -23.522
tors. eta vs tors. theta energy: -34.329
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -511.959710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.959710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.322387 (E_RNA)
where:
Base-Base interactions energy: -386.052
where: short stacking energy: -144.965
Base-Backbone interact. energy: -1.089
local terms energy: -125.181197
where:
bonds (distance) C4'-P energy: -16.042
bonds (distance) P-C4' energy: -28.433
flat angles C4'-P-C4' energy: -26.731
flat angles P-C4'-P energy: -19.239
tors. eta vs tors. theta energy: -34.737
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: 6
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -486.702253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.702253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.595130 (E_RNA)
where:
Base-Base interactions energy: -346.792
where: short stacking energy: -137.848
Base-Backbone interact. energy: -0.584
local terms energy: -141.219512
where:
bonds (distance) C4'-P energy: -24.590
bonds (distance) P-C4' energy: -23.866
flat angles C4'-P-C4' energy: -28.890
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -40.753
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -501.375294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.375294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.883532 (E_RNA)
where:
Base-Base interactions energy: -371.711
where: short stacking energy: -143.941
Base-Backbone interact. energy: 3.704
local terms energy: -133.876970
where:
bonds (distance) C4'-P energy: -26.326
bonds (distance) P-C4' energy: -30.342
flat angles C4'-P-C4' energy: -26.738
flat angles P-C4'-P energy: -16.900
tors. eta vs tors. theta energy: -33.571
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -489.276071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.276071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.979849 (E_RNA)
where:
Base-Base interactions energy: -360.215
where: short stacking energy: -138.076
Base-Backbone interact. energy: -0.778
local terms energy: -128.986285
where:
bonds (distance) C4'-P energy: -24.628
bonds (distance) P-C4' energy: -29.617
flat angles C4'-P-C4' energy: -26.082
flat angles P-C4'-P energy: -16.168
tors. eta vs tors. theta energy: -32.492
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: 10
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -438.065683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.065683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.206934 (E_RNA)
where:
Base-Base interactions energy: -316.819
where: short stacking energy: -125.275
Base-Backbone interact. energy: 1.082
local terms energy: -125.469549
where:
bonds (distance) C4'-P energy: -22.517
bonds (distance) P-C4' energy: -21.619
flat angles C4'-P-C4' energy: -31.541
flat angles P-C4'-P energy: -12.706
tors. eta vs tors. theta energy: -37.088
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: 8
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -586.565084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.565084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.848591 (E_RNA)
where:
Base-Base interactions energy: -420.620
where: short stacking energy: -164.071
Base-Backbone interact. energy: -0.003
local terms energy: -166.224981
where:
bonds (distance) C4'-P energy: -28.894
bonds (distance) P-C4' energy: -34.272
flat angles C4'-P-C4' energy: -28.136
flat angles P-C4'-P energy: -25.412
tors. eta vs tors. theta energy: -49.512
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -562.570720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.570720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.008569 (E_RNA)
where:
Base-Base interactions energy: -409.980
where: short stacking energy: -161.514
Base-Backbone interact. energy: -0.590
local terms energy: -152.437776
where:
bonds (distance) C4'-P energy: -24.570
bonds (distance) P-C4' energy: -29.442
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -19.129
tors. eta vs tors. theta energy: -47.472
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: 7
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -578.541193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.541193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.759887 (E_RNA)
where:
Base-Base interactions energy: -415.348
where: short stacking energy: -166.521
Base-Backbone interact. energy: -0.170
local terms energy: -163.242680
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -32.687
flat angles C4'-P-C4' energy: -30.943
flat angles P-C4'-P energy: -21.281
tors. eta vs tors. theta energy: -49.997
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -558.110683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.110683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.204438 (E_RNA)
where:
Base-Base interactions energy: -405.626
where: short stacking energy: -160.480
Base-Backbone interact. energy: -0.125
local terms energy: -152.815681
where:
bonds (distance) C4'-P energy: -23.175
bonds (distance) P-C4' energy: -25.168
flat angles C4'-P-C4' energy: -29.888
flat angles P-C4'-P energy: -24.683
tors. eta vs tors. theta energy: -49.902
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -507.973528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.973528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.873396 (E_RNA)
where:
Base-Base interactions energy: -375.096
where: short stacking energy: -140.132
Base-Backbone interact. energy: 1.614
local terms energy: -135.391528
where:
bonds (distance) C4'-P energy: -19.173
bonds (distance) P-C4' energy: -27.430
flat angles C4'-P-C4' energy: -28.623
flat angles P-C4'-P energy: -22.183
tors. eta vs tors. theta energy: -37.983
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -486.855290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.855290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.842704 (E_RNA)
where:
Base-Base interactions energy: -356.236
where: short stacking energy: -127.941
Base-Backbone interact. energy: 0.177
local terms energy: -131.783490
where:
bonds (distance) C4'-P energy: -16.076
bonds (distance) P-C4' energy: -29.789
flat angles C4'-P-C4' energy: -29.083
flat angles P-C4'-P energy: -18.212
tors. eta vs tors. theta energy: -38.623
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: 7, replica: 2
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -505.312886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.312886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.843930 (E_RNA)
where:
Base-Base interactions energy: -372.692
where: short stacking energy: -142.076
Base-Backbone interact. energy: -0.353
local terms energy: -132.798911
where:
bonds (distance) C4'-P energy: -17.086
bonds (distance) P-C4' energy: -29.035
flat angles C4'-P-C4' energy: -26.079
flat angles P-C4'-P energy: -22.381
tors. eta vs tors. theta energy: -38.217
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: 8, replica: 9
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -498.091928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.091928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.856441 (E_RNA)
where:
Base-Base interactions energy: -362.502
where: short stacking energy: -137.708
Base-Backbone interact. energy: -0.295
local terms energy: -136.059774
where:
bonds (distance) C4'-P energy: -26.150
bonds (distance) P-C4' energy: -25.903
flat angles C4'-P-C4' energy: -26.977
flat angles P-C4'-P energy: -19.913
tors. eta vs tors. theta energy: -37.117
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -466.620669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.620669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.569223 (E_RNA)
where:
Base-Base interactions energy: -332.803
where: short stacking energy: -123.451
Base-Backbone interact. energy: 0.809
local terms energy: -136.575014
where:
bonds (distance) C4'-P energy: -25.209
bonds (distance) P-C4' energy: -25.671
flat angles C4'-P-C4' energy: -30.726
flat angles P-C4'-P energy: -20.847
tors. eta vs tors. theta energy: -34.122
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: 10, replica: 10
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -453.089349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.089349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.282190 (E_RNA)
where:
Base-Base interactions energy: -333.913
where: short stacking energy: -124.869
Base-Backbone interact. energy: -0.108
local terms energy: -122.261400
where:
bonds (distance) C4'-P energy: -24.198
bonds (distance) P-C4' energy: -19.833
flat angles C4'-P-C4' energy: -21.069
flat angles P-C4'-P energy: -20.462
tors. eta vs tors. theta energy: -36.700
Dist. restrs. and SS energy: 3.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -585.091433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.091433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.420389 (E_RNA)
where:
Base-Base interactions energy: -420.335
where: short stacking energy: -170.612
Base-Backbone interact. energy: -0.124
local terms energy: -164.961549
where:
bonds (distance) C4'-P energy: -29.818
bonds (distance) P-C4' energy: -30.440
flat angles C4'-P-C4' energy: -29.178
flat angles P-C4'-P energy: -27.034
tors. eta vs tors. theta energy: -48.492
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -565.709284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.709284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.254263 (E_RNA)
where:
Base-Base interactions energy: -417.303
where: short stacking energy: -162.453
Base-Backbone interact. energy: 0.270
local terms energy: -149.221484
where:
bonds (distance) C4'-P energy: -25.762
bonds (distance) P-C4' energy: -27.615
flat angles C4'-P-C4' energy: -28.139
flat angles P-C4'-P energy: -21.956
tors. eta vs tors. theta energy: -45.749
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -559.246654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.246654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.411474 (E_RNA)
where:
Base-Base interactions energy: -405.509
where: short stacking energy: -159.850
Base-Backbone interact. energy: -0.173
local terms energy: -153.729801
where:
bonds (distance) C4'-P energy: -27.464
bonds (distance) P-C4' energy: -26.912
flat angles C4'-P-C4' energy: -36.101
flat angles P-C4'-P energy: -19.461
tors. eta vs tors. theta energy: -43.792
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -556.660581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.660581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.390388 (E_RNA)
where:
Base-Base interactions energy: -402.248
where: short stacking energy: -154.060
Base-Backbone interact. energy: -0.002
local terms energy: -155.140743
where:
bonds (distance) C4'-P energy: -26.901
bonds (distance) P-C4' energy: -28.702
flat angles C4'-P-C4' energy: -32.261
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -44.328
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: 5, replica: 4
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -509.659230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.659230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.383537 (E_RNA)
where:
Base-Base interactions energy: -379.118
where: short stacking energy: -139.584
Base-Backbone interact. energy: -0.781
local terms energy: -130.485068
where:
bonds (distance) C4'-P energy: -25.738
bonds (distance) P-C4' energy: -19.622
flat angles C4'-P-C4' energy: -32.107
flat angles P-C4'-P energy: -19.590
tors. eta vs tors. theta energy: -33.427
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: 176
Temperature: 1.150000
Total energy: -509.681826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.681826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.268223 (E_RNA)
where:
Base-Base interactions energy: -379.824
where: short stacking energy: -142.396
Base-Backbone interact. energy: 2.234
local terms energy: -132.678346
where:
bonds (distance) C4'-P energy: -27.041
bonds (distance) P-C4' energy: -22.656
flat angles C4'-P-C4' energy: -26.690
flat angles P-C4'-P energy: -18.676
tors. eta vs tors. theta energy: -37.614
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: 7, replica: 2
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -506.208102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.208102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.896181 (E_RNA)
where:
Base-Base interactions energy: -374.035
where: short stacking energy: -140.425
Base-Backbone interact. energy: -0.437
local terms energy: -132.424469
where:
bonds (distance) C4'-P energy: -23.119
bonds (distance) P-C4' energy: -19.318
flat angles C4'-P-C4' energy: -29.834
flat angles P-C4'-P energy: -22.501
tors. eta vs tors. theta energy: -37.652
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -497.218301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.218301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.221229 (E_RNA)
where:
Base-Base interactions energy: -365.142
where: short stacking energy: -134.924
Base-Backbone interact. energy: 0.394
local terms energy: -133.472875
where:
bonds (distance) C4'-P energy: -27.626
bonds (distance) P-C4' energy: -17.305
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -21.438
tors. eta vs tors. theta energy: -35.898
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: 10
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -481.865334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.865334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.279816 (E_RNA)
where:
Base-Base interactions energy: -351.807
where: short stacking energy: -127.693
Base-Backbone interact. energy: -0.818
local terms energy: -130.655079
where:
bonds (distance) C4'-P energy: -18.678
bonds (distance) P-C4' energy: -29.503
flat angles C4'-P-C4' energy: -26.788
flat angles P-C4'-P energy: -20.958
tors. eta vs tors. theta energy: -34.728
Dist. restrs. and SS energy: 1.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -467.063849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.063849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.694001 (E_RNA)
where:
Base-Base interactions energy: -353.675
where: short stacking energy: -133.824
Base-Backbone interact. energy: -0.202
local terms energy: -116.816337
where:
bonds (distance) C4'-P energy: -24.466
bonds (distance) P-C4' energy: -16.237
flat angles C4'-P-C4' energy: -25.296
flat angles P-C4'-P energy: -16.445
tors. eta vs tors. theta energy: -34.373
Dist. restrs. and SS energy: 3.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -588.865739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.865739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.976064 (E_RNA)
where:
Base-Base interactions energy: -427.478
where: short stacking energy: -169.110
Base-Backbone interact. energy: -0.001
local terms energy: -161.497152
where:
bonds (distance) C4'-P energy: -27.086
bonds (distance) P-C4' energy: -27.418
flat angles C4'-P-C4' energy: -32.683
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -50.636
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: 177
Temperature: 0.950000
Total energy: -567.096378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.096378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.527936 (E_RNA)
where:
Base-Base interactions energy: -406.123
where: short stacking energy: -158.372
Base-Backbone interact. energy: -0.017
local terms energy: -161.387558
where:
bonds (distance) C4'-P energy: -26.229
bonds (distance) P-C4' energy: -30.625
flat angles C4'-P-C4' energy: -33.912
flat angles P-C4'-P energy: -20.667
tors. eta vs tors. theta energy: -49.954
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: 3, replica: 3
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -565.142971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.142971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.818266 (E_RNA)
where:
Base-Base interactions energy: -404.994
where: short stacking energy: -156.521
Base-Backbone interact. energy: -0.073
local terms energy: -160.750349
where:
bonds (distance) C4'-P energy: -23.851
bonds (distance) P-C4' energy: -30.992
flat angles C4'-P-C4' energy: -33.644
flat angles P-C4'-P energy: -20.444
tors. eta vs tors. theta energy: -51.820
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: 7
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -567.222133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.222133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.389630 (E_RNA)
where:
Base-Base interactions energy: -408.351
where: short stacking energy: -156.148
Base-Backbone interact. energy: -0.056
local terms energy: -158.982757
where:
bonds (distance) C4'-P energy: -32.295
bonds (distance) P-C4' energy: -27.912
flat angles C4'-P-C4' energy: -33.777
flat angles P-C4'-P energy: -22.138
tors. eta vs tors. theta energy: -42.861
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -506.059805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.059805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.345408 (E_RNA)
where:
Base-Base interactions energy: -385.439
where: short stacking energy: -144.700
Base-Backbone interact. energy: -0.529
local terms energy: -120.376740
where:
bonds (distance) C4'-P energy: -25.143
bonds (distance) P-C4' energy: -21.881
flat angles C4'-P-C4' energy: -19.769
flat angles P-C4'-P energy: -18.960
tors. eta vs tors. theta energy: -34.624
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: 2
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -507.033365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.033365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.593912 (E_RNA)
where:
Base-Base interactions energy: -372.672
where: short stacking energy: -138.701
Base-Backbone interact. energy: -1.325
local terms energy: -133.597021
where:
bonds (distance) C4'-P energy: -22.699
bonds (distance) P-C4' energy: -24.330
flat angles C4'-P-C4' energy: -29.142
flat angles P-C4'-P energy: -24.268
tors. eta vs tors. theta energy: -33.159
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -517.330970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.330970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.580517 (E_RNA)
where:
Base-Base interactions energy: -384.932
where: short stacking energy: -147.938
Base-Backbone interact. energy: 3.487
local terms energy: -136.135430
where:
bonds (distance) C4'-P energy: -20.351
bonds (distance) P-C4' energy: -21.276
flat angles C4'-P-C4' energy: -31.502
flat angles P-C4'-P energy: -19.353
tors. eta vs tors. theta energy: -43.653
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -465.774500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.774500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.924774 (E_RNA)
where:
Base-Base interactions energy: -344.008
where: short stacking energy: -126.589
Base-Backbone interact. energy: 0.187
local terms energy: -123.104455
where:
bonds (distance) C4'-P energy: -15.167
bonds (distance) P-C4' energy: -28.366
flat angles C4'-P-C4' energy: -27.676
flat angles P-C4'-P energy: -20.582
tors. eta vs tors. theta energy: -31.315
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -476.672450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.672450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.396663 (E_RNA)
where:
Base-Base interactions energy: -369.574
where: short stacking energy: -139.045
Base-Backbone interact. energy: 1.844
local terms energy: -109.666926
where:
bonds (distance) C4'-P energy: -15.561
bonds (distance) P-C4' energy: -21.109
flat angles C4'-P-C4' energy: -24.890
flat angles P-C4'-P energy: -17.049
tors. eta vs tors. theta energy: -31.057
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -462.661608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.661608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.412069 (E_RNA)
where:
Base-Base interactions energy: -335.823
where: short stacking energy: -129.820
Base-Backbone interact. energy: 0.831
local terms energy: -129.599804
where:
bonds (distance) C4'-P energy: -24.451
bonds (distance) P-C4' energy: -24.126
flat angles C4'-P-C4' energy: -27.683
flat angles P-C4'-P energy: -18.671
tors. eta vs tors. theta energy: -34.669
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -590.057691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.057691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.179545 (E_RNA)
where:
Base-Base interactions energy: -418.353
where: short stacking energy: -170.406
Base-Backbone interact. energy: -0.247
local terms energy: -171.579728
where:
bonds (distance) C4'-P energy: -27.553
bonds (distance) P-C4' energy: -33.260
flat angles C4'-P-C4' energy: -35.117
flat angles P-C4'-P energy: -24.641
tors. eta vs tors. theta energy: -51.009
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: 2, replica: 1
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -567.971796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.971796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.055395 (E_RNA)
where:
Base-Base interactions energy: -411.677
where: short stacking energy: -161.321
Base-Backbone interact. energy: -0.012
local terms energy: -156.545982
where:
bonds (distance) C4'-P energy: -26.114
bonds (distance) P-C4' energy: -29.407
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -24.308
tors. eta vs tors. theta energy: -45.617
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -575.162638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.162638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.466710 (E_RNA)
where:
Base-Base interactions energy: -418.417
where: short stacking energy: -163.288
Base-Backbone interact. energy: -0.593
local terms energy: -156.456472
where:
bonds (distance) C4'-P energy: -28.802
bonds (distance) P-C4' energy: -25.647
flat angles C4'-P-C4' energy: -29.823
flat angles P-C4'-P energy: -23.331
tors. eta vs tors. theta energy: -48.854
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: 178
Temperature: 1.050000
Total energy: -560.406541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.406541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.997586 (E_RNA)
where:
Base-Base interactions energy: -403.659
where: short stacking energy: -165.826
Base-Backbone interact. energy: -0.000
local terms energy: -157.338549
where:
bonds (distance) C4'-P energy: -25.007
bonds (distance) P-C4' energy: -27.630
flat angles C4'-P-C4' energy: -32.319
flat angles P-C4'-P energy: -25.632
tors. eta vs tors. theta energy: -46.751
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -519.642746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.642746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.476072 (E_RNA)
where:
Base-Base interactions energy: -387.515
where: short stacking energy: -142.938
Base-Backbone interact. energy: 0.544
local terms energy: -133.505325
where:
bonds (distance) C4'-P energy: -22.152
bonds (distance) P-C4' energy: -30.805
flat angles C4'-P-C4' energy: -26.962
flat angles P-C4'-P energy: -17.677
tors. eta vs tors. theta energy: -35.910
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -515.112452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.112452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.755821 (E_RNA)
where:
Base-Base interactions energy: -382.654
where: short stacking energy: -141.582
Base-Backbone interact. energy: -1.112
local terms energy: -131.990151
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -16.942
flat angles C4'-P-C4' energy: -27.420
flat angles P-C4'-P energy: -23.813
tors. eta vs tors. theta energy: -36.823
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -488.579147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.579147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.494794 (E_RNA)
where:
Base-Base interactions energy: -358.005
where: short stacking energy: -131.240
Base-Backbone interact. energy: -0.130
local terms energy: -132.359852
where:
bonds (distance) C4'-P energy: -25.701
bonds (distance) P-C4' energy: -29.914
flat angles C4'-P-C4' energy: -20.953
flat angles P-C4'-P energy: -22.089
tors. eta vs tors. theta energy: -33.703
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -497.276613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.276613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.061215 (E_RNA)
where:
Base-Base interactions energy: -364.617
where: short stacking energy: -143.927
Base-Backbone interact. energy: 9.806
local terms energy: -143.250027
where:
bonds (distance) C4'-P energy: -29.372
bonds (distance) P-C4' energy: -29.237
flat angles C4'-P-C4' energy: -30.870
flat angles P-C4'-P energy: -11.143
tors. eta vs tors. theta energy: -42.628
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: 9
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -478.229849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.229849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.021415 (E_RNA)
where:
Base-Base interactions energy: -380.144
where: short stacking energy: -140.520
Base-Backbone interact. energy: 4.554
local terms energy: -103.430941
where:
bonds (distance) C4'-P energy: -15.744
bonds (distance) P-C4' energy: -17.529
flat angles C4'-P-C4' energy: -20.650
flat angles P-C4'-P energy: -18.107
tors. eta vs tors. theta energy: -31.401
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -462.124171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.124171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.287948 (E_RNA)
where:
Base-Base interactions energy: -344.052
where: short stacking energy: -141.188
Base-Backbone interact. energy: -0.362
local terms energy: -118.873691
where:
bonds (distance) C4'-P energy: -21.340
bonds (distance) P-C4' energy: -14.299
flat angles C4'-P-C4' energy: -30.323
flat angles P-C4'-P energy: -18.620
tors. eta vs tors. theta energy: -34.292
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -593.333966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.333966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.452037 (E_RNA)
where:
Base-Base interactions energy: -422.118
where: short stacking energy: -165.225
Base-Backbone interact. energy: -0.221
local terms energy: -171.136838
where:
bonds (distance) C4'-P energy: -31.199
bonds (distance) P-C4' energy: -31.736
flat angles C4'-P-C4' energy: -35.060
flat angles P-C4'-P energy: -23.576
tors. eta vs tors. theta energy: -49.566
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -567.902553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.902553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.009965 (E_RNA)
where:
Base-Base interactions energy: -402.360
where: short stacking energy: -161.109
Base-Backbone interact. energy: -0.050
local terms energy: -165.600164
where:
bonds (distance) C4'-P energy: -26.697
bonds (distance) P-C4' energy: -30.114
flat angles C4'-P-C4' energy: -33.218
flat angles P-C4'-P energy: -26.117
tors. eta vs tors. theta energy: -49.455
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: 1
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -568.420245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.420245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.789121 (E_RNA)
where:
Base-Base interactions energy: -405.864
where: short stacking energy: -158.913
Base-Backbone interact. energy: -0.013
local terms energy: -162.911744
where:
bonds (distance) C4'-P energy: -30.582
bonds (distance) P-C4' energy: -29.360
flat angles C4'-P-C4' energy: -31.655
flat angles P-C4'-P energy: -21.550
tors. eta vs tors. theta energy: -49.765
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: 4
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -533.284278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.284278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.232218 (E_RNA)
where:
Base-Base interactions energy: -394.433
where: short stacking energy: -145.455
Base-Backbone interact. energy: -0.977
local terms energy: -138.822358
where:
bonds (distance) C4'-P energy: -23.967
bonds (distance) P-C4' energy: -25.798
flat angles C4'-P-C4' energy: -30.172
flat angles P-C4'-P energy: -22.679
tors. eta vs tors. theta energy: -36.207
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -558.014321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.014321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.351451 (E_RNA)
where:
Base-Base interactions energy: -402.221
where: short stacking energy: -161.121
Base-Backbone interact. energy: -0.612
local terms energy: -155.517798
where:
bonds (distance) C4'-P energy: -29.900
bonds (distance) P-C4' energy: -27.691
flat angles C4'-P-C4' energy: -30.400
flat angles P-C4'-P energy: -21.118
tors. eta vs tors. theta energy: -46.409
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: 2
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -509.093942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.093942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.560301 (E_RNA)
where:
Base-Base interactions energy: -373.505
where: short stacking energy: -137.800
Base-Backbone interact. energy: -1.130
local terms energy: -134.925390
where:
bonds (distance) C4'-P energy: -23.304
bonds (distance) P-C4' energy: -30.452
flat angles C4'-P-C4' energy: -29.104
flat angles P-C4'-P energy: -18.150
tors. eta vs tors. theta energy: -33.916
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: 7, replica: 10
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -489.178873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.178873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.237891 (E_RNA)
where:
Base-Base interactions energy: -359.106
where: short stacking energy: -132.470
Base-Backbone interact. energy: 1.169
local terms energy: -132.300474
where:
bonds (distance) C4'-P energy: -26.434
bonds (distance) P-C4' energy: -23.868
flat angles C4'-P-C4' energy: -24.269
flat angles P-C4'-P energy: -24.017
tors. eta vs tors. theta energy: -33.712
Dist. restrs. and SS energy: 1.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -482.580294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.580294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.316825 (E_RNA)
where:
Base-Base interactions energy: -368.267
where: short stacking energy: -138.492
Base-Backbone interact. energy: 1.066
local terms energy: -116.285586
where:
bonds (distance) C4'-P energy: -12.673
bonds (distance) P-C4' energy: -27.937
flat angles C4'-P-C4' energy: -27.294
flat angles P-C4'-P energy: -11.351
tors. eta vs tors. theta energy: -37.031
Dist. restrs. and SS energy: 0.737 (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: 6
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -477.734805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.734805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.309273 (E_RNA)
where:
Base-Base interactions energy: -362.060
where: short stacking energy: -128.580
Base-Backbone interact. energy: 4.874
local terms energy: -121.123503
where:
bonds (distance) C4'-P energy: -22.579
bonds (distance) P-C4' energy: -16.991
flat angles C4'-P-C4' energy: -30.367
flat angles P-C4'-P energy: -18.465
tors. eta vs tors. theta energy: -32.721
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -477.041716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.041716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.206622 (E_RNA)
where:
Base-Base interactions energy: -358.337
where: short stacking energy: -136.847
Base-Backbone interact. energy: -0.148
local terms energy: -122.084266
where:
bonds (distance) C4'-P energy: -18.389
bonds (distance) P-C4' energy: -22.936
flat angles C4'-P-C4' energy: -31.675
flat angles P-C4'-P energy: -14.414
tors. eta vs tors. theta energy: -34.670
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -590.324255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.324255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.498868 (E_RNA)
where:
Base-Base interactions energy: -429.604
where: short stacking energy: -169.285
Base-Backbone interact. energy: -0.014
local terms energy: -160.881670
where:
bonds (distance) C4'-P energy: -26.664
bonds (distance) P-C4' energy: -26.165
flat angles C4'-P-C4' energy: -33.944
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -49.975
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: 3
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -576.662382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.662382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.803732 (E_RNA)
where:
Base-Base interactions energy: -413.700
where: short stacking energy: -164.725
Base-Backbone interact. energy: -0.004
local terms energy: -163.099461
where:
bonds (distance) C4'-P energy: -27.403
bonds (distance) P-C4' energy: -31.256
flat angles C4'-P-C4' energy: -32.116
flat angles P-C4'-P energy: -21.942
tors. eta vs tors. theta energy: -50.383
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: 1
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -570.199060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.199060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.453244 (E_RNA)
where:
Base-Base interactions energy: -411.468
where: short stacking energy: -158.422
Base-Backbone interact. energy: -0.002
local terms energy: -160.687251
where:
bonds (distance) C4'-P energy: -23.468
bonds (distance) P-C4' energy: -33.596
flat angles C4'-P-C4' energy: -33.622
flat angles P-C4'-P energy: -21.571
tors. eta vs tors. theta energy: -48.430
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -542.097252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.097252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.830659 (E_RNA)
where:
Base-Base interactions energy: -403.679
where: short stacking energy: -158.600
Base-Backbone interact. energy: -1.222
local terms energy: -137.929853
where:
bonds (distance) C4'-P energy: -24.712
bonds (distance) P-C4' energy: -24.571
flat angles C4'-P-C4' energy: -29.345
flat angles P-C4'-P energy: -23.120
tors. eta vs tors. theta energy: -36.182
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -550.704550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.704550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.029157 (E_RNA)
where:
Base-Base interactions energy: -402.976
where: short stacking energy: -161.498
Base-Backbone interact. energy: -0.300
local terms energy: -147.752829
where:
bonds (distance) C4'-P energy: -25.163
bonds (distance) P-C4' energy: -26.868
flat angles C4'-P-C4' energy: -28.852
flat angles P-C4'-P energy: -16.276
tors. eta vs tors. theta energy: -50.594
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: 180
Temperature: 1.150000
Total energy: -505.396222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.396222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.805739 (E_RNA)
where:
Base-Base interactions energy: -365.041
where: short stacking energy: -135.637
Base-Backbone interact. energy: 0.688
local terms energy: -142.452528
where:
bonds (distance) C4'-P energy: -28.304
bonds (distance) P-C4' energy: -30.204
flat angles C4'-P-C4' energy: -28.930
flat angles P-C4'-P energy: -19.693
tors. eta vs tors. theta energy: -35.322
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: 7, replica: 9
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -499.339994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.339994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.275384 (E_RNA)
where:
Base-Base interactions energy: -377.111
where: short stacking energy: -147.814
Base-Backbone interact. energy: 0.366
local terms energy: -124.640716
where:
bonds (distance) C4'-P energy: -26.323
bonds (distance) P-C4' energy: -14.040
flat angles C4'-P-C4' energy: -24.478
flat angles P-C4'-P energy: -21.505
tors. eta vs tors. theta energy: -38.295
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -483.510463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.510463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.057902 (E_RNA)
where:
Base-Base interactions energy: -366.093
where: short stacking energy: -130.004
Base-Backbone interact. energy: 3.770
local terms energy: -121.734828
where:
bonds (distance) C4'-P energy: -21.248
bonds (distance) P-C4' energy: -23.746
flat angles C4'-P-C4' energy: -25.261
flat angles P-C4'-P energy: -17.619
tors. eta vs tors. theta energy: -33.861
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: 5
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -470.384858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.384858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.095221 (E_RNA)
where:
Base-Base interactions energy: -342.763
where: short stacking energy: -128.528
Base-Backbone interact. energy: 0.601
local terms energy: -129.933087
where:
bonds (distance) C4'-P energy: -17.298
bonds (distance) P-C4' energy: -25.431
flat angles C4'-P-C4' energy: -30.558
flat angles P-C4'-P energy: -22.973
tors. eta vs tors. theta energy: -33.673
Dist. restrs. and SS energy: 1.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -492.658207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.658207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.931999 (E_RNA)
where:
Base-Base interactions energy: -379.433
where: short stacking energy: -139.894
Base-Backbone interact. energy: 1.062
local terms energy: -116.039388
where:
bonds (distance) C4'-P energy: -24.387
bonds (distance) P-C4' energy: -18.820
flat angles C4'-P-C4' energy: -26.193
flat angles P-C4'-P energy: -12.690
tors. eta vs tors. theta energy: -33.948
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -589.315370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.315370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.691750 (E_RNA)
where:
Base-Base interactions energy: -425.030
where: short stacking energy: -173.051
Base-Backbone interact. energy: -0.293
local terms energy: -164.368628
where:
bonds (distance) C4'-P energy: -29.787
bonds (distance) P-C4' energy: -25.783
flat angles C4'-P-C4' energy: -32.798
flat angles P-C4'-P energy: -23.663
tors. eta vs tors. theta energy: -52.338
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -580.605454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.605454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.797205 (E_RNA)
where:
Base-Base interactions energy: -420.180
where: short stacking energy: -159.635
Base-Backbone interact. energy: -0.150
local terms energy: -160.490735
where:
bonds (distance) C4'-P energy: -28.047
bonds (distance) P-C4' energy: -33.526
flat angles C4'-P-C4' energy: -31.247
flat angles P-C4'-P energy: -20.928
tors. eta vs tors. theta energy: -46.742
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -579.344164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.344164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.701971 (E_RNA)
where:
Base-Base interactions energy: -423.068
where: short stacking energy: -167.880
Base-Backbone interact. energy: -0.002
local terms energy: -156.631619
where:
bonds (distance) C4'-P energy: -26.425
bonds (distance) P-C4' energy: -31.566
flat angles C4'-P-C4' energy: -28.322
flat angles P-C4'-P energy: -20.797
tors. eta vs tors. theta energy: -49.522
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: 7
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -568.438271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.438271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.761723 (E_RNA)
where:
Base-Base interactions energy: -418.071
where: short stacking energy: -166.490
Base-Backbone interact. energy: -0.002
local terms energy: -151.451182
where:
bonds (distance) C4'-P energy: -23.953
bonds (distance) P-C4' energy: -27.997
flat angles C4'-P-C4' energy: -29.295
flat angles P-C4'-P energy: -20.322
tors. eta vs tors. theta energy: -49.884
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -528.602773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.602773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.059862 (E_RNA)
where:
Base-Base interactions energy: -388.220
where: short stacking energy: -145.241
Base-Backbone interact. energy: -0.281
local terms energy: -140.559554
where:
bonds (distance) C4'-P energy: -22.104
bonds (distance) P-C4' energy: -21.874
flat angles C4'-P-C4' energy: -33.099
flat angles P-C4'-P energy: -24.725
tors. eta vs tors. theta energy: -38.757
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -522.226864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.226864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.873512 (E_RNA)
where:
Base-Base interactions energy: -376.299
where: short stacking energy: -142.120
Base-Backbone interact. energy: -0.279
local terms energy: -146.295937
where:
bonds (distance) C4'-P energy: -27.562
bonds (distance) P-C4' energy: -31.751
flat angles C4'-P-C4' energy: -29.536
flat angles P-C4'-P energy: -19.842
tors. eta vs tors. theta energy: -37.606
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -483.745819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.745819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.059319 (E_RNA)
where:
Base-Base interactions energy: -352.331
where: short stacking energy: -126.024
Base-Backbone interact. energy: 0.757
local terms energy: -132.485215
where:
bonds (distance) C4'-P energy: -24.473
bonds (distance) P-C4' energy: -27.574
flat angles C4'-P-C4' energy: -27.125
flat angles P-C4'-P energy: -20.037
tors. eta vs tors. theta energy: -33.276
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -476.210434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.210434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.183577 (E_RNA)
where:
Base-Base interactions energy: -343.597
where: short stacking energy: -131.861
Base-Backbone interact. energy: 0.743
local terms energy: -136.329670
where:
bonds (distance) C4'-P energy: -22.560
bonds (distance) P-C4' energy: -23.251
flat angles C4'-P-C4' energy: -32.571
flat angles P-C4'-P energy: -20.647
tors. eta vs tors. theta energy: -37.301
Dist. restrs. and SS energy: 2.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -486.914495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.914495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.699676 (E_RNA)
where:
Base-Base interactions energy: -358.828
where: short stacking energy: -132.959
Base-Backbone interact. energy: -0.567
local terms energy: -128.404898
where:
bonds (distance) C4'-P energy: -24.902
bonds (distance) P-C4' energy: -25.886
flat angles C4'-P-C4' energy: -24.838
flat angles P-C4'-P energy: -20.039
tors. eta vs tors. theta energy: -32.740
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -467.114790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.114790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.948718 (E_RNA)
where:
Base-Base interactions energy: -348.265
where: short stacking energy: -128.045
Base-Backbone interact. energy: -0.820
local terms energy: -123.863688
where:
bonds (distance) C4'-P energy: -25.037
bonds (distance) P-C4' energy: -19.493
flat angles C4'-P-C4' energy: -23.200
flat angles P-C4'-P energy: -19.614
tors. eta vs tors. theta energy: -36.519
Dist. restrs. and SS energy: 5.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -586.777131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.777131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.021504 (E_RNA)
where:
Base-Base interactions energy: -420.576
where: short stacking energy: -165.996
Base-Backbone interact. energy: -0.239
local terms energy: -166.206522
where:
bonds (distance) C4'-P energy: -26.896
bonds (distance) P-C4' energy: -27.884
flat angles C4'-P-C4' energy: -33.689
flat angles P-C4'-P energy: -26.803
tors. eta vs tors. theta energy: -50.934
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: 1
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -582.970692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.970692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.249926 (E_RNA)
where:
Base-Base interactions energy: -422.174
where: short stacking energy: -163.595
Base-Backbone interact. energy: -0.393
local terms energy: -160.764471
where:
bonds (distance) C4'-P energy: -27.791
bonds (distance) P-C4' energy: -22.466
flat angles C4'-P-C4' energy: -32.067
flat angles P-C4'-P energy: -27.414
tors. eta vs tors. theta energy: -51.028
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -581.544970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.544970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.941045 (E_RNA)
where:
Base-Base interactions energy: -419.541
where: short stacking energy: -167.723
Base-Backbone interact. energy: -0.045
local terms energy: -162.355526
where:
bonds (distance) C4'-P energy: -19.496
bonds (distance) P-C4' energy: -34.324
flat angles C4'-P-C4' energy: -33.209
flat angles P-C4'-P energy: -24.529
tors. eta vs tors. theta energy: -50.797
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -546.375124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.375124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.687536 (E_RNA)
where:
Base-Base interactions energy: -401.952
where: short stacking energy: -160.872
Base-Backbone interact. energy: -0.264
local terms energy: -144.471067
where:
bonds (distance) C4'-P energy: -23.535
bonds (distance) P-C4' energy: -27.509
flat angles C4'-P-C4' energy: -27.794
flat angles P-C4'-P energy: -18.654
tors. eta vs tors. theta energy: -46.979
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: 4
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -514.450823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.450823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.808570 (E_RNA)
where:
Base-Base interactions energy: -381.850
where: short stacking energy: -139.566
Base-Backbone interact. energy: 4.460
local terms energy: -137.418217
where:
bonds (distance) C4'-P energy: -23.173
bonds (distance) P-C4' energy: -33.172
flat angles C4'-P-C4' energy: -27.551
flat angles P-C4'-P energy: -19.513
tors. eta vs tors. theta energy: -34.009
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -506.320647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.320647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.312040 (E_RNA)
where:
Base-Base interactions energy: -373.527
where: short stacking energy: -141.094
Base-Backbone interact. energy: 0.410
local terms energy: -134.194916
where:
bonds (distance) C4'-P energy: -26.285
bonds (distance) P-C4' energy: -21.124
flat angles C4'-P-C4' energy: -27.440
flat angles P-C4'-P energy: -21.248
tors. eta vs tors. theta energy: -38.097
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -483.287515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.287515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.590342 (E_RNA)
where:
Base-Base interactions energy: -351.604
where: short stacking energy: -131.640
Base-Backbone interact. energy: 0.131
local terms energy: -134.117864
where:
bonds (distance) C4'-P energy: -25.821
bonds (distance) P-C4' energy: -26.349
flat angles C4'-P-C4' energy: -27.786
flat angles P-C4'-P energy: -19.959
tors. eta vs tors. theta energy: -34.202
Dist. restrs. and SS energy: 2.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -478.060002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.060002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.827232 (E_RNA)
where:
Base-Base interactions energy: -359.885
where: short stacking energy: -126.161
Base-Backbone interact. energy: 2.079
local terms energy: -124.021608
where:
bonds (distance) C4'-P energy: -21.831
bonds (distance) P-C4' energy: -19.630
flat angles C4'-P-C4' energy: -31.898
flat angles P-C4'-P energy: -19.535
tors. eta vs tors. theta energy: -31.127
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: 9, replica: 6
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -485.335359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.335359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.390084 (E_RNA)
where:
Base-Base interactions energy: -359.899
where: short stacking energy: -136.263
Base-Backbone interact. energy: 0.755
local terms energy: -127.246520
where:
bonds (distance) C4'-P energy: -22.277
bonds (distance) P-C4' energy: -27.498
flat angles C4'-P-C4' energy: -27.596
flat angles P-C4'-P energy: -16.286
tors. eta vs tors. theta energy: -33.589
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -468.185995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.185995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.494205 (E_RNA)
where:
Base-Base interactions energy: -357.040
where: short stacking energy: -129.249
Base-Backbone interact. energy: 1.180
local terms energy: -112.633876
where:
bonds (distance) C4'-P energy: -13.652
bonds (distance) P-C4' energy: -29.334
flat angles C4'-P-C4' energy: -22.364
flat angles P-C4'-P energy: -13.776
tors. eta vs tors. theta energy: -33.507
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: 1, replica: 8
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -591.237708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.237708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.620918 (E_RNA)
where:
Base-Base interactions energy: -418.498
where: short stacking energy: -168.826
Base-Backbone interact. energy: -0.123
local terms energy: -172.999895
where:
bonds (distance) C4'-P energy: -30.366
bonds (distance) P-C4' energy: -28.155
flat angles C4'-P-C4' energy: -35.139
flat angles P-C4'-P energy: -26.906
tors. eta vs tors. theta energy: -52.433
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: 7
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -573.028797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.028797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.620108 (E_RNA)
where:
Base-Base interactions energy: -412.753
where: short stacking energy: -163.960
Base-Backbone interact. energy: -0.007
local terms energy: -160.859505
where:
bonds (distance) C4'-P energy: -30.516
bonds (distance) P-C4' energy: -29.648
flat angles C4'-P-C4' energy: -32.148
flat angles P-C4'-P energy: -19.796
tors. eta vs tors. theta energy: -48.751
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -576.763827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.763827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.942959 (E_RNA)
where:
Base-Base interactions energy: -414.864
where: short stacking energy: -163.253
Base-Backbone interact. energy: -0.003
local terms energy: -162.618488
where:
bonds (distance) C4'-P energy: -28.160
bonds (distance) P-C4' energy: -27.895
flat angles C4'-P-C4' energy: -33.615
flat angles P-C4'-P energy: -24.972
tors. eta vs tors. theta energy: -47.976
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -534.521133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.521133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.810536 (E_RNA)
where:
Base-Base interactions energy: -391.440
where: short stacking energy: -149.520
Base-Backbone interact. energy: -0.520
local terms energy: -142.850472
where:
bonds (distance) C4'-P energy: -25.744
bonds (distance) P-C4' energy: -27.807
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -24.593
tors. eta vs tors. theta energy: -34.936
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -539.968587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.968587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.294415 (E_RNA)
where:
Base-Base interactions energy: -395.261
where: short stacking energy: -151.820
Base-Backbone interact. energy: -0.006
local terms energy: -145.027130
where:
bonds (distance) C4'-P energy: -23.502
bonds (distance) P-C4' energy: -31.393
flat angles C4'-P-C4' energy: -25.413
flat angles P-C4'-P energy: -20.302
tors. eta vs tors. theta energy: -44.416
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: 9
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -508.924274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.924274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.134164 (E_RNA)
where:
Base-Base interactions energy: -380.293
where: short stacking energy: -149.731
Base-Backbone interact. energy: 0.634
local terms energy: -130.475033
where:
bonds (distance) C4'-P energy: -20.526
bonds (distance) P-C4' energy: -30.427
flat angles C4'-P-C4' energy: -29.924
flat angles P-C4'-P energy: -10.860
tors. eta vs tors. theta energy: -38.738
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -474.529240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.529240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.059779 (E_RNA)
where:
Base-Base interactions energy: -351.912
where: short stacking energy: -121.569
Base-Backbone interact. energy: 0.904
local terms energy: -124.051120
where:
bonds (distance) C4'-P energy: -24.922
bonds (distance) P-C4' energy: -26.933
flat angles C4'-P-C4' energy: -24.024
flat angles P-C4'-P energy: -19.217
tors. eta vs tors. theta energy: -28.956
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: 8, replica: 6
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -493.387484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.387484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.627084 (E_RNA)
where:
Base-Base interactions energy: -359.794
where: short stacking energy: -139.014
Base-Backbone interact. energy: -0.307
local terms energy: -134.526016
where:
bonds (distance) C4'-P energy: -25.223
bonds (distance) P-C4' energy: -18.833
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -24.270
tors. eta vs tors. theta energy: -35.431
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -468.147737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.147737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.166284 (E_RNA)
where:
Base-Base interactions energy: -347.839
where: short stacking energy: -126.405
Base-Backbone interact. energy: 3.602
local terms energy: -126.929790
where:
bonds (distance) C4'-P energy: -24.363
bonds (distance) P-C4' energy: -25.306
flat angles C4'-P-C4' energy: -24.071
flat angles P-C4'-P energy: -17.731
tors. eta vs tors. theta energy: -35.459
Dist. restrs. and SS energy: 3.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -464.296861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.296861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.688984 (E_RNA)
where:
Base-Base interactions energy: -348.350
where: short stacking energy: -128.253
Base-Backbone interact. energy: 1.394
local terms energy: -120.732446
where:
bonds (distance) C4'-P energy: -25.527
bonds (distance) P-C4' energy: -25.674
flat angles C4'-P-C4' energy: -28.859
flat angles P-C4'-P energy: -8.473
tors. eta vs tors. theta energy: -32.200
Dist. restrs. and SS energy: 3.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -591.353372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.353372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.466449 (E_RNA)
where:
Base-Base interactions energy: -424.684
where: short stacking energy: -166.554
Base-Backbone interact. energy: -0.001
local terms energy: -166.781336
where:
bonds (distance) C4'-P energy: -30.254
bonds (distance) P-C4' energy: -32.058
flat angles C4'-P-C4' energy: -33.467
flat angles P-C4'-P energy: -24.704
tors. eta vs tors. theta energy: -46.297
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: 8
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -578.059630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.059630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.227002 (E_RNA)
where:
Base-Base interactions energy: -421.287
where: short stacking energy: -166.828
Base-Backbone interact. energy: -0.009
local terms energy: -156.931314
where:
bonds (distance) C4'-P energy: -23.874
bonds (distance) P-C4' energy: -30.401
flat angles C4'-P-C4' energy: -30.402
flat angles P-C4'-P energy: -25.056
tors. eta vs tors. theta energy: -47.198
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: 1
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -581.485538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.485538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.880153 (E_RNA)
where:
Base-Base interactions energy: -423.283
where: short stacking energy: -169.574
Base-Backbone interact. energy: -0.123
local terms energy: -158.474735
where:
bonds (distance) C4'-P energy: -25.605
bonds (distance) P-C4' energy: -27.096
flat angles C4'-P-C4' energy: -34.225
flat angles P-C4'-P energy: -22.984
tors. eta vs tors. theta energy: -48.565
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -526.129973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.129973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.197084 (E_RNA)
where:
Base-Base interactions energy: -377.312
where: short stacking energy: -144.098
Base-Backbone interact. energy: -0.262
local terms energy: -149.623092
where:
bonds (distance) C4'-P energy: -30.098
bonds (distance) P-C4' energy: -27.898
flat angles C4'-P-C4' energy: -33.288
flat angles P-C4'-P energy: -22.643
tors. eta vs tors. theta energy: -35.696
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -541.145837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.145837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.352755 (E_RNA)
where:
Base-Base interactions energy: -398.622
where: short stacking energy: -155.312
Base-Backbone interact. energy: -0.321
local terms energy: -142.408928
where:
bonds (distance) C4'-P energy: -25.987
bonds (distance) P-C4' energy: -17.102
flat angles C4'-P-C4' energy: -29.868
flat angles P-C4'-P energy: -23.803
tors. eta vs tors. theta energy: -45.648
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: 9
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -519.599031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.599031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.849346 (E_RNA)
where:
Base-Base interactions energy: -388.703
where: short stacking energy: -145.548
Base-Backbone interact. energy: -0.046
local terms energy: -131.100649
where:
bonds (distance) C4'-P energy: -22.443
bonds (distance) P-C4' energy: -22.801
flat angles C4'-P-C4' energy: -31.051
flat angles P-C4'-P energy: -20.213
tors. eta vs tors. theta energy: -34.594
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: 6
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -502.832418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.832418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.731718 (E_RNA)
where:
Base-Base interactions energy: -385.326
where: short stacking energy: -140.387
Base-Backbone interact. energy: 0.659
local terms energy: -120.065087
where:
bonds (distance) C4'-P energy: -17.064
bonds (distance) P-C4' energy: -22.065
flat angles C4'-P-C4' energy: -24.478
flat angles P-C4'-P energy: -24.744
tors. eta vs tors. theta energy: -31.714
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -474.468590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.468590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.067880 (E_RNA)
where:
Base-Base interactions energy: -347.408
where: short stacking energy: -128.041
Base-Backbone interact. energy: -2.054
local terms energy: -128.606802
where:
bonds (distance) C4'-P energy: -22.604
bonds (distance) P-C4' energy: -28.348
flat angles C4'-P-C4' energy: -23.523
flat angles P-C4'-P energy: -19.007
tors. eta vs tors. theta energy: -35.125
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: 10
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -482.216484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.216484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.731345 (E_RNA)
where:
Base-Base interactions energy: -350.938
where: short stacking energy: -133.504
Base-Backbone interact. energy: -0.636
local terms energy: -138.157296
where:
bonds (distance) C4'-P energy: -31.071
bonds (distance) P-C4' energy: -23.272
flat angles C4'-P-C4' energy: -29.105
flat angles P-C4'-P energy: -15.739
tors. eta vs tors. theta energy: -38.971
Dist. restrs. and SS energy: 7.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -470.359464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.359464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.909237 (E_RNA)
where:
Base-Base interactions energy: -347.955
where: short stacking energy: -131.369
Base-Backbone interact. energy: 3.640
local terms energy: -129.594924
where:
bonds (distance) C4'-P energy: -19.222
bonds (distance) P-C4' energy: -27.544
flat angles C4'-P-C4' energy: -25.962
flat angles P-C4'-P energy: -21.222
tors. eta vs tors. theta energy: -35.645
Dist. restrs. and SS energy: 3.550 (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: 7
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -584.332646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.332646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.709314 (E_RNA)
where:
Base-Base interactions energy: -421.542
where: short stacking energy: -164.092
Base-Backbone interact. energy: -0.002
local terms energy: -163.798821
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -30.620
flat angles C4'-P-C4' energy: -31.840
flat angles P-C4'-P energy: -26.347
tors. eta vs tors. theta energy: -50.947
Dist. restrs. and SS energy: 0.377 (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: 1
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -580.817139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.817139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.014609 (E_RNA)
where:
Base-Base interactions energy: -420.513
where: short stacking energy: -169.011
Base-Backbone interact. energy: -0.239
local terms energy: -160.262089
where:
bonds (distance) C4'-P energy: -29.100
bonds (distance) P-C4' energy: -25.516
flat angles C4'-P-C4' energy: -32.027
flat angles P-C4'-P energy: -23.854
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: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -579.527345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.527345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.857772 (E_RNA)
where:
Base-Base interactions energy: -414.018
where: short stacking energy: -166.046
Base-Backbone interact. energy: -0.286
local terms energy: -165.553795
where:
bonds (distance) C4'-P energy: -29.531
bonds (distance) P-C4' energy: -26.697
flat angles C4'-P-C4' energy: -34.119
flat angles P-C4'-P energy: -26.429
tors. eta vs tors. theta energy: -48.777
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -551.293826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.293826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.474136 (E_RNA)
where:
Base-Base interactions energy: -402.822
where: short stacking energy: -156.817
Base-Backbone interact. energy: -0.035
local terms energy: -148.617001
where:
bonds (distance) C4'-P energy: -22.880
bonds (distance) P-C4' energy: -23.903
flat angles C4'-P-C4' energy: -32.112
flat angles P-C4'-P energy: -24.930
tors. eta vs tors. theta energy: -44.792
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: 5, replica: 4
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -540.897134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.897134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.555831 (E_RNA)
where:
Base-Base interactions energy: -392.745
where: short stacking energy: -146.428
Base-Backbone interact. energy: -0.841
local terms energy: -147.969208
where:
bonds (distance) C4'-P energy: -21.292
bonds (distance) P-C4' energy: -31.188
flat angles C4'-P-C4' energy: -33.990
flat angles P-C4'-P energy: -23.244
tors. eta vs tors. theta energy: -38.256
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -526.313966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.313966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.562150 (E_RNA)
where:
Base-Base interactions energy: -396.734
where: short stacking energy: -147.949
Base-Backbone interact. energy: 0.946
local terms energy: -130.773891
where:
bonds (distance) C4'-P energy: -18.223
bonds (distance) P-C4' energy: -23.026
flat angles C4'-P-C4' energy: -30.244
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -35.726
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -505.399157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.399157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.861636 (E_RNA)
where:
Base-Base interactions energy: -374.642
where: short stacking energy: -142.898
Base-Backbone interact. energy: 4.953
local terms energy: -136.173004
where:
bonds (distance) C4'-P energy: -19.648
bonds (distance) P-C4' energy: -26.583
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -19.796
tors. eta vs tors. theta energy: -38.314
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -480.120171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.120171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.815499 (E_RNA)
where:
Base-Base interactions energy: -352.316
where: short stacking energy: -131.135
Base-Backbone interact. energy: -0.457
local terms energy: -131.042549
where:
bonds (distance) C4'-P energy: -22.530
bonds (distance) P-C4' energy: -26.459
flat angles C4'-P-C4' energy: -27.131
flat angles P-C4'-P energy: -19.336
tors. eta vs tors. theta energy: -35.587
Dist. restrs. and SS energy: 3.695 (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: 2
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -471.285859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.285859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.269096 (E_RNA)
where:
Base-Base interactions energy: -359.650
where: short stacking energy: -135.506
Base-Backbone interact. energy: 5.045
local terms energy: -117.663537
where:
bonds (distance) C4'-P energy: -27.180
bonds (distance) P-C4' energy: -22.296
flat angles C4'-P-C4' energy: -24.903
flat angles P-C4'-P energy: -12.188
tors. eta vs tors. theta energy: -31.096
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -473.189796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.189796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.793663 (E_RNA)
where:
Base-Base interactions energy: -357.398
where: short stacking energy: -137.090
Base-Backbone interact. energy: 4.373
local terms energy: -123.768804
where:
bonds (distance) C4'-P energy: -24.890
bonds (distance) P-C4' energy: -22.733
flat angles C4'-P-C4' energy: -25.719
flat angles P-C4'-P energy: -15.799
tors. eta vs tors. theta energy: -34.628
Dist. restrs. and SS energy: 3.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -586.949126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.949126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.126046 (E_RNA)
where:
Base-Base interactions energy: -424.661
where: short stacking energy: -166.850
Base-Backbone interact. energy: -0.575
local terms energy: -161.890495
where:
bonds (distance) C4'-P energy: -25.747
bonds (distance) P-C4' energy: -30.273
flat angles C4'-P-C4' energy: -32.700
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -51.070
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: 1
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -578.202140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.202140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.407665 (E_RNA)
where:
Base-Base interactions energy: -417.480
where: short stacking energy: -165.464
Base-Backbone interact. energy: -0.025
local terms energy: -160.902736
where:
bonds (distance) C4'-P energy: -30.263
bonds (distance) P-C4' energy: -27.077
flat angles C4'-P-C4' energy: -31.045
flat angles P-C4'-P energy: -23.276
tors. eta vs tors. theta energy: -49.242
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -580.096808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.096808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.502139 (E_RNA)
where:
Base-Base interactions energy: -423.235
where: short stacking energy: -176.697
Base-Backbone interact. energy: -0.039
local terms energy: -157.228533
where:
bonds (distance) C4'-P energy: -26.432
bonds (distance) P-C4' energy: -24.311
flat angles C4'-P-C4' energy: -34.707
flat angles P-C4'-P energy: -21.877
tors. eta vs tors. theta energy: -49.902
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: 3
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -553.708877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.708877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.336090 (E_RNA)
where:
Base-Base interactions energy: -407.042
where: short stacking energy: -159.518
Base-Backbone interact. energy: -0.010
local terms energy: -147.284113
where:
bonds (distance) C4'-P energy: -24.666
bonds (distance) P-C4' energy: -26.395
flat angles C4'-P-C4' energy: -30.185
flat angles P-C4'-P energy: -24.279
tors. eta vs tors. theta energy: -41.761
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -528.746126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.746126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.909031 (E_RNA)
where:
Base-Base interactions energy: -395.004
where: short stacking energy: -149.104
Base-Backbone interact. energy: -1.653
local terms energy: -132.251634
where:
bonds (distance) C4'-P energy: -24.034
bonds (distance) P-C4' energy: -25.229
flat angles C4'-P-C4' energy: -29.115
flat angles P-C4'-P energy: -17.444
tors. eta vs tors. theta energy: -36.429
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: 6, replica: 4
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -516.752725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.752725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.512095 (E_RNA)
where:
Base-Base interactions energy: -373.163
where: short stacking energy: -142.402
Base-Backbone interact. energy: -0.592
local terms energy: -143.756842
where:
bonds (distance) C4'-P energy: -29.283
bonds (distance) P-C4' energy: -22.963
flat angles C4'-P-C4' energy: -29.600
flat angles P-C4'-P energy: -21.575
tors. eta vs tors. theta energy: -40.336
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -511.760941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.760941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.131986 (E_RNA)
where:
Base-Base interactions energy: -370.799
where: short stacking energy: -140.825
Base-Backbone interact. energy: -0.419
local terms energy: -141.449958
where:
bonds (distance) C4'-P energy: -19.685
bonds (distance) P-C4' energy: -29.130
flat angles C4'-P-C4' energy: -33.493
flat angles P-C4'-P energy: -22.978
tors. eta vs tors. theta energy: -36.164
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -483.301568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.301568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.921065 (E_RNA)
where:
Base-Base interactions energy: -361.080
where: short stacking energy: -137.118
Base-Backbone interact. energy: -1.741
local terms energy: -125.100258
where:
bonds (distance) C4'-P energy: -12.618
bonds (distance) P-C4' energy: -23.738
flat angles C4'-P-C4' energy: -29.739
flat angles P-C4'-P energy: -22.776
tors. eta vs tors. theta energy: -36.229
Dist. restrs. and SS energy: 4.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -481.345053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.345053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.544746 (E_RNA)
where:
Base-Base interactions energy: -361.786
where: short stacking energy: -131.541
Base-Backbone interact. energy: -0.603
local terms energy: -120.155787
where:
bonds (distance) C4'-P energy: -20.393
bonds (distance) P-C4' energy: -23.595
flat angles C4'-P-C4' energy: -28.708
flat angles P-C4'-P energy: -14.429
tors. eta vs tors. theta energy: -33.030
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -466.143809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.143809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.861955 (E_RNA)
where:
Base-Base interactions energy: -356.637
where: short stacking energy: -131.564
Base-Backbone interact. energy: 1.541
local terms energy: -113.631412
where:
bonds (distance) C4'-P energy: -19.903
bonds (distance) P-C4' energy: -6.745
flat angles C4'-P-C4' energy: -31.734
flat angles P-C4'-P energy: -19.362
tors. eta vs tors. theta energy: -35.888
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -584.892840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.892840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.420996 (E_RNA)
where:
Base-Base interactions energy: -422.117
where: short stacking energy: -170.757
Base-Backbone interact. energy: -0.156
local terms energy: -163.147675
where:
bonds (distance) C4'-P energy: -27.192
bonds (distance) P-C4' energy: -25.177
flat angles C4'-P-C4' energy: -32.470
flat angles P-C4'-P energy: -26.955
tors. eta vs tors. theta energy: -51.354
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -568.975438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.975438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.024257 (E_RNA)
where:
Base-Base interactions energy: -414.042
where: short stacking energy: -165.855
Base-Backbone interact. energy: -0.007
local terms energy: -154.975286
where:
bonds (distance) C4'-P energy: -24.640
bonds (distance) P-C4' energy: -26.001
flat angles C4'-P-C4' energy: -34.167
flat angles P-C4'-P energy: -23.740
tors. eta vs tors. theta energy: -46.427
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: 1
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -570.592394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.592394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.778391 (E_RNA)
where:
Base-Base interactions energy: -420.375
where: short stacking energy: -168.063
Base-Backbone interact. energy: -0.002
local terms energy: -150.401476
where:
bonds (distance) C4'-P energy: -32.860
bonds (distance) P-C4' energy: -23.769
flat angles C4'-P-C4' energy: -27.387
flat angles P-C4'-P energy: -20.934
tors. eta vs tors. theta energy: -45.451
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: 3
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -563.040797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.040797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.118964 (E_RNA)
where:
Base-Base interactions energy: -404.282
where: short stacking energy: -158.830
Base-Backbone interact. energy: -0.583
local terms energy: -158.254302
where:
bonds (distance) C4'-P energy: -25.808
bonds (distance) P-C4' energy: -27.677
flat angles C4'-P-C4' energy: -28.517
flat angles P-C4'-P energy: -26.484
tors. eta vs tors. theta energy: -49.768
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: 5, replica: 6
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -510.387543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.387543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.044260 (E_RNA)
where:
Base-Base interactions energy: -374.119
where: short stacking energy: -142.950
Base-Backbone interact. energy: -1.085
local terms energy: -135.840643
where:
bonds (distance) C4'-P energy: -22.352
bonds (distance) P-C4' energy: -28.929
flat angles C4'-P-C4' energy: -29.755
flat angles P-C4'-P energy: -20.060
tors. eta vs tors. theta energy: -34.744
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -514.023066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.023066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.907137 (E_RNA)
where:
Base-Base interactions energy: -372.577
where: short stacking energy: -138.099
Base-Backbone interact. energy: 2.230
local terms energy: -144.560099
where:
bonds (distance) C4'-P energy: -26.156
bonds (distance) P-C4' energy: -29.951
flat angles C4'-P-C4' energy: -29.864
flat angles P-C4'-P energy: -18.434
tors. eta vs tors. theta energy: -40.155
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: 7, replica: 9
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -502.595510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.595510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.170177 (E_RNA)
where:
Base-Base interactions energy: -378.764
where: short stacking energy: -137.794
Base-Backbone interact. energy: 2.470
local terms energy: -126.876884
where:
bonds (distance) C4'-P energy: -25.647
bonds (distance) P-C4' energy: -19.039
flat angles C4'-P-C4' energy: -25.988
flat angles P-C4'-P energy: -19.918
tors. eta vs tors. theta energy: -36.285
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: 10
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -496.184725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.184725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.886443 (E_RNA)
where:
Base-Base interactions energy: -357.660
where: short stacking energy: -135.448
Base-Backbone interact. energy: -0.030
local terms energy: -139.196311
where:
bonds (distance) C4'-P energy: -27.608
bonds (distance) P-C4' energy: -24.413
flat angles C4'-P-C4' energy: -29.478
flat angles P-C4'-P energy: -20.643
tors. eta vs tors. theta energy: -37.055
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: 2
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -461.143254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.143254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.652968 (E_RNA)
where:
Base-Base interactions energy: -339.840
where: short stacking energy: -114.513
Base-Backbone interact. energy: 0.042
local terms energy: -121.855610
where:
bonds (distance) C4'-P energy: -21.533
bonds (distance) P-C4' energy: -26.103
flat angles C4'-P-C4' energy: -26.512
flat angles P-C4'-P energy: -13.373
tors. eta vs tors. theta energy: -34.334
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -455.997716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.997716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.380249 (E_RNA)
where:
Base-Base interactions energy: -342.537
where: short stacking energy: -121.088
Base-Backbone interact. energy: -0.380
local terms energy: -115.096857
where:
bonds (distance) C4'-P energy: -31.281
bonds (distance) P-C4' energy: -19.361
flat angles C4'-P-C4' energy: -19.793
flat angles P-C4'-P energy: -11.501
tors. eta vs tors. theta energy: -33.160
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -595.669103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.669103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.788249 (E_RNA)
where:
Base-Base interactions energy: -431.594
where: short stacking energy: -176.831
Base-Backbone interact. energy: -0.165
local terms energy: -164.029976
where:
bonds (distance) C4'-P energy: -28.989
bonds (distance) P-C4' energy: -29.644
flat angles C4'-P-C4' energy: -32.866
flat angles P-C4'-P energy: -23.476
tors. eta vs tors. theta energy: -49.054
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: 7
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -576.585471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.585471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.708562 (E_RNA)
where:
Base-Base interactions energy: -421.316
where: short stacking energy: -172.425
Base-Backbone interact. energy: -0.003
local terms energy: -155.389742
where:
bonds (distance) C4'-P energy: -24.738
bonds (distance) P-C4' energy: -25.657
flat angles C4'-P-C4' energy: -30.093
flat angles P-C4'-P energy: -24.266
tors. eta vs tors. theta energy: -50.636
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -574.974511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.974511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.244259 (E_RNA)
where:
Base-Base interactions energy: -412.593
where: short stacking energy: -165.670
Base-Backbone interact. energy: -0.001
local terms energy: -162.650187
where:
bonds (distance) C4'-P energy: -24.345
bonds (distance) P-C4' energy: -28.643
flat angles C4'-P-C4' energy: -31.778
flat angles P-C4'-P energy: -26.045
tors. eta vs tors. theta energy: -51.840
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: 188
Temperature: 1.050000
Total energy: -560.914386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.914386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.269506 (E_RNA)
where:
Base-Base interactions energy: -407.952
where: short stacking energy: -161.811
Base-Backbone interact. energy: -0.000
local terms energy: -153.317577
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -22.778
flat angles C4'-P-C4' energy: -31.418
flat angles P-C4'-P energy: -23.311
tors. eta vs tors. theta energy: -48.827
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -526.867352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.867352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.099236 (E_RNA)
where:
Base-Base interactions energy: -380.873
where: short stacking energy: -152.127
Base-Backbone interact. energy: 0.838
local terms energy: -148.063784
where:
bonds (distance) C4'-P energy: -25.071
bonds (distance) P-C4' energy: -27.333
flat angles C4'-P-C4' energy: -33.651
flat angles P-C4'-P energy: -20.034
tors. eta vs tors. theta energy: -41.975
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -496.108829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.108829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.415213 (E_RNA)
where:
Base-Base interactions energy: -354.352
where: short stacking energy: -133.209
Base-Backbone interact. energy: 0.071
local terms energy: -145.134739
where:
bonds (distance) C4'-P energy: -23.778
bonds (distance) P-C4' energy: -28.420
flat angles C4'-P-C4' energy: -30.065
flat angles P-C4'-P energy: -23.517
tors. eta vs tors. theta energy: -39.356
Dist. restrs. and SS energy: 3.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -502.478262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.478262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.919378 (E_RNA)
where:
Base-Base interactions energy: -376.301
where: short stacking energy: -142.822
Base-Backbone interact. energy: -1.540
local terms energy: -125.078784
where:
bonds (distance) C4'-P energy: -20.686
bonds (distance) P-C4' energy: -20.145
flat angles C4'-P-C4' energy: -30.514
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -33.733
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -482.381382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.381382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.816358 (E_RNA)
where:
Base-Base interactions energy: -349.556
where: short stacking energy: -133.703
Base-Backbone interact. energy: -1.348
local terms energy: -135.912653
where:
bonds (distance) C4'-P energy: -19.918
bonds (distance) P-C4' energy: -28.736
flat angles C4'-P-C4' energy: -29.336
flat angles P-C4'-P energy: -22.405
tors. eta vs tors. theta energy: -35.517
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: 5
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -490.356798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.356798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.901506 (E_RNA)
where:
Base-Base interactions energy: -356.892
where: short stacking energy: -133.171
Base-Backbone interact. energy: -0.021
local terms energy: -133.988791
where:
bonds (distance) C4'-P energy: -25.717
bonds (distance) P-C4' energy: -25.817
flat angles C4'-P-C4' energy: -27.589
flat angles P-C4'-P energy: -20.278
tors. eta vs tors. theta energy: -34.587
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -456.340801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.340801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.648348 (E_RNA)
where:
Base-Base interactions energy: -341.705
where: short stacking energy: -131.955
Base-Backbone interact. energy: -0.160
local terms energy: -117.782639
where:
bonds (distance) C4'-P energy: -20.107
bonds (distance) P-C4' energy: -22.475
flat angles C4'-P-C4' energy: -25.749
flat angles P-C4'-P energy: -18.075
tors. eta vs tors. theta energy: -31.376
Dist. restrs. and SS energy: 3.308 (S_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: 189
Temperature: 0.900000
Total energy: -586.088007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.088007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.493068 (E_RNA)
where:
Base-Base interactions energy: -415.953
where: short stacking energy: -161.351
Base-Backbone interact. energy: -0.000
local terms energy: -170.539439
where:
bonds (distance) C4'-P energy: -27.811
bonds (distance) P-C4' energy: -29.358
flat angles C4'-P-C4' energy: -32.721
flat angles P-C4'-P energy: -28.593
tors. eta vs tors. theta energy: -52.056
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -576.848100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.848100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.966223 (E_RNA)
where:
Base-Base interactions energy: -416.982
where: short stacking energy: -165.345
Base-Backbone interact. energy: -0.203
local terms energy: -159.781183
where:
bonds (distance) C4'-P energy: -28.528
bonds (distance) P-C4' energy: -26.326
flat angles C4'-P-C4' energy: -30.270
flat angles P-C4'-P energy: -24.761
tors. eta vs tors. theta energy: -49.896
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: 7
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -571.242524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.242524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.292364 (E_RNA)
where:
Base-Base interactions energy: -413.877
where: short stacking energy: -160.711
Base-Backbone interact. energy: -0.046
local terms energy: -157.369862
where:
bonds (distance) C4'-P energy: -28.305
bonds (distance) P-C4' energy: -30.038
flat angles C4'-P-C4' energy: -28.947
flat angles P-C4'-P energy: -21.889
tors. eta vs tors. theta energy: -48.190
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: 1
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -571.156370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.156370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.526771 (E_RNA)
where:
Base-Base interactions energy: -411.253
where: short stacking energy: -160.573
Base-Backbone interact. energy: -0.159
local terms energy: -160.114663
where:
bonds (distance) C4'-P energy: -27.827
bonds (distance) P-C4' energy: -27.716
flat angles C4'-P-C4' energy: -30.303
flat angles P-C4'-P energy: -26.519
tors. eta vs tors. theta energy: -47.749
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -524.909665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.909665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.453187 (E_RNA)
where:
Base-Base interactions energy: -382.762
where: short stacking energy: -144.385
Base-Backbone interact. energy: 0.143
local terms energy: -142.834888
where:
bonds (distance) C4'-P energy: -20.832
bonds (distance) P-C4' energy: -26.594
flat angles C4'-P-C4' energy: -32.465
flat angles P-C4'-P energy: -22.091
tors. eta vs tors. theta energy: -40.852
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: 9
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -514.297250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.297250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.753454 (E_RNA)
where:
Base-Base interactions energy: -381.049
where: short stacking energy: -147.706
Base-Backbone interact. energy: 1.971
local terms energy: -135.675537
where:
bonds (distance) C4'-P energy: -21.035
bonds (distance) P-C4' energy: -26.621
flat angles C4'-P-C4' energy: -28.470
flat angles P-C4'-P energy: -22.292
tors. eta vs tors. theta energy: -37.258
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -498.316634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.316634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.761566 (E_RNA)
where:
Base-Base interactions energy: -375.502
where: short stacking energy: -135.357
Base-Backbone interact. energy: 0.865
local terms energy: -124.124019
where:
bonds (distance) C4'-P energy: -25.037
bonds (distance) P-C4' energy: -23.013
flat angles C4'-P-C4' energy: -24.668
flat angles P-C4'-P energy: -18.783
tors. eta vs tors. theta energy: -32.623
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -500.545998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.545998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.022563 (E_RNA)
where:
Base-Base interactions energy: -379.082
where: short stacking energy: -142.359
Base-Backbone interact. energy: 1.565
local terms energy: -123.505290
where:
bonds (distance) C4'-P energy: -17.484
bonds (distance) P-C4' energy: -29.685
flat angles C4'-P-C4' energy: -25.890
flat angles P-C4'-P energy: -14.561
tors. eta vs tors. theta energy: -35.886
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: 9, replica: 10
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -475.182496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.182496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.830915 (E_RNA)
where:
Base-Base interactions energy: -360.365
where: short stacking energy: -143.559
Base-Backbone interact. energy: 3.387
local terms energy: -123.853482
where:
bonds (distance) C4'-P energy: -18.832
bonds (distance) P-C4' energy: -24.153
flat angles C4'-P-C4' energy: -22.928
flat angles P-C4'-P energy: -21.537
tors. eta vs tors. theta energy: -36.403
Dist. restrs. and SS energy: 5.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -444.995893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.995893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.537299 (E_RNA)
where:
Base-Base interactions energy: -345.917
where: short stacking energy: -126.964
Base-Backbone interact. energy: 1.345
local terms energy: -106.965349
where:
bonds (distance) C4'-P energy: -25.601
bonds (distance) P-C4' energy: -26.590
flat angles C4'-P-C4' energy: -19.600
flat angles P-C4'-P energy: -8.865
tors. eta vs tors. theta energy: -26.309
Dist. restrs. and SS energy: 6.541 (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: 3
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -577.466294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.466294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.765095 (E_RNA)
where:
Base-Base interactions energy: -411.551
where: short stacking energy: -156.737
Base-Backbone interact. energy: -0.609
local terms energy: -165.605402
where:
bonds (distance) C4'-P energy: -26.341
bonds (distance) P-C4' energy: -29.092
flat angles C4'-P-C4' energy: -35.035
flat angles P-C4'-P energy: -25.187
tors. eta vs tors. theta energy: -49.950
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -579.380311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.380311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.898480 (E_RNA)
where:
Base-Base interactions energy: -421.862
where: short stacking energy: -160.802
Base-Backbone interact. energy: -0.165
local terms energy: -157.871340
where:
bonds (distance) C4'-P energy: -27.062
bonds (distance) P-C4' energy: -31.703
flat angles C4'-P-C4' energy: -29.690
flat angles P-C4'-P energy: -19.866
tors. eta vs tors. theta energy: -49.551
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: 190
Temperature: 1.000000
Total energy: -568.030867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.030867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.520283 (E_RNA)
where:
Base-Base interactions energy: -416.457
where: short stacking energy: -165.347
Base-Backbone interact. energy: -0.049
local terms energy: -152.013600
where:
bonds (distance) C4'-P energy: -24.749
bonds (distance) P-C4' energy: -30.476
flat angles C4'-P-C4' energy: -32.061
flat angles P-C4'-P energy: -16.535
tors. eta vs tors. theta energy: -48.194
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -560.972128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.972128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.128093 (E_RNA)
where:
Base-Base interactions energy: -413.063
where: short stacking energy: -162.840
Base-Backbone interact. energy: -0.001
local terms energy: -148.673229
where:
bonds (distance) C4'-P energy: -23.186
bonds (distance) P-C4' energy: -24.108
flat angles C4'-P-C4' energy: -26.349
flat angles P-C4'-P energy: -23.746
tors. eta vs tors. theta energy: -51.284
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -505.750913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.750913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.204393 (E_RNA)
where:
Base-Base interactions energy: -363.113
where: short stacking energy: -140.809
Base-Backbone interact. energy: 0.504
local terms energy: -143.595526
where:
bonds (distance) C4'-P energy: -31.181
bonds (distance) P-C4' energy: -22.926
flat angles C4'-P-C4' energy: -30.861
flat angles P-C4'-P energy: -21.524
tors. eta vs tors. theta energy: -37.103
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: 6, replica: 4
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -524.523932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.523932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.980806 (E_RNA)
where:
Base-Base interactions energy: -371.224
where: short stacking energy: -142.736
Base-Backbone interact. energy: -0.123
local terms energy: -153.633740
where:
bonds (distance) C4'-P energy: -29.390
bonds (distance) P-C4' energy: -30.170
flat angles C4'-P-C4' energy: -28.875
flat angles P-C4'-P energy: -24.189
tors. eta vs tors. theta energy: -41.010
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -502.523738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.523738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.357757 (E_RNA)
where:
Base-Base interactions energy: -363.767
where: short stacking energy: -134.214
Base-Backbone interact. energy: -0.031
local terms energy: -143.559333
where:
bonds (distance) C4'-P energy: -27.277
bonds (distance) P-C4' energy: -33.042
flat angles C4'-P-C4' energy: -28.331
flat angles P-C4'-P energy: -18.302
tors. eta vs tors. theta energy: -36.608
Dist. restrs. and SS energy: 4.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -485.857626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.857626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.348150 (E_RNA)
where:
Base-Base interactions energy: -367.660
where: short stacking energy: -136.103
Base-Backbone interact. energy: -0.603
local terms energy: -118.085228
where:
bonds (distance) C4'-P energy: -20.944
bonds (distance) P-C4' energy: -19.972
flat angles C4'-P-C4' energy: -28.221
flat angles P-C4'-P energy: -11.453
tors. eta vs tors. theta energy: -37.495
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: 9, replica: 10
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -464.917295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.917295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.022417 (E_RNA)
where:
Base-Base interactions energy: -334.831
where: short stacking energy: -132.817
Base-Backbone interact. energy: -0.544
local terms energy: -131.647558
where:
bonds (distance) C4'-P energy: -19.010
bonds (distance) P-C4' energy: -25.103
flat angles C4'-P-C4' energy: -28.857
flat angles P-C4'-P energy: -21.863
tors. eta vs tors. theta energy: -36.814
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -469.580030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.580030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.935404 (E_RNA)
where:
Base-Base interactions energy: -340.259
where: short stacking energy: -120.662
Base-Backbone interact. energy: 2.469
local terms energy: -137.144949
where:
bonds (distance) C4'-P energy: -30.377
bonds (distance) P-C4' energy: -24.816
flat angles C4'-P-C4' energy: -28.683
flat angles P-C4'-P energy: -18.167
tors. eta vs tors. theta energy: -35.102
Dist. restrs. and SS energy: 5.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -586.686563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.686563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.755460 (E_RNA)
where:
Base-Base interactions energy: -420.540
where: short stacking energy: -164.182
Base-Backbone interact. energy: -0.375
local terms energy: -165.840816
where:
bonds (distance) C4'-P energy: -29.754
bonds (distance) P-C4' energy: -31.247
flat angles C4'-P-C4' energy: -31.587
flat angles P-C4'-P energy: -23.294
tors. eta vs tors. theta energy: -49.960
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -583.337490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.337490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.484155 (E_RNA)
where:
Base-Base interactions energy: -419.076
where: short stacking energy: -167.030
Base-Backbone interact. energy: -0.001
local terms energy: -164.406255
where:
bonds (distance) C4'-P energy: -29.428
bonds (distance) P-C4' energy: -28.262
flat angles C4'-P-C4' energy: -29.834
flat angles P-C4'-P energy: -24.459
tors. eta vs tors. theta energy: -52.422
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -572.732665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.732665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.875468 (E_RNA)
where:
Base-Base interactions energy: -417.577
where: short stacking energy: -161.931
Base-Backbone interact. energy: -0.001
local terms energy: -155.297207
where:
bonds (distance) C4'-P energy: -24.985
bonds (distance) P-C4' energy: -29.716
flat angles C4'-P-C4' energy: -30.672
flat angles P-C4'-P energy: -21.641
tors. eta vs tors. theta energy: -48.282
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: 9
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -514.472454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.472454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.987711 (E_RNA)
where:
Base-Base interactions energy: -379.630
where: short stacking energy: -144.078
Base-Backbone interact. energy: 0.117
local terms energy: -135.475389
where:
bonds (distance) C4'-P energy: -24.629
bonds (distance) P-C4' energy: -25.761
flat angles C4'-P-C4' energy: -32.662
flat angles P-C4'-P energy: -18.123
tors. eta vs tors. theta energy: -34.299
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -548.389306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.389306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.528250 (E_RNA)
where:
Base-Base interactions energy: -405.013
where: short stacking energy: -161.262
Base-Backbone interact. energy: -0.544
local terms energy: -144.228226
where:
bonds (distance) C4'-P energy: -25.015
bonds (distance) P-C4' energy: -20.865
flat angles C4'-P-C4' energy: -32.882
flat angles P-C4'-P energy: -20.719
tors. eta vs tors. theta energy: -44.747
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -522.148783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.148783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.570713 (E_RNA)
where:
Base-Base interactions energy: -382.776
where: short stacking energy: -149.545
Base-Backbone interact. energy: 1.517
local terms energy: -141.311436
where:
bonds (distance) C4'-P energy: -26.531
bonds (distance) P-C4' energy: -23.309
flat angles C4'-P-C4' energy: -31.877
flat angles P-C4'-P energy: -20.416
tors. eta vs tors. theta energy: -39.179
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: 7, replica: 4
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -494.596155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.596155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.964106 (E_RNA)
where:
Base-Base interactions energy: -362.852
where: short stacking energy: -133.584
Base-Backbone interact. energy: 1.211
local terms energy: -133.323216
where:
bonds (distance) C4'-P energy: -24.645
bonds (distance) P-C4' energy: -24.533
flat angles C4'-P-C4' energy: -31.335
flat angles P-C4'-P energy: -15.578
tors. eta vs tors. theta energy: -37.232
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: 5
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -500.536308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.536308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.086885 (E_RNA)
where:
Base-Base interactions energy: -371.260
where: short stacking energy: -142.137
Base-Backbone interact. energy: 0.850
local terms energy: -131.296283
where:
bonds (distance) C4'-P energy: -18.499
bonds (distance) P-C4' energy: -31.461
flat angles C4'-P-C4' energy: -27.856
flat angles P-C4'-P energy: -15.970
tors. eta vs tors. theta energy: -37.511
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -465.624399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.624399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.232557 (E_RNA)
where:
Base-Base interactions energy: -344.693
where: short stacking energy: -121.070
Base-Backbone interact. energy: -1.524
local terms energy: -120.016537
where:
bonds (distance) C4'-P energy: -11.687
bonds (distance) P-C4' energy: -22.221
flat angles C4'-P-C4' energy: -29.053
flat angles P-C4'-P energy: -22.077
tors. eta vs tors. theta energy: -34.979
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -466.975516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.975516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.218085 (E_RNA)
where:
Base-Base interactions energy: -356.097
where: short stacking energy: -126.107
Base-Backbone interact. energy: -0.387
local terms energy: -110.733369
where:
bonds (distance) C4'-P energy: -13.431
bonds (distance) P-C4' energy: -14.523
flat angles C4'-P-C4' energy: -29.149
flat angles P-C4'-P energy: -24.189
tors. eta vs tors. theta energy: -29.441
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: 1, replica: 7
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -594.786924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.786924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.920583 (E_RNA)
where:
Base-Base interactions energy: -429.057
where: short stacking energy: -168.239
Base-Backbone interact. energy: -0.005
local terms energy: -165.858668
where:
bonds (distance) C4'-P energy: -24.690
bonds (distance) P-C4' energy: -30.971
flat angles C4'-P-C4' energy: -33.374
flat angles P-C4'-P energy: -25.446
tors. eta vs tors. theta energy: -51.378
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: 3
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -568.162617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.162617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.221816 (E_RNA)
where:
Base-Base interactions energy: -415.455
where: short stacking energy: -167.988
Base-Backbone interact. energy: -0.116
local terms energy: -152.651059
where:
bonds (distance) C4'-P energy: -24.542
bonds (distance) P-C4' energy: -24.949
flat angles C4'-P-C4' energy: -30.170
flat angles P-C4'-P energy: -23.058
tors. eta vs tors. theta energy: -49.932
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: 8
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -568.051182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.051182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.421094 (E_RNA)
where:
Base-Base interactions energy: -412.106
where: short stacking energy: -162.559
Base-Backbone interact. energy: -0.280
local terms energy: -156.034792
where:
bonds (distance) C4'-P energy: -28.374
bonds (distance) P-C4' energy: -30.095
flat angles C4'-P-C4' energy: -31.804
flat angles P-C4'-P energy: -21.254
tors. eta vs tors. theta energy: -44.508
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: 9
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -506.417769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.417769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.158828 (E_RNA)
where:
Base-Base interactions energy: -384.999
where: short stacking energy: -148.015
Base-Backbone interact. energy: 5.349
local terms energy: -127.508616
where:
bonds (distance) C4'-P energy: -16.945
bonds (distance) P-C4' energy: -24.743
flat angles C4'-P-C4' energy: -32.156
flat angles P-C4'-P energy: -16.492
tors. eta vs tors. theta energy: -37.173
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: 5, replica: 6
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -523.663925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.663925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.031559 (E_RNA)
where:
Base-Base interactions energy: -383.634
where: short stacking energy: -145.084
Base-Backbone interact. energy: 1.005
local terms energy: -141.402738
where:
bonds (distance) C4'-P energy: -26.348
bonds (distance) P-C4' energy: -25.531
flat angles C4'-P-C4' energy: -31.598
flat angles P-C4'-P energy: -22.222
tors. eta vs tors. theta energy: -35.704
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -536.148130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.148130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.284683 (E_RNA)
where:
Base-Base interactions energy: -393.672
where: short stacking energy: -150.598
Base-Backbone interact. energy: -0.307
local terms energy: -142.306245
where:
bonds (distance) C4'-P energy: -24.327
bonds (distance) P-C4' energy: -28.829
flat angles C4'-P-C4' energy: -20.360
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -46.440
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: 7, replica: 5
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -511.906307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.906307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.208499 (E_RNA)
where:
Base-Base interactions energy: -387.507
where: short stacking energy: -146.998
Base-Backbone interact. energy: -0.242
local terms energy: -124.460024
where:
bonds (distance) C4'-P energy: -17.643
bonds (distance) P-C4' energy: -23.166
flat angles C4'-P-C4' energy: -29.970
flat angles P-C4'-P energy: -21.339
tors. eta vs tors. theta energy: -32.342
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -501.540789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.540789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.425660 (E_RNA)
where:
Base-Base interactions energy: -369.846
where: short stacking energy: -134.484
Base-Backbone interact. energy: 3.014
local terms energy: -138.593393
where:
bonds (distance) C4'-P energy: -30.644
bonds (distance) P-C4' energy: -20.755
flat angles C4'-P-C4' energy: -33.611
flat angles P-C4'-P energy: -19.060
tors. eta vs tors. theta energy: -34.523
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: 9, replica: 2
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -489.434565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.434565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.167321 (E_RNA)
where:
Base-Base interactions energy: -364.911
where: short stacking energy: -127.829
Base-Backbone interact. energy: -1.206
local terms energy: -124.050225
where:
bonds (distance) C4'-P energy: -25.928
bonds (distance) P-C4' energy: -24.766
flat angles C4'-P-C4' energy: -23.116
flat angles P-C4'-P energy: -15.978
tors. eta vs tors. theta energy: -34.263
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -452.506909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.506909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.954918 (E_RNA)
where:
Base-Base interactions energy: -335.879
where: short stacking energy: -118.660
Base-Backbone interact. energy: 2.807
local terms energy: -121.882764
where:
bonds (distance) C4'-P energy: -18.647
bonds (distance) P-C4' energy: -24.325
flat angles C4'-P-C4' energy: -25.595
flat angles P-C4'-P energy: -19.601
tors. eta vs tors. theta energy: -33.714
Dist. restrs. and SS energy: 2.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -586.608193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.608193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.827580 (E_RNA)
where:
Base-Base interactions energy: -423.079
where: short stacking energy: -169.741
Base-Backbone interact. energy: -0.001
local terms energy: -163.747808
where:
bonds (distance) C4'-P energy: -28.037
bonds (distance) P-C4' energy: -29.945
flat angles C4'-P-C4' energy: -32.070
flat angles P-C4'-P energy: -25.768
tors. eta vs tors. theta energy: -47.927
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -575.884768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.884768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.988177 (E_RNA)
where:
Base-Base interactions energy: -421.281
where: short stacking energy: -169.924
Base-Backbone interact. energy: -0.002
local terms energy: -154.705646
where:
bonds (distance) C4'-P energy: -24.496
bonds (distance) P-C4' energy: -30.047
flat angles C4'-P-C4' energy: -31.574
flat angles P-C4'-P energy: -17.425
tors. eta vs tors. theta energy: -51.164
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: 3
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -571.557983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.557983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.029827 (E_RNA)
where:
Base-Base interactions energy: -418.413
where: short stacking energy: -166.724
Base-Backbone interact. energy: -0.045
local terms energy: -153.572264
where:
bonds (distance) C4'-P energy: -24.317
bonds (distance) P-C4' energy: -24.425
flat angles C4'-P-C4' energy: -33.062
flat angles P-C4'-P energy: -22.284
tors. eta vs tors. theta energy: -49.483
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -524.161136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.161136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.626900 (E_RNA)
where:
Base-Base interactions energy: -390.353
where: short stacking energy: -148.772
Base-Backbone interact. energy: -0.358
local terms energy: -133.915690
where:
bonds (distance) C4'-P energy: -27.021
bonds (distance) P-C4' energy: -25.789
flat angles C4'-P-C4' energy: -25.512
flat angles P-C4'-P energy: -20.298
tors. eta vs tors. theta energy: -35.296
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -512.166924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.166924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.443366 (E_RNA)
where:
Base-Base interactions energy: -382.589
where: short stacking energy: -137.014
Base-Backbone interact. energy: -0.467
local terms energy: -129.386945
where:
bonds (distance) C4'-P energy: -23.467
bonds (distance) P-C4' energy: -22.122
flat angles C4'-P-C4' energy: -27.739
flat angles P-C4'-P energy: -19.382
tors. eta vs tors. theta energy: -36.677
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -538.218637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.218637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.353522 (E_RNA)
where:
Base-Base interactions energy: -397.973
where: short stacking energy: -160.104
Base-Backbone interact. energy: 1.231
local terms energy: -141.611791
where:
bonds (distance) C4'-P energy: -22.260
bonds (distance) P-C4' energy: -20.943
flat angles C4'-P-C4' energy: -29.617
flat angles P-C4'-P energy: -19.597
tors. eta vs tors. theta energy: -49.195
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -497.483210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.483210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.889815 (E_RNA)
where:
Base-Base interactions energy: -369.443
where: short stacking energy: -141.948
Base-Backbone interact. energy: 0.965
local terms energy: -129.411639
where:
bonds (distance) C4'-P energy: -23.756
bonds (distance) P-C4' energy: -23.081
flat angles C4'-P-C4' energy: -27.025
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -33.280
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: 2
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -491.269465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.269465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.971562 (E_RNA)
where:
Base-Base interactions energy: -354.977
where: short stacking energy: -133.504
Base-Backbone interact. energy: -1.196
local terms energy: -135.798657
where:
bonds (distance) C4'-P energy: -25.527
bonds (distance) P-C4' energy: -27.180
flat angles C4'-P-C4' energy: -27.799
flat angles P-C4'-P energy: -20.331
tors. eta vs tors. theta energy: -34.962
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: 4
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -494.087596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.087596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.069434 (E_RNA)
where:
Base-Base interactions energy: -362.850
where: short stacking energy: -135.641
Base-Backbone interact. energy: 1.238
local terms energy: -136.457395
where:
bonds (distance) C4'-P energy: -14.398
bonds (distance) P-C4' energy: -28.901
flat angles C4'-P-C4' energy: -29.506
flat angles P-C4'-P energy: -24.640
tors. eta vs tors. theta energy: -39.012
Dist. restrs. and SS energy: 3.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -445.105136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.105136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.903393 (E_RNA)
where:
Base-Base interactions energy: -343.917
where: short stacking energy: -115.998
Base-Backbone interact. energy: -0.176
local terms energy: -102.810263
where:
bonds (distance) C4'-P energy: -11.227
bonds (distance) P-C4' energy: -21.406
flat angles C4'-P-C4' energy: -22.586
flat angles P-C4'-P energy: -15.091
tors. eta vs tors. theta energy: -32.501
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -593.101833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.101833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.286764 (E_RNA)
where:
Base-Base interactions energy: -423.379
where: short stacking energy: -168.400
Base-Backbone interact. energy: -0.039
local terms energy: -169.868669
where:
bonds (distance) C4'-P energy: -28.201
bonds (distance) P-C4' energy: -32.664
flat angles C4'-P-C4' energy: -31.852
flat angles P-C4'-P energy: -28.352
tors. eta vs tors. theta energy: -48.799
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -577.287647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.287647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.342574 (E_RNA)
where:
Base-Base interactions energy: -413.661
where: short stacking energy: -164.170
Base-Backbone interact. energy: -0.364
local terms energy: -163.317850
where:
bonds (distance) C4'-P energy: -25.466
bonds (distance) P-C4' energy: -29.378
flat angles C4'-P-C4' energy: -35.508
flat angles P-C4'-P energy: -24.352
tors. eta vs tors. theta energy: -48.613
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: 3, replica: 3
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -564.496956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.496956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.603067 (E_RNA)
where:
Base-Base interactions energy: -405.756
where: short stacking energy: -158.835
Base-Backbone interact. energy: -0.381
local terms energy: -158.466745
where:
bonds (distance) C4'-P energy: -25.046
bonds (distance) P-C4' energy: -28.578
flat angles C4'-P-C4' energy: -33.512
flat angles P-C4'-P energy: -23.451
tors. eta vs tors. theta energy: -47.880
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: 4, replica: 6
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -526.527576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.527576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.775736 (E_RNA)
where:
Base-Base interactions energy: -391.007
where: short stacking energy: -143.838
Base-Backbone interact. energy: -0.541
local terms energy: -135.227757
where:
bonds (distance) C4'-P energy: -28.030
bonds (distance) P-C4' energy: -23.385
flat angles C4'-P-C4' energy: -30.970
flat angles P-C4'-P energy: -18.677
tors. eta vs tors. theta energy: -34.165
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: 1
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -542.382390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.382390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.124655 (E_RNA)
where:
Base-Base interactions energy: -392.165
where: short stacking energy: -150.732
Base-Backbone interact. energy: -0.070
local terms energy: -151.646667
where:
bonds (distance) C4'-P energy: -29.500
bonds (distance) P-C4' energy: -25.898
flat angles C4'-P-C4' energy: -33.665
flat angles P-C4'-P energy: -18.801
tors. eta vs tors. theta energy: -43.783
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -511.246152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.246152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.705942 (E_RNA)
where:
Base-Base interactions energy: -378.840
where: short stacking energy: -144.843
Base-Backbone interact. energy: -0.800
local terms energy: -132.066386
where:
bonds (distance) C4'-P energy: -20.399
bonds (distance) P-C4' energy: -22.824
flat angles C4'-P-C4' energy: -31.299
flat angles P-C4'-P energy: -22.338
tors. eta vs tors. theta energy: -35.207
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -513.848291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.848291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.506835 (E_RNA)
where:
Base-Base interactions energy: -376.206
where: short stacking energy: -140.505
Base-Backbone interact. energy: -0.529
local terms energy: -137.771740
where:
bonds (distance) C4'-P energy: -29.302
bonds (distance) P-C4' energy: -23.851
flat angles C4'-P-C4' energy: -26.045
flat angles P-C4'-P energy: -24.291
tors. eta vs tors. theta energy: -34.282
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -502.478839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.478839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.200754 (E_RNA)
where:
Base-Base interactions energy: -381.055
where: short stacking energy: -141.259
Base-Backbone interact. energy: -0.218
local terms energy: -121.928471
where:
bonds (distance) C4'-P energy: -19.720
bonds (distance) P-C4' energy: -21.792
flat angles C4'-P-C4' energy: -30.726
flat angles P-C4'-P energy: -16.560
tors. eta vs tors. theta energy: -33.130
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -481.879999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.879999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.433873 (E_RNA)
where:
Base-Base interactions energy: -361.032
where: short stacking energy: -136.497
Base-Backbone interact. energy: 0.830
local terms energy: -122.232242
where:
bonds (distance) C4'-P energy: -23.460
bonds (distance) P-C4' energy: -24.816
flat angles C4'-P-C4' energy: -21.852
flat angles P-C4'-P energy: -18.531
tors. eta vs tors. theta energy: -33.574
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: 10
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -448.214540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.214540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.603740 (E_RNA)
where:
Base-Base interactions energy: -328.729
where: short stacking energy: -123.796
Base-Backbone interact. energy: -0.526
local terms energy: -122.349011
where:
bonds (distance) C4'-P energy: -22.504
bonds (distance) P-C4' energy: -24.111
flat angles C4'-P-C4' energy: -26.113
flat angles P-C4'-P energy: -17.522
tors. eta vs tors. theta energy: -32.099
Dist. restrs. and SS energy: 3.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -585.635738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.635738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.812349 (E_RNA)
where:
Base-Base interactions energy: -422.562
where: short stacking energy: -168.499
Base-Backbone interact. energy: -0.002
local terms energy: -163.248772
where:
bonds (distance) C4'-P energy: -30.085
bonds (distance) P-C4' energy: -28.773
flat angles C4'-P-C4' energy: -31.401
flat angles P-C4'-P energy: -23.016
tors. eta vs tors. theta energy: -49.973
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -572.185597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.185597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.653250 (E_RNA)
where:
Base-Base interactions energy: -415.301
where: short stacking energy: -162.549
Base-Backbone interact. energy: -0.002
local terms energy: -157.349681
where:
bonds (distance) C4'-P energy: -28.280
bonds (distance) P-C4' energy: -27.738
flat angles C4'-P-C4' energy: -32.671
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -46.811
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: 3
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -572.285542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.285542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.617021 (E_RNA)
where:
Base-Base interactions energy: -419.278
where: short stacking energy: -173.794
Base-Backbone interact. energy: -0.049
local terms energy: -153.289617
where:
bonds (distance) C4'-P energy: -31.675
bonds (distance) P-C4' energy: -25.587
flat angles C4'-P-C4' energy: -29.512
flat angles P-C4'-P energy: -20.668
tors. eta vs tors. theta energy: -45.848
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: 1
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -555.025500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.025500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.608556 (E_RNA)
where:
Base-Base interactions energy: -399.898
where: short stacking energy: -158.774
Base-Backbone interact. energy: -0.004
local terms energy: -155.706501
where:
bonds (distance) C4'-P energy: -26.463
bonds (distance) P-C4' energy: -28.927
flat angles C4'-P-C4' energy: -33.787
flat angles P-C4'-P energy: -18.489
tors. eta vs tors. theta energy: -48.041
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: 6
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -518.113890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.113890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.663606 (E_RNA)
where:
Base-Base interactions energy: -391.517
where: short stacking energy: -145.755
Base-Backbone interact. energy: 1.437
local terms energy: -128.583428
where:
bonds (distance) C4'-P energy: -25.509
bonds (distance) P-C4' energy: -19.907
flat angles C4'-P-C4' energy: -28.750
flat angles P-C4'-P energy: -20.672
tors. eta vs tors. theta energy: -33.745
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -520.020995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.020995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.106495 (E_RNA)
where:
Base-Base interactions energy: -379.502
where: short stacking energy: -142.173
Base-Backbone interact. energy: 0.116
local terms energy: -140.720431
where:
bonds (distance) C4'-P energy: -25.937
bonds (distance) P-C4' energy: -28.565
flat angles C4'-P-C4' energy: -30.665
flat angles P-C4'-P energy: -16.907
tors. eta vs tors. theta energy: -38.647
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -493.757282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.757282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.314335 (E_RNA)
where:
Base-Base interactions energy: -373.575
where: short stacking energy: -144.964
Base-Backbone interact. energy: 2.901
local terms energy: -123.639473
where:
bonds (distance) C4'-P energy: -12.944
bonds (distance) P-C4' energy: -26.130
flat angles C4'-P-C4' energy: -30.408
flat angles P-C4'-P energy: -19.811
tors. eta vs tors. theta energy: -34.346
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: 8, replica: 4
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -473.913210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.913210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.352219 (E_RNA)
where:
Base-Base interactions energy: -350.564
where: short stacking energy: -121.187
Base-Backbone interact. energy: -0.015
local terms energy: -125.773189
where:
bonds (distance) C4'-P energy: -24.640
bonds (distance) P-C4' energy: -25.568
flat angles C4'-P-C4' energy: -25.281
flat angles P-C4'-P energy: -18.752
tors. eta vs tors. theta energy: -31.531
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -488.827942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.827942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.078009 (E_RNA)
where:
Base-Base interactions energy: -361.428
where: short stacking energy: -133.972
Base-Backbone interact. energy: -0.134
local terms energy: -127.515687
where:
bonds (distance) C4'-P energy: -19.431
bonds (distance) P-C4' energy: -22.899
flat angles C4'-P-C4' energy: -29.145
flat angles P-C4'-P energy: -19.409
tors. eta vs tors. theta energy: -36.632
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: 10
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -434.765544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.765544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.095296 (E_RNA)
where:
Base-Base interactions energy: -317.027
where: short stacking energy: -118.714
Base-Backbone interact. energy: -0.324
local terms energy: -122.744809
where:
bonds (distance) C4'-P energy: -16.792
bonds (distance) P-C4' energy: -29.438
flat angles C4'-P-C4' energy: -28.094
flat angles P-C4'-P energy: -15.596
tors. eta vs tors. theta energy: -32.825
Dist. restrs. and SS energy: 5.330 (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: 8
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -603.364542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.364542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.683380 (E_RNA)
where:
Base-Base interactions energy: -432.706
where: short stacking energy: -177.825
Base-Backbone interact. energy: -0.001
local terms energy: -170.976764
where:
bonds (distance) C4'-P energy: -32.192
bonds (distance) P-C4' energy: -31.274
flat angles C4'-P-C4' energy: -32.881
flat angles P-C4'-P energy: -24.452
tors. eta vs tors. theta energy: -50.178
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: 7
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -580.482768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.482768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.684225 (E_RNA)
where:
Base-Base interactions energy: -415.360
where: short stacking energy: -164.199
Base-Backbone interact. energy: -0.753
local terms energy: -164.571197
where:
bonds (distance) C4'-P energy: -33.107
bonds (distance) P-C4' energy: -30.529
flat angles C4'-P-C4' energy: -33.590
flat angles P-C4'-P energy: -18.214
tors. eta vs tors. theta energy: -49.131
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -576.757026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.757026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.007881 (E_RNA)
where:
Base-Base interactions energy: -414.461
where: short stacking energy: -163.715
Base-Backbone interact. energy: -0.000
local terms energy: -162.546251
where:
bonds (distance) C4'-P energy: -26.207
bonds (distance) P-C4' energy: -28.116
flat angles C4'-P-C4' energy: -34.211
flat angles P-C4'-P energy: -25.545
tors. eta vs tors. theta energy: -48.467
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -558.836502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.836502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.925696 (E_RNA)
where:
Base-Base interactions energy: -404.039
where: short stacking energy: -157.117
Base-Backbone interact. energy: -0.781
local terms energy: -154.105337
where:
bonds (distance) C4'-P energy: -24.838
bonds (distance) P-C4' energy: -27.476
flat angles C4'-P-C4' energy: -32.173
flat angles P-C4'-P energy: -22.014
tors. eta vs tors. theta energy: -47.604
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: 5
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -531.523887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.523887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.907078 (E_RNA)
where:
Base-Base interactions energy: -389.913
where: short stacking energy: -150.553
Base-Backbone interact. energy: -1.289
local terms energy: -140.704467
where:
bonds (distance) C4'-P energy: -19.977
bonds (distance) P-C4' energy: -26.322
flat angles C4'-P-C4' energy: -33.403
flat angles P-C4'-P energy: -22.368
tors. eta vs tors. theta energy: -38.635
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -513.648514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.648514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.240267 (E_RNA)
where:
Base-Base interactions energy: -376.035
where: short stacking energy: -141.547
Base-Backbone interact. energy: -0.185
local terms energy: -138.020204
where:
bonds (distance) C4'-P energy: -24.543
bonds (distance) P-C4' energy: -24.302
flat angles C4'-P-C4' energy: -29.682
flat angles P-C4'-P energy: -25.623
tors. eta vs tors. theta energy: -33.870
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -501.998240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.998240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.478944 (E_RNA)
where:
Base-Base interactions energy: -373.744
where: short stacking energy: -136.032
Base-Backbone interact. energy: 1.125
local terms energy: -129.859866
where:
bonds (distance) C4'-P energy: -28.047
bonds (distance) P-C4' energy: -19.348
flat angles C4'-P-C4' energy: -27.987
flat angles P-C4'-P energy: -16.533
tors. eta vs tors. theta energy: -37.944
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: 8, replica: 9
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -489.511348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.511348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.815564 (E_RNA)
where:
Base-Base interactions energy: -368.434
where: short stacking energy: -146.985
Base-Backbone interact. energy: -0.303
local terms energy: -122.078634
where:
bonds (distance) C4'-P energy: -18.481
bonds (distance) P-C4' energy: -23.686
flat angles C4'-P-C4' energy: -26.818
flat angles P-C4'-P energy: -18.784
tors. eta vs tors. theta energy: -34.310
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: 9, replica: 10
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -444.993030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.993030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.171797 (E_RNA)
where:
Base-Base interactions energy: -321.615
where: short stacking energy: -125.677
Base-Backbone interact. energy: 2.095
local terms energy: -130.651414
where:
bonds (distance) C4'-P energy: -20.962
bonds (distance) P-C4' energy: -27.723
flat angles C4'-P-C4' energy: -32.778
flat angles P-C4'-P energy: -17.231
tors. eta vs tors. theta energy: -31.957
Dist. restrs. and SS energy: 5.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -465.602525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.602525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.904976 (E_RNA)
where:
Base-Base interactions energy: -355.062
where: short stacking energy: -135.673
Base-Backbone interact. energy: -0.195
local terms energy: -113.648509
where:
bonds (distance) C4'-P energy: -16.079
bonds (distance) P-C4' energy: -20.324
flat angles C4'-P-C4' energy: -20.760
flat angles P-C4'-P energy: -18.624
tors. eta vs tors. theta energy: -37.861
Dist. restrs. and SS energy: 3.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -594.757831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.757831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.064036 (E_RNA)
where:
Base-Base interactions energy: -429.687
where: short stacking energy: -171.169
Base-Backbone interact. energy: -0.041
local terms energy: -165.335580
where:
bonds (distance) C4'-P energy: -30.746
bonds (distance) P-C4' energy: -27.038
flat angles C4'-P-C4' energy: -34.335
flat angles P-C4'-P energy: -23.711
tors. eta vs tors. theta energy: -49.507
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: 3
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -578.297484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.297484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.705064 (E_RNA)
where:
Base-Base interactions energy: -415.831
where: short stacking energy: -157.446
Base-Backbone interact. energy: -0.001
local terms energy: -162.873244
where:
bonds (distance) C4'-P energy: -26.368
bonds (distance) P-C4' energy: -30.467
flat angles C4'-P-C4' energy: -35.577
flat angles P-C4'-P energy: -21.795
tors. eta vs tors. theta energy: -48.667
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: 7
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -572.966322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.966322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.398537 (E_RNA)
where:
Base-Base interactions energy: -411.311
where: short stacking energy: -164.630
Base-Backbone interact. energy: -0.321
local terms energy: -161.766446
where:
bonds (distance) C4'-P energy: -26.902
bonds (distance) P-C4' energy: -25.708
flat angles C4'-P-C4' energy: -35.246
flat angles P-C4'-P energy: -24.624
tors. eta vs tors. theta energy: -49.287
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -562.377650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.377650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.637932 (E_RNA)
where:
Base-Base interactions energy: -408.562
where: short stacking energy: -167.227
Base-Backbone interact. energy: -0.019
local terms energy: -158.279053
where:
bonds (distance) C4'-P energy: -24.359
bonds (distance) P-C4' energy: -31.060
flat angles C4'-P-C4' energy: -29.795
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -51.835
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.222 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -518.745401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.745401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.408201 (E_RNA)
where:
Base-Base interactions energy: -381.552
where: short stacking energy: -146.306
Base-Backbone interact. energy: 2.033
local terms energy: -139.888597
where:
bonds (distance) C4'-P energy: -28.776
bonds (distance) P-C4' energy: -23.551
flat angles C4'-P-C4' energy: -30.051
flat angles P-C4'-P energy: -22.766
tors. eta vs tors. theta energy: -34.744
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -515.851580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.851580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.635452 (E_RNA)
where:
Base-Base interactions energy: -381.264
where: short stacking energy: -146.331
Base-Backbone interact. energy: 4.573
local terms energy: -139.944244
where:
bonds (distance) C4'-P energy: -28.179
bonds (distance) P-C4' energy: -15.783
flat angles C4'-P-C4' energy: -31.305
flat angles P-C4'-P energy: -24.019
tors. eta vs tors. theta energy: -40.658
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: 6
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -485.772983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.772983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.285276 (E_RNA)
where:
Base-Base interactions energy: -360.582
where: short stacking energy: -135.678
Base-Backbone interact. energy: 0.022
local terms energy: -125.724776
where:
bonds (distance) C4'-P energy: -15.598
bonds (distance) P-C4' energy: -32.657
flat angles C4'-P-C4' energy: -26.243
flat angles P-C4'-P energy: -18.556
tors. eta vs tors. theta energy: -32.671
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -489.381575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.381575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.940433 (E_RNA)
where:
Base-Base interactions energy: -368.377
where: short stacking energy: -138.545
Base-Backbone interact. energy: -0.478
local terms energy: -121.085464
where:
bonds (distance) C4'-P energy: -17.203
bonds (distance) P-C4' energy: -23.365
flat angles C4'-P-C4' energy: -27.456
flat angles P-C4'-P energy: -19.792
tors. eta vs tors. theta energy: -33.269
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: 9, replica: 10
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -448.037036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.037036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.631726 (E_RNA)
where:
Base-Base interactions energy: -324.557
where: short stacking energy: -124.577
Base-Backbone interact. energy: -0.579
local terms energy: -125.495743
where:
bonds (distance) C4'-P energy: -23.734
bonds (distance) P-C4' energy: -22.483
flat angles C4'-P-C4' energy: -21.794
flat angles P-C4'-P energy: -20.490
tors. eta vs tors. theta energy: -36.995
Dist. restrs. and SS energy: 2.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -497.193753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.193753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.611441 (E_RNA)
where:
Base-Base interactions energy: -368.350
where: short stacking energy: -138.148
Base-Backbone interact. energy: -0.968
local terms energy: -128.294225
where:
bonds (distance) C4'-P energy: -15.665
bonds (distance) P-C4' energy: -30.152
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -17.897
tors. eta vs tors. theta energy: -34.932
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -589.148266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.148266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.181362 (E_RNA)
where:
Base-Base interactions energy: -427.229
where: short stacking energy: -169.744
Base-Backbone interact. energy: -0.069
local terms energy: -161.883480
where:
bonds (distance) C4'-P energy: -28.753
bonds (distance) P-C4' energy: -28.034
flat angles C4'-P-C4' energy: -26.865
flat angles P-C4'-P energy: -27.587
tors. eta vs tors. theta energy: -50.644
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: 8
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -578.929192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.929192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.018348 (E_RNA)
where:
Base-Base interactions energy: -423.176
where: short stacking energy: -171.729
Base-Backbone interact. energy: 0.035
local terms energy: -155.877221
where:
bonds (distance) C4'-P energy: -25.258
bonds (distance) P-C4' energy: -23.920
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -26.327
tors. eta vs tors. theta energy: -50.400
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: 1
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -568.783358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.783358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.084916 (E_RNA)
where:
Base-Base interactions energy: -411.662
where: short stacking energy: -164.500
Base-Backbone interact. energy: -0.239
local terms energy: -157.184776
where:
bonds (distance) C4'-P energy: -31.459
bonds (distance) P-C4' energy: -25.735
flat angles C4'-P-C4' energy: -28.170
flat angles P-C4'-P energy: -21.907
tors. eta vs tors. theta energy: -49.914
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: 198
Temperature: 1.050000
Total energy: -557.884457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.884457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.037537 (E_RNA)
where:
Base-Base interactions energy: -396.007
where: short stacking energy: -155.736
Base-Backbone interact. energy: -0.124
local terms energy: -161.906022
where:
bonds (distance) C4'-P energy: -29.311
bonds (distance) P-C4' energy: -29.213
flat angles C4'-P-C4' energy: -29.556
flat angles P-C4'-P energy: -25.781
tors. eta vs tors. theta energy: -48.045
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -532.616157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.616157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.046544 (E_RNA)
where:
Base-Base interactions energy: -383.623
where: short stacking energy: -144.163
Base-Backbone interact. energy: 2.831
local terms energy: -152.255173
where:
bonds (distance) C4'-P energy: -33.362
bonds (distance) P-C4' energy: -25.125
flat angles C4'-P-C4' energy: -32.171
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -37.114
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: 6, replica: 4
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -501.479695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.479695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.832862 (E_RNA)
where:
Base-Base interactions energy: -370.131
where: short stacking energy: -140.570
Base-Backbone interact. energy: 1.347
local terms energy: -133.048267
where:
bonds (distance) C4'-P energy: -27.514
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -28.848
flat angles P-C4'-P energy: -23.276
tors. eta vs tors. theta energy: -34.962
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: 9
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -504.544425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.544425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.027930 (E_RNA)
where:
Base-Base interactions energy: -368.627
where: short stacking energy: -136.447
Base-Backbone interact. energy: -0.099
local terms energy: -136.302612
where:
bonds (distance) C4'-P energy: -21.916
bonds (distance) P-C4' energy: -31.364
flat angles C4'-P-C4' energy: -28.938
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -33.527
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -500.142348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.142348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.901095 (E_RNA)
where:
Base-Base interactions energy: -369.047
where: short stacking energy: -139.485
Base-Backbone interact. energy: 0.644
local terms energy: -132.497945
where:
bonds (distance) C4'-P energy: -17.864
bonds (distance) P-C4' energy: -23.094
flat angles C4'-P-C4' energy: -33.390
flat angles P-C4'-P energy: -21.526
tors. eta vs tors. theta energy: -36.625
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: 9, replica: 2
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -498.127427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.127427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.352071 (E_RNA)
where:
Base-Base interactions energy: -366.174
where: short stacking energy: -129.247
Base-Backbone interact. energy: 0.925
local terms energy: -133.103357
where:
bonds (distance) C4'-P energy: -19.951
bonds (distance) P-C4' energy: -28.951
flat angles C4'-P-C4' energy: -28.926
flat angles P-C4'-P energy: -18.973
tors. eta vs tors. theta energy: -36.303
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -439.719608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.719608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.088750 (E_RNA)
where:
Base-Base interactions energy: -329.816
where: short stacking energy: -117.483
Base-Backbone interact. energy: 2.002
local terms energy: -115.275459
where:
bonds (distance) C4'-P energy: -25.378
bonds (distance) P-C4' energy: -19.546
flat angles C4'-P-C4' energy: -20.146
flat angles P-C4'-P energy: -15.212
tors. eta vs tors. theta energy: -34.994
Dist. restrs. and SS energy: 3.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -588.182256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.182256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.640638 (E_RNA)
where:
Base-Base interactions energy: -430.064
where: short stacking energy: -170.512
Base-Backbone interact. energy: -0.021
local terms energy: -158.556339
where:
bonds (distance) C4'-P energy: -26.418
bonds (distance) P-C4' energy: -28.504
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -23.392
tors. eta vs tors. theta energy: -47.455
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -583.730873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.730873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.064651 (E_RNA)
where:
Base-Base interactions energy: -425.951
where: short stacking energy: -171.711
Base-Backbone interact. energy: -0.004
local terms energy: -158.110339
where:
bonds (distance) C4'-P energy: -25.688
bonds (distance) P-C4' energy: -26.074
flat angles C4'-P-C4' energy: -34.141
flat angles P-C4'-P energy: -21.735
tors. eta vs tors. theta energy: -50.472
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: 8
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -575.268966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.268966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.417036 (E_RNA)
where:
Base-Base interactions energy: -415.294
where: short stacking energy: -166.301
Base-Backbone interact. energy: -0.003
local terms energy: -161.453421
where:
bonds (distance) C4'-P energy: -24.295
bonds (distance) P-C4' energy: -29.639
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -28.888
tors. eta vs tors. theta energy: -48.623
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -561.948268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.948268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.372716 (E_RNA)
where:
Base-Base interactions energy: -414.381
where: short stacking energy: -165.668
Base-Backbone interact. energy: -0.015
local terms energy: -147.977271
where:
bonds (distance) C4'-P energy: -19.838
bonds (distance) P-C4' energy: -26.481
flat angles C4'-P-C4' energy: -30.883
flat angles P-C4'-P energy: -23.589
tors. eta vs tors. theta energy: -47.187
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: 5
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -525.730738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.730738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.067725 (E_RNA)
where:
Base-Base interactions energy: -397.686
where: short stacking energy: -149.730
Base-Backbone interact. energy: 0.128
local terms energy: -128.510219
where:
bonds (distance) C4'-P energy: -21.661
bonds (distance) P-C4' energy: -21.391
flat angles C4'-P-C4' energy: -27.077
flat angles P-C4'-P energy: -20.103
tors. eta vs tors. theta energy: -38.279
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: 4
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -516.791619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.791619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.239681 (E_RNA)
where:
Base-Base interactions energy: -381.126
where: short stacking energy: -147.601
Base-Backbone interact. energy: -0.935
local terms energy: -135.178782
where:
bonds (distance) C4'-P energy: -20.227
bonds (distance) P-C4' energy: -28.089
flat angles C4'-P-C4' energy: -28.359
flat angles P-C4'-P energy: -19.128
tors. eta vs tors. theta energy: -39.376
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: 9
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -508.957751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.957751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.267127 (E_RNA)
where:
Base-Base interactions energy: -374.692
where: short stacking energy: -141.368
Base-Backbone interact. energy: 0.004
local terms energy: -134.579213
where:
bonds (distance) C4'-P energy: -25.770
bonds (distance) P-C4' energy: -26.049
flat angles C4'-P-C4' energy: -29.334
flat angles P-C4'-P energy: -19.124
tors. eta vs tors. theta energy: -34.303
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -495.685613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.685613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.242257 (E_RNA)
where:
Base-Base interactions energy: -364.887
where: short stacking energy: -138.130
Base-Backbone interact. energy: 1.156
local terms energy: -132.510805
where:
bonds (distance) C4'-P energy: -23.912
bonds (distance) P-C4' energy: -23.216
flat angles C4'-P-C4' energy: -27.102
flat angles P-C4'-P energy: -21.346
tors. eta vs tors. theta energy: -36.935
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -485.298373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.298373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.207241 (E_RNA)
where:
Base-Base interactions energy: -357.107
where: short stacking energy: -130.976
Base-Backbone interact. energy: -0.567
local terms energy: -128.532485
where:
bonds (distance) C4'-P energy: -22.617
bonds (distance) P-C4' energy: -21.340
flat angles C4'-P-C4' energy: -24.075
flat angles P-C4'-P energy: -21.824
tors. eta vs tors. theta energy: -38.677
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -436.957416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.957416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.564558 (E_RNA)
where:
Base-Base interactions energy: -320.067
where: short stacking energy: -123.796
Base-Backbone interact. energy: -1.071
local terms energy: -117.427116
where:
bonds (distance) C4'-P energy: -22.870
bonds (distance) P-C4' energy: -23.227
flat angles C4'-P-C4' energy: -25.888
flat angles P-C4'-P energy: -16.383
tors. eta vs tors. theta energy: -29.060
Dist. restrs. and SS energy: 1.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -585.867080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.867080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.050491 (E_RNA)
where:
Base-Base interactions energy: -421.953
where: short stacking energy: -169.524
Base-Backbone interact. energy: -0.003
local terms energy: -164.094788
where:
bonds (distance) C4'-P energy: -25.772
bonds (distance) P-C4' energy: -31.381
flat angles C4'-P-C4' energy: -30.681
flat angles P-C4'-P energy: -25.272
tors. eta vs tors. theta energy: -50.989
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -585.043274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.043274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.216712 (E_RNA)
where:
Base-Base interactions energy: -423.104
where: short stacking energy: -166.497
Base-Backbone interact. energy: -0.255
local terms energy: -161.858475
where:
bonds (distance) C4'-P energy: -28.129
bonds (distance) P-C4' energy: -26.711
flat angles C4'-P-C4' energy: -30.467
flat angles P-C4'-P energy: -23.755
tors. eta vs tors. theta energy: -52.797
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -580.052687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.052687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.268364 (E_RNA)
where:
Base-Base interactions energy: -423.347
where: short stacking energy: -167.902
Base-Backbone interact. energy: -0.485
local terms energy: -156.435599
where:
bonds (distance) C4'-P energy: -28.471
bonds (distance) P-C4' energy: -27.688
flat angles C4'-P-C4' energy: -29.851
flat angles P-C4'-P energy: -20.729
tors. eta vs tors. theta energy: -49.697
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: 8
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -572.376951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.376951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.574824 (E_RNA)
where:
Base-Base interactions energy: -419.446
where: short stacking energy: -166.645
Base-Backbone interact. energy: -0.003
local terms energy: -153.465242
where:
bonds (distance) C4'-P energy: -21.013
bonds (distance) P-C4' energy: -26.671
flat angles C4'-P-C4' energy: -30.659
flat angles P-C4'-P energy: -24.409
tors. eta vs tors. theta energy: -50.714
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -526.722055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.722055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.466501 (E_RNA)
where:
Base-Base interactions energy: -380.109
where: short stacking energy: -144.632
Base-Backbone interact. energy: -1.876
local terms energy: -145.481338
where:
bonds (distance) C4'-P energy: -28.878
bonds (distance) P-C4' energy: -24.226
flat angles C4'-P-C4' energy: -29.706
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -40.383
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -515.365571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.365571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.427092 (E_RNA)
where:
Base-Base interactions energy: -392.768
where: short stacking energy: -146.701
Base-Backbone interact. energy: -0.923
local terms energy: -122.208511
where:
bonds (distance) C4'-P energy: -21.295
bonds (distance) P-C4' energy: -17.840
flat angles C4'-P-C4' energy: -31.200
flat angles P-C4'-P energy: -18.745
tors. eta vs tors. theta energy: -33.129
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -512.250453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.250453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.857198 (E_RNA)
where:
Base-Base interactions energy: -380.120
where: short stacking energy: -141.268
Base-Backbone interact. energy: -0.247
local terms energy: -132.490127
where:
bonds (distance) C4'-P energy: -27.098
bonds (distance) P-C4' energy: -30.452
flat angles C4'-P-C4' energy: -28.745
flat angles P-C4'-P energy: -15.756
tors. eta vs tors. theta energy: -30.438
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: 200
Temperature: 1.250000
Total energy: -497.993689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.993689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.634947 (E_RNA)
where:
Base-Base interactions energy: -360.402
where: short stacking energy: -136.185
Base-Backbone interact. energy: 1.483
local terms energy: -139.716241
where:
bonds (distance) C4'-P energy: -27.640
bonds (distance) P-C4' energy: -24.202
flat angles C4'-P-C4' energy: -26.225
flat angles P-C4'-P energy: -24.473
tors. eta vs tors. theta energy: -37.177
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: 9, replica: 10
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -431.855153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.855153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.711607 (E_RNA)
where:
Base-Base interactions energy: -324.018
where: short stacking energy: -122.005
Base-Backbone interact. energy: -0.366
local terms energy: -111.328429
where:
bonds (distance) C4'-P energy: -23.692
bonds (distance) P-C4' energy: -22.536
flat angles C4'-P-C4' energy: -22.150
flat angles P-C4'-P energy: -12.033
tors. eta vs tors. theta energy: -30.917
Dist. restrs. and SS energy: 3.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -489.026545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.026545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.930242 (E_RNA)
where:
Base-Base interactions energy: -371.734
where: short stacking energy: -138.130
Base-Backbone interact. energy: -0.463
local terms energy: -117.733023
where:
bonds (distance) C4'-P energy: -18.103
bonds (distance) P-C4' energy: -23.451
flat angles C4'-P-C4' energy: -29.229
flat angles P-C4'-P energy: -10.412
tors. eta vs tors. theta energy: -36.538
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -590.272266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.272266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.597562 (E_RNA)
where:
Base-Base interactions energy: -424.971
where: short stacking energy: -170.650
Base-Backbone interact. energy: -0.123
local terms energy: -165.503433
where:
bonds (distance) C4'-P energy: -29.404
bonds (distance) P-C4' energy: -26.787
flat angles C4'-P-C4' energy: -34.440
flat angles P-C4'-P energy: -26.764
tors. eta vs tors. theta energy: -48.108
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: 3
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -579.896044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.896044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.444001 (E_RNA)
where:
Base-Base interactions energy: -420.786
where: short stacking energy: -165.553
Base-Backbone interact. energy: -0.239
local terms energy: -159.419192
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -32.602
flat angles C4'-P-C4' energy: -30.127
flat angles P-C4'-P energy: -20.808
tors. eta vs tors. theta energy: -49.359
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: 3, replica: 7
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -567.437633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.437633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.927557 (E_RNA)
where:
Base-Base interactions energy: -418.377
where: short stacking energy: -167.600
Base-Backbone interact. energy: -0.037
local terms energy: -149.513453
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -24.829
flat angles C4'-P-C4' energy: -30.045
flat angles P-C4'-P energy: -20.321
tors. eta vs tors. theta energy: -47.029
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -566.320917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.320917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.634406 (E_RNA)
where:
Base-Base interactions energy: -411.887
where: short stacking energy: -164.112
Base-Backbone interact. energy: -0.084
local terms energy: -154.663430
where:
bonds (distance) C4'-P energy: -27.924
bonds (distance) P-C4' energy: -27.492
flat angles C4'-P-C4' energy: -31.367
flat angles P-C4'-P energy: -20.501
tors. eta vs tors. theta energy: -47.379
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: 4
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -525.445419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.445419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.955565 (E_RNA)
where:
Base-Base interactions energy: -385.391
where: short stacking energy: -145.151
Base-Backbone interact. energy: 0.547
local terms energy: -141.111761
where:
bonds (distance) C4'-P energy: -22.052
bonds (distance) P-C4' energy: -31.297
flat angles C4'-P-C4' energy: -30.040
flat angles P-C4'-P energy: -19.177
tors. eta vs tors. theta energy: -38.546
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: 2
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -515.237630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.237630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.733079 (E_RNA)
where:
Base-Base interactions energy: -379.544
where: short stacking energy: -143.195
Base-Backbone interact. energy: -0.141
local terms energy: -136.048629
where:
bonds (distance) C4'-P energy: -23.547
bonds (distance) P-C4' energy: -27.061
flat angles C4'-P-C4' energy: -30.440
flat angles P-C4'-P energy: -19.973
tors. eta vs tors. theta energy: -35.028
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -502.524788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.524788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.158013 (E_RNA)
where:
Base-Base interactions energy: -372.036
where: short stacking energy: -137.702
Base-Backbone interact. energy: 0.569
local terms energy: -131.690454
where:
bonds (distance) C4'-P energy: -23.859
bonds (distance) P-C4' energy: -25.333
flat angles C4'-P-C4' energy: -31.712
flat angles P-C4'-P energy: -16.840
tors. eta vs tors. theta energy: -33.947
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -476.294349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.294349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.695576 (E_RNA)
where:
Base-Base interactions energy: -341.364
where: short stacking energy: -130.423
Base-Backbone interact. energy: -0.514
local terms energy: -134.818361
where:
bonds (distance) C4'-P energy: -27.149
bonds (distance) P-C4' energy: -25.808
flat angles C4'-P-C4' energy: -23.384
flat angles P-C4'-P energy: -23.839
tors. eta vs tors. theta energy: -34.638
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: 10
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -453.270570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.270570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.758091 (E_RNA)
where:
Base-Base interactions energy: -334.962
where: short stacking energy: -123.634
Base-Backbone interact. energy: -0.501
local terms energy: -120.295030
where:
bonds (distance) C4'-P energy: -24.328
bonds (distance) P-C4' energy: -21.626
flat angles C4'-P-C4' energy: -25.091
flat angles P-C4'-P energy: -17.196
tors. eta vs tors. theta energy: -32.053
Dist. restrs. and SS energy: 2.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -470.203506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.203506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.119518 (E_RNA)
where:
Base-Base interactions energy: -346.460
where: short stacking energy: -131.662
Base-Backbone interact. energy: -1.392
local terms energy: -123.603066
where:
bonds (distance) C4'-P energy: -26.420
bonds (distance) P-C4' energy: -20.006
flat angles C4'-P-C4' energy: -25.148
flat angles P-C4'-P energy: -20.559
tors. eta vs tors. theta energy: -31.470
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -595.186145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.186145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.228456 (E_RNA)
where:
Base-Base interactions energy: -431.450
where: short stacking energy: -176.399
Base-Backbone interact. energy: -0.004
local terms energy: -163.774958
where:
bonds (distance) C4'-P energy: -31.551
bonds (distance) P-C4' energy: -27.688
flat angles C4'-P-C4' energy: -32.693
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -49.218
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: 3
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -576.260369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.260369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.466205 (E_RNA)
where:
Base-Base interactions energy: -422.517
where: short stacking energy: -166.398
Base-Backbone interact. energy: -0.002
local terms energy: -154.038242
where:
bonds (distance) C4'-P energy: -20.360
bonds (distance) P-C4' energy: -28.845
flat angles C4'-P-C4' energy: -30.038
flat angles P-C4'-P energy: -25.206
tors. eta vs tors. theta energy: -49.588
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -561.185375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.185375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.621115 (E_RNA)
where:
Base-Base interactions energy: -414.414
where: short stacking energy: -163.404
Base-Backbone interact. energy: -0.197
local terms energy: -147.010378
where:
bonds (distance) C4'-P energy: -19.973
bonds (distance) P-C4' energy: -29.200
flat angles C4'-P-C4' energy: -33.081
flat angles P-C4'-P energy: -20.368
tors. eta vs tors. theta energy: -44.388
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -564.744216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.744216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.317861 (E_RNA)
where:
Base-Base interactions energy: -406.326
where: short stacking energy: -159.550
Base-Backbone interact. energy: -0.028
local terms energy: -158.963810
where:
bonds (distance) C4'-P energy: -26.609
bonds (distance) P-C4' energy: -29.501
flat angles C4'-P-C4' energy: -30.214
flat angles P-C4'-P energy: -22.380
tors. eta vs tors. theta energy: -50.261
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -518.753537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.753537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.105744 (E_RNA)
where:
Base-Base interactions energy: -383.283
where: short stacking energy: -137.830
Base-Backbone interact. energy: 0.724
local terms energy: -136.546620
where:
bonds (distance) C4'-P energy: -22.580
bonds (distance) P-C4' energy: -28.616
flat angles C4'-P-C4' energy: -31.433
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -34.857
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -517.556930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.556930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.201319 (E_RNA)
where:
Base-Base interactions energy: -369.150
where: short stacking energy: -142.848
Base-Backbone interact. energy: -1.721
local terms energy: -147.329970
where:
bonds (distance) C4'-P energy: -30.631
bonds (distance) P-C4' energy: -27.272
flat angles C4'-P-C4' energy: -29.148
flat angles P-C4'-P energy: -20.143
tors. eta vs tors. theta energy: -40.136
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -491.462733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.462733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.172732 (E_RNA)
where:
Base-Base interactions energy: -359.095
where: short stacking energy: -132.565
Base-Backbone interact. energy: 0.528
local terms energy: -133.605293
where:
bonds (distance) C4'-P energy: -23.730
bonds (distance) P-C4' energy: -28.557
flat angles C4'-P-C4' energy: -26.310
flat angles P-C4'-P energy: -18.712
tors. eta vs tors. theta energy: -36.297
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -500.790251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.790251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.835483 (E_RNA)
where:
Base-Base interactions energy: -365.062
where: short stacking energy: -136.351
Base-Backbone interact. energy: -0.016
local terms energy: -136.758372
where:
bonds (distance) C4'-P energy: -24.070
bonds (distance) P-C4' energy: -25.627
flat angles C4'-P-C4' energy: -27.905
flat angles P-C4'-P energy: -21.251
tors. eta vs tors. theta energy: -37.905
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -485.128692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.128692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.675829 (E_RNA)
where:
Base-Base interactions energy: -355.679
where: short stacking energy: -131.991
Base-Backbone interact. energy: 1.872
local terms energy: -131.869619
where:
bonds (distance) C4'-P energy: -18.282
bonds (distance) P-C4' energy: -26.262
flat angles C4'-P-C4' energy: -32.979
flat angles P-C4'-P energy: -17.420
tors. eta vs tors. theta energy: -36.927
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -445.197688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.197688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.838660 (E_RNA)
where:
Base-Base interactions energy: -334.468
where: short stacking energy: -127.017
Base-Backbone interact. energy: -0.085
local terms energy: -113.285851
where:
bonds (distance) C4'-P energy: -22.808
bonds (distance) P-C4' energy: -19.005
flat angles C4'-P-C4' energy: -16.786
flat angles P-C4'-P energy: -21.067
tors. eta vs tors. theta energy: -33.620
Dist. restrs. and SS energy: 2.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -596.114850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.114850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.435312 (E_RNA)
where:
Base-Base interactions energy: -430.177
where: short stacking energy: -170.708
Base-Backbone interact. energy: -0.005
local terms energy: -166.253581
where:
bonds (distance) C4'-P energy: -29.583
bonds (distance) P-C4' energy: -30.350
flat angles C4'-P-C4' energy: -33.701
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -49.502
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -581.467985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.467985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.626673 (E_RNA)
where:
Base-Base interactions energy: -424.599
where: short stacking energy: -174.064
Base-Backbone interact. energy: -0.562
local terms energy: -156.465326
where:
bonds (distance) C4'-P energy: -29.359
bonds (distance) P-C4' energy: -24.899
flat angles C4'-P-C4' energy: -30.715
flat angles P-C4'-P energy: -22.087
tors. eta vs tors. theta energy: -49.406
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: 7
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -571.771462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.771462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.854226 (E_RNA)
where:
Base-Base interactions energy: -420.979
where: short stacking energy: -165.657
Base-Backbone interact. energy: -0.003
local terms energy: -150.873045
where:
bonds (distance) C4'-P energy: -23.482
bonds (distance) P-C4' energy: -25.379
flat angles C4'-P-C4' energy: -29.948
flat angles P-C4'-P energy: -23.844
tors. eta vs tors. theta energy: -48.220
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: 4, replica: 8
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -554.964286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.964286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.555519 (E_RNA)
where:
Base-Base interactions energy: -404.328
where: short stacking energy: -160.445
Base-Backbone interact. energy: -0.004
local terms energy: -151.224056
where:
bonds (distance) C4'-P energy: -24.598
bonds (distance) P-C4' energy: -28.019
flat angles C4'-P-C4' energy: -29.781
flat angles P-C4'-P energy: -22.000
tors. eta vs tors. theta energy: -46.827
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -530.425059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.425059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.842646 (E_RNA)
where:
Base-Base interactions energy: -387.051
where: short stacking energy: -145.273
Base-Backbone interact. energy: 0.277
local terms energy: -144.068425
where:
bonds (distance) C4'-P energy: -27.891
bonds (distance) P-C4' energy: -27.700
flat angles C4'-P-C4' energy: -32.995
flat angles P-C4'-P energy: -20.556
tors. eta vs tors. theta energy: -34.926
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: 203
Temperature: 1.150000
Total energy: -509.747553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.747553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.055774 (E_RNA)
where:
Base-Base interactions energy: -379.870
where: short stacking energy: -135.094
Base-Backbone interact. energy: -1.544
local terms energy: -128.641119
where:
bonds (distance) C4'-P energy: -27.933
bonds (distance) P-C4' energy: -30.101
flat angles C4'-P-C4' energy: -16.278
flat angles P-C4'-P energy: -18.371
tors. eta vs tors. theta energy: -35.958
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -492.011294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.011294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.562597 (E_RNA)
where:
Base-Base interactions energy: -356.006
where: short stacking energy: -135.004
Base-Backbone interact. energy: -0.086
local terms energy: -136.470320
where:
bonds (distance) C4'-P energy: -24.665
bonds (distance) P-C4' energy: -26.457
flat angles C4'-P-C4' energy: -28.256
flat angles P-C4'-P energy: -22.070
tors. eta vs tors. theta energy: -35.022
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -502.874573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.874573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.141994 (E_RNA)
where:
Base-Base interactions energy: -371.380
where: short stacking energy: -134.490
Base-Backbone interact. energy: 0.541
local terms energy: -132.302477
where:
bonds (distance) C4'-P energy: -26.314
bonds (distance) P-C4' energy: -21.066
flat angles C4'-P-C4' energy: -32.458
flat angles P-C4'-P energy: -18.885
tors. eta vs tors. theta energy: -33.579
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -483.797932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.797932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.416354 (E_RNA)
where:
Base-Base interactions energy: -364.262
where: short stacking energy: -133.840
Base-Backbone interact. energy: 0.601
local terms energy: -120.907664
where:
bonds (distance) C4'-P energy: -18.559
bonds (distance) P-C4' energy: -21.502
flat angles C4'-P-C4' energy: -26.756
flat angles P-C4'-P energy: -16.258
tors. eta vs tors. theta energy: -37.831
Dist. restrs. and SS energy: 0.618 (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: 10
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -451.312945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.312945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.266893 (E_RNA)
where:
Base-Base interactions energy: -323.559
where: short stacking energy: -121.616
Base-Backbone interact. energy: -0.551
local terms energy: -129.240841
where:
bonds (distance) C4'-P energy: -22.626
bonds (distance) P-C4' energy: -23.754
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -17.764
tors. eta vs tors. theta energy: -36.621
Dist. restrs. and SS energy: 1.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -589.823265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.823265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.020801 (E_RNA)
where:
Base-Base interactions energy: -421.328
where: short stacking energy: -167.519
Base-Backbone interact. energy: -0.324
local terms energy: -168.368797
where:
bonds (distance) C4'-P energy: -27.442
bonds (distance) P-C4' energy: -29.273
flat angles C4'-P-C4' energy: -34.473
flat angles P-C4'-P energy: -25.590
tors. eta vs tors. theta energy: -51.590
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: 3
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -575.267258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.267258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.309772 (E_RNA)
where:
Base-Base interactions energy: -414.860
where: short stacking energy: -162.160
Base-Backbone interact. energy: -0.835
local terms energy: -159.614769
where:
bonds (distance) C4'-P energy: -26.897
bonds (distance) P-C4' energy: -31.900
flat angles C4'-P-C4' energy: -32.027
flat angles P-C4'-P energy: -20.191
tors. eta vs tors. theta energy: -48.600
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: 3, replica: 8
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -572.212937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.212937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.418827 (E_RNA)
where:
Base-Base interactions energy: -420.516
where: short stacking energy: -170.344
Base-Backbone interact. energy: -0.122
local terms energy: -151.780351
where:
bonds (distance) C4'-P energy: -15.769
bonds (distance) P-C4' energy: -29.742
flat angles C4'-P-C4' energy: -33.948
flat angles P-C4'-P energy: -25.248
tors. eta vs tors. theta energy: -47.074
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -558.059249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.059249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.405681 (E_RNA)
where:
Base-Base interactions energy: -408.388
where: short stacking energy: -162.254
Base-Backbone interact. energy: -0.044
local terms energy: -149.974046
where:
bonds (distance) C4'-P energy: -19.693
bonds (distance) P-C4' energy: -28.932
flat angles C4'-P-C4' energy: -29.981
flat angles P-C4'-P energy: -23.672
tors. eta vs tors. theta energy: -47.696
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -522.914984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.914984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.609342 (E_RNA)
where:
Base-Base interactions energy: -382.293
where: short stacking energy: -145.893
Base-Backbone interact. energy: -0.170
local terms energy: -141.146891
where:
bonds (distance) C4'-P energy: -20.592
bonds (distance) P-C4' energy: -30.168
flat angles C4'-P-C4' energy: -34.063
flat angles P-C4'-P energy: -17.963
tors. eta vs tors. theta energy: -38.361
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -513.402177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.402177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.690342 (E_RNA)
where:
Base-Base interactions energy: -374.614
where: short stacking energy: -135.682
Base-Backbone interact. energy: -0.680
local terms energy: -138.395887
where:
bonds (distance) C4'-P energy: -18.529
bonds (distance) P-C4' energy: -32.978
flat angles C4'-P-C4' energy: -31.318
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: -35.327
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: 5
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -503.990210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.990210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.727074 (E_RNA)
where:
Base-Base interactions energy: -378.481
where: short stacking energy: -139.277
Base-Backbone interact. energy: 1.467
local terms energy: -129.232345
where:
bonds (distance) C4'-P energy: -25.460
bonds (distance) P-C4' energy: -20.954
flat angles C4'-P-C4' energy: -25.461
flat angles P-C4'-P energy: -20.816
tors. eta vs tors. theta energy: -36.542
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -484.849533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.849533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.488115 (E_RNA)
where:
Base-Base interactions energy: -363.509
where: short stacking energy: -133.459
Base-Backbone interact. energy: 0.573
local terms energy: -122.552318
where:
bonds (distance) C4'-P energy: -16.981
bonds (distance) P-C4' energy: -17.050
flat angles C4'-P-C4' energy: -31.063
flat angles P-C4'-P energy: -20.434
tors. eta vs tors. theta energy: -37.023
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -480.211514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.211514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.505021 (E_RNA)
where:
Base-Base interactions energy: -350.816
where: short stacking energy: -128.074
Base-Backbone interact. energy: -0.179
local terms energy: -131.165035
where:
bonds (distance) C4'-P energy: -20.875
bonds (distance) P-C4' energy: -29.033
flat angles C4'-P-C4' energy: -29.180
flat angles P-C4'-P energy: -18.098
tors. eta vs tors. theta energy: -33.979
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -469.540606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.540606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.111629 (E_RNA)
where:
Base-Base interactions energy: -343.279
where: short stacking energy: -136.299
Base-Backbone interact. energy: 0.460
local terms energy: -129.292416
where:
bonds (distance) C4'-P energy: -20.093
bonds (distance) P-C4' energy: -21.798
flat angles C4'-P-C4' energy: -31.724
flat angles P-C4'-P energy: -20.286
tors. eta vs tors. theta energy: -35.392
Dist. restrs. and SS energy: 2.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -590.314536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.314536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.454487 (E_RNA)
where:
Base-Base interactions energy: -419.249
where: short stacking energy: -163.989
Base-Backbone interact. energy: -0.004
local terms energy: -171.201264
where:
bonds (distance) C4'-P energy: -33.344
bonds (distance) P-C4' energy: -28.633
flat angles C4'-P-C4' energy: -33.461
flat angles P-C4'-P energy: -25.659
tors. eta vs tors. theta energy: -50.104
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: 3
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -576.585017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.585017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.083721 (E_RNA)
where:
Base-Base interactions energy: -418.789
where: short stacking energy: -168.507
Base-Backbone interact. energy: -0.002
local terms energy: -158.292567
where:
bonds (distance) C4'-P energy: -22.425
bonds (distance) P-C4' energy: -29.660
flat angles C4'-P-C4' energy: -32.850
flat angles P-C4'-P energy: -23.903
tors. eta vs tors. theta energy: -49.455
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -577.864313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.864313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.164062 (E_RNA)
where:
Base-Base interactions energy: -417.996
where: short stacking energy: -169.585
Base-Backbone interact. energy: -0.001
local terms energy: -160.167395
where:
bonds (distance) C4'-P energy: -26.979
bonds (distance) P-C4' energy: -27.752
flat angles C4'-P-C4' energy: -34.795
flat angles P-C4'-P energy: -21.370
tors. eta vs tors. theta energy: -49.271
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -551.774084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.774084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.899429 (E_RNA)
where:
Base-Base interactions energy: -405.685
where: short stacking energy: -158.713
Base-Backbone interact. energy: -0.010
local terms energy: -146.204737
where:
bonds (distance) C4'-P energy: -23.137
bonds (distance) P-C4' energy: -24.759
flat angles C4'-P-C4' energy: -30.076
flat angles P-C4'-P energy: -23.450
tors. eta vs tors. theta energy: -44.782
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: 9
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -539.471607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.471607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.078571 (E_RNA)
where:
Base-Base interactions energy: -397.107
where: short stacking energy: -150.315
Base-Backbone interact. energy: -1.095
local terms energy: -142.395722
where:
bonds (distance) C4'-P energy: -27.328
bonds (distance) P-C4' energy: -22.359
flat angles C4'-P-C4' energy: -30.003
flat angles P-C4'-P energy: -24.918
tors. eta vs tors. theta energy: -37.787
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -520.436112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.436112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.688824 (E_RNA)
where:
Base-Base interactions energy: -390.130
where: short stacking energy: -146.346
Base-Backbone interact. energy: 2.009
local terms energy: -132.567977
where:
bonds (distance) C4'-P energy: -24.424
bonds (distance) P-C4' energy: -20.232
flat angles C4'-P-C4' energy: -28.102
flat angles P-C4'-P energy: -22.925
tors. eta vs tors. theta energy: -36.884
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: 7, replica: 2
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -504.986733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.986733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.941878 (E_RNA)
where:
Base-Base interactions energy: -362.882
where: short stacking energy: -133.749
Base-Backbone interact. energy: -0.087
local terms energy: -142.972684
where:
bonds (distance) C4'-P energy: -23.613
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -32.125
flat angles P-C4'-P energy: -20.639
tors. eta vs tors. theta energy: -36.900
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -497.969011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.969011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.879949 (E_RNA)
where:
Base-Base interactions energy: -364.628
where: short stacking energy: -136.297
Base-Backbone interact. energy: -0.414
local terms energy: -133.838204
where:
bonds (distance) C4'-P energy: -21.241
bonds (distance) P-C4' energy: -27.031
flat angles C4'-P-C4' energy: -28.950
flat angles P-C4'-P energy: -21.332
tors. eta vs tors. theta energy: -35.284
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -489.402069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.402069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.257729 (E_RNA)
where:
Base-Base interactions energy: -363.641
where: short stacking energy: -136.834
Base-Backbone interact. energy: 0.846
local terms energy: -127.588598
where:
bonds (distance) C4'-P energy: -19.466
bonds (distance) P-C4' energy: -28.580
flat angles C4'-P-C4' energy: -26.713
flat angles P-C4'-P energy: -14.454
tors. eta vs tors. theta energy: -38.376
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -418.240546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.240546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.273556 (E_RNA)
where:
Base-Base interactions energy: -314.844
where: short stacking energy: -117.871
Base-Backbone interact. energy: 0.418
local terms energy: -107.846896
where:
bonds (distance) C4'-P energy: -23.278
bonds (distance) P-C4' energy: -17.355
flat angles C4'-P-C4' energy: -25.479
flat angles P-C4'-P energy: -9.217
tors. eta vs tors. theta energy: -32.518
Dist. restrs. and SS energy: 4.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -567.320393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.320393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.410050 (E_RNA)
where:
Base-Base interactions energy: -410.551
where: short stacking energy: -159.645
Base-Backbone interact. energy: -0.334
local terms energy: -156.524809
where:
bonds (distance) C4'-P energy: -25.445
bonds (distance) P-C4' energy: -30.306
flat angles C4'-P-C4' energy: -27.238
flat angles P-C4'-P energy: -24.861
tors. eta vs tors. theta energy: -48.675
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: 1
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -586.269549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.269549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.540610 (E_RNA)
where:
Base-Base interactions energy: -414.973
where: short stacking energy: -165.006
Base-Backbone interact. energy: 0.278
local terms energy: -171.846015
where:
bonds (distance) C4'-P energy: -29.340
bonds (distance) P-C4' energy: -33.783
flat angles C4'-P-C4' energy: -35.422
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -49.307
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: 8
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -577.187473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.187473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.453546 (E_RNA)
where:
Base-Base interactions energy: -417.720
where: short stacking energy: -163.225
Base-Backbone interact. energy: -0.004
local terms energy: -159.729560
where:
bonds (distance) C4'-P energy: -24.332
bonds (distance) P-C4' energy: -29.056
flat angles C4'-P-C4' energy: -31.119
flat angles P-C4'-P energy: -25.360
tors. eta vs tors. theta energy: -49.863
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -555.883825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.883825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.192446 (E_RNA)
where:
Base-Base interactions energy: -410.395
where: short stacking energy: -163.315
Base-Backbone interact. energy: -0.016
local terms energy: -145.781501
where:
bonds (distance) C4'-P energy: -26.287
bonds (distance) P-C4' energy: -25.796
flat angles C4'-P-C4' energy: -32.822
flat angles P-C4'-P energy: -17.121
tors. eta vs tors. theta energy: -43.756
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -517.566973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.566973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.911720 (E_RNA)
where:
Base-Base interactions energy: -380.316
where: short stacking energy: -143.185
Base-Backbone interact. energy: 1.822
local terms energy: -139.417991
where:
bonds (distance) C4'-P energy: -27.944
bonds (distance) P-C4' energy: -22.598
flat angles C4'-P-C4' energy: -34.917
flat angles P-C4'-P energy: -18.956
tors. eta vs tors. theta energy: -35.004
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: 9
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -516.469651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.469651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.978613 (E_RNA)
where:
Base-Base interactions energy: -384.019
where: short stacking energy: -137.851
Base-Backbone interact. energy: 0.278
local terms energy: -133.237948
where:
bonds (distance) C4'-P energy: -17.620
bonds (distance) P-C4' energy: -26.960
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -22.519
tors. eta vs tors. theta energy: -36.167
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: 4
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -500.634379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.634379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.932762 (E_RNA)
where:
Base-Base interactions energy: -373.769
where: short stacking energy: -145.261
Base-Backbone interact. energy: -0.724
local terms energy: -126.440618
where:
bonds (distance) C4'-P energy: -21.652
bonds (distance) P-C4' energy: -19.323
flat angles C4'-P-C4' energy: -26.756
flat angles P-C4'-P energy: -19.860
tors. eta vs tors. theta energy: -38.850
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -515.427370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.427370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.498500 (E_RNA)
where:
Base-Base interactions energy: -368.334
where: short stacking energy: -144.082
Base-Backbone interact. energy: 5.632
local terms energy: -153.796330
where:
bonds (distance) C4'-P energy: -29.370
bonds (distance) P-C4' energy: -30.902
flat angles C4'-P-C4' energy: -35.367
flat angles P-C4'-P energy: -18.356
tors. eta vs tors. theta energy: -39.802
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -491.975504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.975504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.655330 (E_RNA)
where:
Base-Base interactions energy: -379.142
where: short stacking energy: -145.715
Base-Backbone interact. energy: -1.133
local terms energy: -113.868912
where:
bonds (distance) C4'-P energy: -10.843
bonds (distance) P-C4' energy: -20.050
flat angles C4'-P-C4' energy: -22.993
flat angles P-C4'-P energy: -22.157
tors. eta vs tors. theta energy: -37.827
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -430.820427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.820427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.830043 (E_RNA)
where:
Base-Base interactions energy: -324.313
where: short stacking energy: -124.358
Base-Backbone interact. energy: -0.894
local terms energy: -108.623419
where:
bonds (distance) C4'-P energy: -23.248
bonds (distance) P-C4' energy: -20.136
flat angles C4'-P-C4' energy: -17.102
flat angles P-C4'-P energy: -14.573
tors. eta vs tors. theta energy: -33.565
Dist. restrs. and SS energy: 3.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -578.925982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.925982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.018959 (E_RNA)
where:
Base-Base interactions energy: -421.513
where: short stacking energy: -164.701
Base-Backbone interact. energy: -0.256
local terms energy: -157.347708
where:
bonds (distance) C4'-P energy: -25.965
bonds (distance) P-C4' energy: -29.133
flat angles C4'-P-C4' energy: -30.081
flat angles P-C4'-P energy: -24.950
tors. eta vs tors. theta energy: -47.218
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -575.510206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.510206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.559697 (E_RNA)
where:
Base-Base interactions energy: -416.455
where: short stacking energy: -158.303
Base-Backbone interact. energy: -0.002
local terms energy: -159.102902
where:
bonds (distance) C4'-P energy: -27.180
bonds (distance) P-C4' energy: -26.101
flat angles C4'-P-C4' energy: -34.710
flat angles P-C4'-P energy: -22.223
tors. eta vs tors. theta energy: -48.889
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: 1
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -578.584748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.584748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.824527 (E_RNA)
where:
Base-Base interactions energy: -418.702
where: short stacking energy: -171.921
Base-Backbone interact. energy: -0.580
local terms energy: -159.785153
where:
bonds (distance) C4'-P energy: -26.589
bonds (distance) P-C4' energy: -28.178
flat angles C4'-P-C4' energy: -30.660
flat angles P-C4'-P energy: -21.561
tors. eta vs tors. theta energy: -52.797
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -549.995833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.995833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.366318 (E_RNA)
where:
Base-Base interactions energy: -408.741
where: short stacking energy: -164.097
Base-Backbone interact. energy: -0.519
local terms energy: -141.106200
where:
bonds (distance) C4'-P energy: -15.115
bonds (distance) P-C4' energy: -34.490
flat angles C4'-P-C4' energy: -25.409
flat angles P-C4'-P energy: -18.021
tors. eta vs tors. theta energy: -48.071
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -503.694127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.694127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.291159 (E_RNA)
where:
Base-Base interactions energy: -372.862
where: short stacking energy: -139.304
Base-Backbone interact. energy: 0.913
local terms energy: -132.342157
where:
bonds (distance) C4'-P energy: -22.759
bonds (distance) P-C4' energy: -22.886
flat angles C4'-P-C4' energy: -28.191
flat angles P-C4'-P energy: -21.412
tors. eta vs tors. theta energy: -37.094
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -515.682206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.682206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.306907 (E_RNA)
where:
Base-Base interactions energy: -373.942
where: short stacking energy: -143.194
Base-Backbone interact. energy: 0.135
local terms energy: -142.499873
where:
bonds (distance) C4'-P energy: -31.860
bonds (distance) P-C4' energy: -23.064
flat angles C4'-P-C4' energy: -31.222
flat angles P-C4'-P energy: -22.798
tors. eta vs tors. theta energy: -33.556
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -502.251187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.251187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.694352 (E_RNA)
where:
Base-Base interactions energy: -365.902
where: short stacking energy: -135.018
Base-Backbone interact. energy: -0.283
local terms energy: -136.509020
where:
bonds (distance) C4'-P energy: -22.437
bonds (distance) P-C4' energy: -21.879
flat angles C4'-P-C4' energy: -32.684
flat angles P-C4'-P energy: -22.814
tors. eta vs tors. theta energy: -36.695
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -506.190089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.190089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.618713 (E_RNA)
where:
Base-Base interactions energy: -373.862
where: short stacking energy: -145.458
Base-Backbone interact. energy: -0.317
local terms energy: -133.690224
where:
bonds (distance) C4'-P energy: -21.197
bonds (distance) P-C4' energy: -27.817
flat angles C4'-P-C4' energy: -28.748
flat angles P-C4'-P energy: -19.876
tors. eta vs tors. theta energy: -36.053
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -464.056879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.056879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.836106 (E_RNA)
where:
Base-Base interactions energy: -344.864
where: short stacking energy: -129.099
Base-Backbone interact. energy: -0.501
local terms energy: -120.471278
where:
bonds (distance) C4'-P energy: -20.405
bonds (distance) P-C4' energy: -28.599
flat angles C4'-P-C4' energy: -24.651
flat angles P-C4'-P energy: -18.842
tors. eta vs tors. theta energy: -27.975
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -424.328993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.328993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.382798 (E_RNA)
where:
Base-Base interactions energy: -304.841
where: short stacking energy: -119.100
Base-Backbone interact. energy: 0.018
local terms energy: -124.558979
where:
bonds (distance) C4'-P energy: -21.309
bonds (distance) P-C4' energy: -27.411
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -17.462
tors. eta vs tors. theta energy: -27.781
Dist. restrs. and SS energy: 5.054 (S_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: 208
Temperature: 0.900000
Total energy: -586.083450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.083450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.221081 (E_RNA)
where:
Base-Base interactions energy: -424.012
where: short stacking energy: -170.295
Base-Backbone interact. energy: -0.011
local terms energy: -162.197896
where:
bonds (distance) C4'-P energy: -31.739
bonds (distance) P-C4' energy: -24.407
flat angles C4'-P-C4' energy: -32.835
flat angles P-C4'-P energy: -24.555
tors. eta vs tors. theta energy: -48.662
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: 208
Temperature: 0.950000
Total energy: -572.171256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.171256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.332132 (E_RNA)
where:
Base-Base interactions energy: -421.149
where: short stacking energy: -166.458
Base-Backbone interact. energy: -0.001
local terms energy: -151.540397
where:
bonds (distance) C4'-P energy: -19.184
bonds (distance) P-C4' energy: -28.972
flat angles C4'-P-C4' energy: -30.226
flat angles P-C4'-P energy: -25.185
tors. eta vs tors. theta energy: -47.974
Dist. restrs. and SS energy: 0.161 (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: 7
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -569.495478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.495478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.946013 (E_RNA)
where:
Base-Base interactions energy: -411.535
where: short stacking energy: -165.382
Base-Backbone interact. energy: -0.003
local terms energy: -158.408532
where:
bonds (distance) C4'-P energy: -28.709
bonds (distance) P-C4' energy: -30.240
flat angles C4'-P-C4' energy: -27.152
flat angles P-C4'-P energy: -24.642
tors. eta vs tors. theta energy: -47.665
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -570.367670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.367670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.859002 (E_RNA)
where:
Base-Base interactions energy: -408.422
where: short stacking energy: -160.480
Base-Backbone interact. energy: -0.052
local terms energy: -162.385417
where:
bonds (distance) C4'-P energy: -27.451
bonds (distance) P-C4' energy: -27.514
flat angles C4'-P-C4' energy: -35.300
flat angles P-C4'-P energy: -22.069
tors. eta vs tors. theta energy: -50.051
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -519.297506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.297506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.927101 (E_RNA)
where:
Base-Base interactions energy: -376.767
where: short stacking energy: -138.893
Base-Backbone interact. energy: 1.362
local terms energy: -144.522210
where:
bonds (distance) C4'-P energy: -29.307
bonds (distance) P-C4' energy: -21.329
flat angles C4'-P-C4' energy: -29.661
flat angles P-C4'-P energy: -25.160
tors. eta vs tors. theta energy: -39.065
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: 6, replica: 5
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -509.294630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.294630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.304448 (E_RNA)
where:
Base-Base interactions energy: -372.654
where: short stacking energy: -140.556
Base-Backbone interact. energy: -0.722
local terms energy: -136.928754
where:
bonds (distance) C4'-P energy: -25.264
bonds (distance) P-C4' energy: -26.957
flat angles C4'-P-C4' energy: -26.966
flat angles P-C4'-P energy: -20.118
tors. eta vs tors. theta energy: -37.623
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -512.210104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.210104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.738118 (E_RNA)
where:
Base-Base interactions energy: -371.105
where: short stacking energy: -142.310
Base-Backbone interact. energy: 1.681
local terms energy: -143.314562
where:
bonds (distance) C4'-P energy: -28.028
bonds (distance) P-C4' energy: -32.659
flat angles C4'-P-C4' energy: -24.675
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -37.290
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -505.147514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.147514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.462237 (E_RNA)
where:
Base-Base interactions energy: -363.823
where: short stacking energy: -141.218
Base-Backbone interact. energy: -0.964
local terms energy: -141.674919
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -26.505
flat angles C4'-P-C4' energy: -31.196
flat angles P-C4'-P energy: -19.998
tors. eta vs tors. theta energy: -37.616
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -459.956927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.956927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.785340 (E_RNA)
where:
Base-Base interactions energy: -349.771
where: short stacking energy: -124.561
Base-Backbone interact. energy: -0.649
local terms energy: -110.365999
where:
bonds (distance) C4'-P energy: -20.012
bonds (distance) P-C4' energy: -21.200
flat angles C4'-P-C4' energy: -24.125
flat angles P-C4'-P energy: -16.505
tors. eta vs tors. theta energy: -28.525
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: 10, replica: 10
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -414.087035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.087035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.541052 (E_RNA)
where:
Base-Base interactions energy: -298.887
where: short stacking energy: -105.065
Base-Backbone interact. energy: -0.758
local terms energy: -117.895656
where:
bonds (distance) C4'-P energy: -23.575
bonds (distance) P-C4' energy: -31.519
flat angles C4'-P-C4' energy: -22.681
flat angles P-C4'-P energy: -16.454
tors. eta vs tors. theta energy: -23.666
Dist. restrs. and SS energy: 3.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -586.199123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.199123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.258882 (E_RNA)
where:
Base-Base interactions energy: -418.037
where: short stacking energy: -169.722
Base-Backbone interact. energy: -0.007
local terms energy: -168.214761
where:
bonds (distance) C4'-P energy: -27.783
bonds (distance) P-C4' energy: -34.683
flat angles C4'-P-C4' energy: -34.355
flat angles P-C4'-P energy: -22.774
tors. eta vs tors. theta energy: -48.620
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: 3
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -582.661478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.661478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.878264 (E_RNA)
where:
Base-Base interactions energy: -423.849
where: short stacking energy: -169.721
Base-Backbone interact. energy: -0.311
local terms energy: -158.873892
where:
bonds (distance) C4'-P energy: -27.622
bonds (distance) P-C4' energy: -24.335
flat angles C4'-P-C4' energy: -32.878
flat angles P-C4'-P energy: -23.685
tors. eta vs tors. theta energy: -50.355
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -567.440504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.440504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.535194 (E_RNA)
where:
Base-Base interactions energy: -409.100
where: short stacking energy: -162.908
Base-Backbone interact. energy: -0.008
local terms energy: -158.427849
where:
bonds (distance) C4'-P energy: -23.784
bonds (distance) P-C4' energy: -27.564
flat angles C4'-P-C4' energy: -31.736
flat angles P-C4'-P energy: -24.826
tors. eta vs tors. theta energy: -50.517
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: 1
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -573.833795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.833795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.379850 (E_RNA)
where:
Base-Base interactions energy: -412.883
where: short stacking energy: -163.020
Base-Backbone interact. energy: -0.420
local terms energy: -161.076731
where:
bonds (distance) C4'-P energy: -26.213
bonds (distance) P-C4' energy: -29.018
flat angles C4'-P-C4' energy: -31.515
flat angles P-C4'-P energy: -21.947
tors. eta vs tors. theta energy: -52.384
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -529.782707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.782707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.106189 (E_RNA)
where:
Base-Base interactions energy: -395.351
where: short stacking energy: -149.501
Base-Backbone interact. energy: 1.928
local terms energy: -136.682965
where:
bonds (distance) C4'-P energy: -15.859
bonds (distance) P-C4' energy: -26.814
flat angles C4'-P-C4' energy: -29.188
flat angles P-C4'-P energy: -25.965
tors. eta vs tors. theta energy: -38.858
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -516.062624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.062624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.428987 (E_RNA)
where:
Base-Base interactions energy: -379.048
where: short stacking energy: -141.599
Base-Backbone interact. energy: 1.139
local terms energy: -138.520035
where:
bonds (distance) C4'-P energy: -29.871
bonds (distance) P-C4' energy: -29.841
flat angles C4'-P-C4' energy: -29.543
flat angles P-C4'-P energy: -14.859
tors. eta vs tors. theta energy: -34.406
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -503.582936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.582936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.883949 (E_RNA)
where:
Base-Base interactions energy: -382.976
where: short stacking energy: -149.501
Base-Backbone interact. energy: -2.051
local terms energy: -118.857116
where:
bonds (distance) C4'-P energy: -21.669
bonds (distance) P-C4' energy: -21.529
flat angles C4'-P-C4' energy: -21.571
flat angles P-C4'-P energy: -18.093
tors. eta vs tors. theta energy: -35.996
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -492.032024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.032024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.267376 (E_RNA)
where:
Base-Base interactions energy: -364.557
where: short stacking energy: -141.985
Base-Backbone interact. energy: 5.753
local terms energy: -138.463462
where:
bonds (distance) C4'-P energy: -20.439
bonds (distance) P-C4' energy: -32.294
flat angles C4'-P-C4' energy: -24.923
flat angles P-C4'-P energy: -23.193
tors. eta vs tors. theta energy: -37.615
Dist. restrs. and SS energy: 5.235 (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: 2
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -467.588472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.588472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.301899 (E_RNA)
where:
Base-Base interactions energy: -343.483
where: short stacking energy: -132.366
Base-Backbone interact. energy: 1.537
local terms energy: -127.355879
where:
bonds (distance) C4'-P energy: -14.981
bonds (distance) P-C4' energy: -31.235
flat angles C4'-P-C4' energy: -31.495
flat angles P-C4'-P energy: -15.956
tors. eta vs tors. theta energy: -33.690
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -421.066237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.066237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.912080 (E_RNA)
where:
Base-Base interactions energy: -318.890
where: short stacking energy: -115.295
Base-Backbone interact. energy: -0.244
local terms energy: -107.778194
where:
bonds (distance) C4'-P energy: -20.385
bonds (distance) P-C4' energy: -17.831
flat angles C4'-P-C4' energy: -22.741
flat angles P-C4'-P energy: -17.411
tors. eta vs tors. theta energy: -29.410
Dist. restrs. and SS energy: 5.846 (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: 8
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -577.023528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.023528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.417267 (E_RNA)
where:
Base-Base interactions energy: -412.819
where: short stacking energy: -163.358
Base-Backbone interact. energy: -0.242
local terms energy: -164.356436
where:
bonds (distance) C4'-P energy: -30.960
bonds (distance) P-C4' energy: -28.282
flat angles C4'-P-C4' energy: -33.549
flat angles P-C4'-P energy: -23.838
tors. eta vs tors. theta energy: -47.727
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -582.974702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.974702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.251241 (E_RNA)
where:
Base-Base interactions energy: -420.435
where: short stacking energy: -167.065
Base-Backbone interact. energy: -0.049
local terms energy: -162.767812
where:
bonds (distance) C4'-P energy: -28.094
bonds (distance) P-C4' energy: -24.457
flat angles C4'-P-C4' energy: -33.964
flat angles P-C4'-P energy: -25.226
tors. eta vs tors. theta energy: -51.026
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -569.924187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.924187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.397896 (E_RNA)
where:
Base-Base interactions energy: -409.345
where: short stacking energy: -164.421
Base-Backbone interact. energy: -0.589
local terms energy: -160.464219
where:
bonds (distance) C4'-P energy: -30.736
bonds (distance) P-C4' energy: -25.890
flat angles C4'-P-C4' energy: -28.521
flat angles P-C4'-P energy: -26.431
tors. eta vs tors. theta energy: -48.888
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -554.580470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.580470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.629955 (E_RNA)
where:
Base-Base interactions energy: -405.274
where: short stacking energy: -158.065
Base-Backbone interact. energy: -0.129
local terms energy: -149.226761
where:
bonds (distance) C4'-P energy: -25.385
bonds (distance) P-C4' energy: -24.242
flat angles C4'-P-C4' energy: -33.074
flat angles P-C4'-P energy: -20.603
tors. eta vs tors. theta energy: -45.923
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: 5, replica: 4
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -530.524542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.524542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.772995 (E_RNA)
where:
Base-Base interactions energy: -392.793
where: short stacking energy: -150.912
Base-Backbone interact. energy: -0.387
local terms energy: -137.593258
where:
bonds (distance) C4'-P energy: -18.811
bonds (distance) P-C4' energy: -28.536
flat angles C4'-P-C4' energy: -33.245
flat angles P-C4'-P energy: -21.445
tors. eta vs tors. theta energy: -35.557
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: 9
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -509.742092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.742092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.553071 (E_RNA)
where:
Base-Base interactions energy: -386.347
where: short stacking energy: -151.733
Base-Backbone interact. energy: 2.364
local terms energy: -126.569867
where:
bonds (distance) C4'-P energy: -14.647
bonds (distance) P-C4' energy: -20.835
flat angles C4'-P-C4' energy: -29.672
flat angles P-C4'-P energy: -25.074
tors. eta vs tors. theta energy: -36.342
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -498.236922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.236922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.695537 (E_RNA)
where:
Base-Base interactions energy: -362.720
where: short stacking energy: -134.659
Base-Backbone interact. energy: 1.300
local terms energy: -138.275534
where:
bonds (distance) C4'-P energy: -25.058
bonds (distance) P-C4' energy: -25.438
flat angles C4'-P-C4' energy: -28.059
flat angles P-C4'-P energy: -21.859
tors. eta vs tors. theta energy: -37.861
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -491.291494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.291494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.603739 (E_RNA)
where:
Base-Base interactions energy: -362.276
where: short stacking energy: -138.304
Base-Backbone interact. energy: -0.898
local terms energy: -129.429784
where:
bonds (distance) C4'-P energy: -16.479
bonds (distance) P-C4' energy: -24.457
flat angles C4'-P-C4' energy: -29.261
flat angles P-C4'-P energy: -19.876
tors. eta vs tors. theta energy: -39.357
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -464.873225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.873225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.783591 (E_RNA)
where:
Base-Base interactions energy: -346.797
where: short stacking energy: -132.727
Base-Backbone interact. energy: 5.870
local terms energy: -125.857336
where:
bonds (distance) C4'-P energy: -25.422
bonds (distance) P-C4' energy: -21.961
flat angles C4'-P-C4' energy: -24.428
flat angles P-C4'-P energy: -17.155
tors. eta vs tors. theta energy: -36.892
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -420.515530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.515530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.522411 (E_RNA)
where:
Base-Base interactions energy: -309.216
where: short stacking energy: -107.740
Base-Backbone interact. energy: -0.025
local terms energy: -113.281504
where:
bonds (distance) C4'-P energy: -20.492
bonds (distance) P-C4' energy: -26.361
flat angles C4'-P-C4' energy: -23.825
flat angles P-C4'-P energy: -14.012
tors. eta vs tors. theta energy: -28.591
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -582.569839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.569839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.850032 (E_RNA)
where:
Base-Base interactions energy: -427.287
where: short stacking energy: -172.107
Base-Backbone interact. energy: -0.002
local terms energy: -155.560482
where:
bonds (distance) C4'-P energy: -22.988
bonds (distance) P-C4' energy: -28.323
flat angles C4'-P-C4' energy: -30.988
flat angles P-C4'-P energy: -23.475
tors. eta vs tors. theta energy: -49.787
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: 2, replica: 3
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -577.615867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.615867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.825448 (E_RNA)
where:
Base-Base interactions energy: -423.505
where: short stacking energy: -164.475
Base-Backbone interact. energy: -0.128
local terms energy: -154.997274
where:
bonds (distance) C4'-P energy: -27.714
bonds (distance) P-C4' energy: -22.122
flat angles C4'-P-C4' energy: -32.563
flat angles P-C4'-P energy: -23.314
tors. eta vs tors. theta energy: -49.285
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -575.895036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.895036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.428978 (E_RNA)
where:
Base-Base interactions energy: -424.329
where: short stacking energy: -167.808
Base-Backbone interact. energy: -0.254
local terms energy: -151.846473
where:
bonds (distance) C4'-P energy: -25.821
bonds (distance) P-C4' energy: -24.512
flat angles C4'-P-C4' energy: -30.152
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -51.018
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: 211
Temperature: 1.050000
Total energy: -550.699080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.699080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.912429 (E_RNA)
where:
Base-Base interactions energy: -404.212
where: short stacking energy: -161.302
Base-Backbone interact. energy: -0.298
local terms energy: -146.589580
where:
bonds (distance) C4'-P energy: -20.894
bonds (distance) P-C4' energy: -25.338
flat angles C4'-P-C4' energy: -32.132
flat angles P-C4'-P energy: -21.469
tors. eta vs tors. theta energy: -46.757
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -522.666750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.666750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.165257 (E_RNA)
where:
Base-Base interactions energy: -388.318
where: short stacking energy: -149.978
Base-Backbone interact. energy: -0.900
local terms energy: -133.947237
where:
bonds (distance) C4'-P energy: -20.207
bonds (distance) P-C4' energy: -27.015
flat angles C4'-P-C4' energy: -31.330
flat angles P-C4'-P energy: -18.379
tors. eta vs tors. theta energy: -37.016
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: 9
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -501.581569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.581569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.016913 (E_RNA)
where:
Base-Base interactions energy: -367.096
where: short stacking energy: -137.206
Base-Backbone interact. energy: -0.489
local terms energy: -134.431757
where:
bonds (distance) C4'-P energy: -20.195
bonds (distance) P-C4' energy: -28.424
flat angles C4'-P-C4' energy: -31.196
flat angles P-C4'-P energy: -19.589
tors. eta vs tors. theta energy: -35.028
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: 211
Temperature: 1.200000
Total energy: -506.700566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.700566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.005218 (E_RNA)
where:
Base-Base interactions energy: -374.704
where: short stacking energy: -140.448
Base-Backbone interact. energy: 0.051
local terms energy: -133.723805
where:
bonds (distance) C4'-P energy: -23.002
bonds (distance) P-C4' energy: -30.205
flat angles C4'-P-C4' energy: -24.858
flat angles P-C4'-P energy: -17.152
tors. eta vs tors. theta energy: -38.508
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -481.226185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.226185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.682531 (E_RNA)
where:
Base-Base interactions energy: -365.261
where: short stacking energy: -135.294
Base-Backbone interact. energy: 4.848
local terms energy: -122.269848
where:
bonds (distance) C4'-P energy: -24.015
bonds (distance) P-C4' energy: -19.274
flat angles C4'-P-C4' energy: -27.312
flat angles P-C4'-P energy: -16.041
tors. eta vs tors. theta energy: -35.628
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: 9, replica: 2
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -469.925673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.925673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.065812 (E_RNA)
where:
Base-Base interactions energy: -344.487
where: short stacking energy: -129.160
Base-Backbone interact. energy: 3.648
local terms energy: -130.226638
where:
bonds (distance) C4'-P energy: -22.079
bonds (distance) P-C4' energy: -33.303
flat angles C4'-P-C4' energy: -26.031
flat angles P-C4'-P energy: -17.074
tors. eta vs tors. theta energy: -31.739
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -419.839576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.839576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.207940 (E_RNA)
where:
Base-Base interactions energy: -296.275
where: short stacking energy: -107.628
Base-Backbone interact. energy: -0.089
local terms energy: -127.844381
where:
bonds (distance) C4'-P energy: -29.874
bonds (distance) P-C4' energy: -24.925
flat angles C4'-P-C4' energy: -22.536
flat angles P-C4'-P energy: -18.917
tors. eta vs tors. theta energy: -31.593
Dist. restrs. and SS energy: 4.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -579.130706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.130706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.520442 (E_RNA)
where:
Base-Base interactions energy: -419.719
where: short stacking energy: -165.007
Base-Backbone interact. energy: -0.004
local terms energy: -160.294348
where:
bonds (distance) C4'-P energy: -27.225
bonds (distance) P-C4' energy: -27.525
flat angles C4'-P-C4' energy: -30.265
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -51.184
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -579.413451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.413451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.626995 (E_RNA)
where:
Base-Base interactions energy: -415.064
where: short stacking energy: -165.030
Base-Backbone interact. energy: -0.002
local terms energy: -164.561284
where:
bonds (distance) C4'-P energy: -31.029
bonds (distance) P-C4' energy: -23.876
flat angles C4'-P-C4' energy: -33.743
flat angles P-C4'-P energy: -24.849
tors. eta vs tors. theta energy: -51.064
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: 7
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -567.893439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.893439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.081961 (E_RNA)
where:
Base-Base interactions energy: -413.144
where: short stacking energy: -163.296
Base-Backbone interact. energy: -0.003
local terms energy: -154.935755
where:
bonds (distance) C4'-P energy: -29.103
bonds (distance) P-C4' energy: -30.094
flat angles C4'-P-C4' energy: -31.324
flat angles P-C4'-P energy: -17.779
tors. eta vs tors. theta energy: -46.636
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: 1
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -565.031362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.031362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.202903 (E_RNA)
where:
Base-Base interactions energy: -415.097
where: short stacking energy: -163.561
Base-Backbone interact. energy: -0.008
local terms energy: -150.097965
where:
bonds (distance) C4'-P energy: -19.546
bonds (distance) P-C4' energy: -29.452
flat angles C4'-P-C4' energy: -29.590
flat angles P-C4'-P energy: -21.359
tors. eta vs tors. theta energy: -50.151
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: 4
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -516.766299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.766299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.794740 (E_RNA)
where:
Base-Base interactions energy: -392.554
where: short stacking energy: -146.950
Base-Backbone interact. energy: 3.469
local terms energy: -128.709449
where:
bonds (distance) C4'-P energy: -22.746
bonds (distance) P-C4' energy: -21.518
flat angles C4'-P-C4' energy: -28.894
flat angles P-C4'-P energy: -18.860
tors. eta vs tors. theta energy: -36.692
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -512.750853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.750853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.209964 (E_RNA)
where:
Base-Base interactions energy: -379.698
where: short stacking energy: -143.332
Base-Backbone interact. energy: -0.809
local terms energy: -132.702762
where:
bonds (distance) C4'-P energy: -25.721
bonds (distance) P-C4' energy: -25.609
flat angles C4'-P-C4' energy: -28.467
flat angles P-C4'-P energy: -17.792
tors. eta vs tors. theta energy: -35.114
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: 7, replica: 5
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -498.924403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.924403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.809625 (E_RNA)
where:
Base-Base interactions energy: -358.428
where: short stacking energy: -130.735
Base-Backbone interact. energy: -0.545
local terms energy: -140.836519
where:
bonds (distance) C4'-P energy: -24.581
bonds (distance) P-C4' energy: -30.513
flat angles C4'-P-C4' energy: -26.555
flat angles P-C4'-P energy: -21.649
tors. eta vs tors. theta energy: -37.539
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -506.253811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.253811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.867407 (E_RNA)
where:
Base-Base interactions energy: -371.879
where: short stacking energy: -142.683
Base-Backbone interact. energy: 1.430
local terms energy: -138.438605
where:
bonds (distance) C4'-P energy: -26.590
bonds (distance) P-C4' energy: -23.917
flat angles C4'-P-C4' energy: -28.740
flat angles P-C4'-P energy: -22.744
tors. eta vs tors. theta energy: -36.447
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.020 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -457.982767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.982767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.518162 (E_RNA)
where:
Base-Base interactions energy: -348.277
where: short stacking energy: -129.097
Base-Backbone interact. energy: 4.487
local terms energy: -115.728017
where:
bonds (distance) C4'-P energy: -9.046
bonds (distance) P-C4' energy: -28.564
flat angles C4'-P-C4' energy: -27.445
flat angles P-C4'-P energy: -21.096
tors. eta vs tors. theta energy: -29.576
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -404.784338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.784338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.625384 (E_RNA)
where:
Base-Base interactions energy: -290.511
where: short stacking energy: -120.140
Base-Backbone interact. energy: 0.794
local terms energy: -118.908840
where:
bonds (distance) C4'-P energy: -17.456
bonds (distance) P-C4' energy: -28.267
flat angles C4'-P-C4' energy: -25.983
flat angles P-C4'-P energy: -16.054
tors. eta vs tors. theta energy: -31.148
Dist. restrs. and SS energy: 3.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -589.092847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.092847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.219460 (E_RNA)
where:
Base-Base interactions energy: -430.621
where: short stacking energy: -166.495
Base-Backbone interact. energy: -0.012
local terms energy: -159.199397
where:
bonds (distance) C4'-P energy: -24.468
bonds (distance) P-C4' energy: -24.889
flat angles C4'-P-C4' energy: -35.064
flat angles P-C4'-P energy: -24.048
tors. eta vs tors. theta energy: -50.731
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -568.621545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.621545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.846206 (E_RNA)
where:
Base-Base interactions energy: -418.064
where: short stacking energy: -167.845
Base-Backbone interact. energy: -0.028
local terms energy: -150.753560
where:
bonds (distance) C4'-P energy: -27.038
bonds (distance) P-C4' energy: -30.085
flat angles C4'-P-C4' energy: -31.675
flat angles P-C4'-P energy: -14.630
tors. eta vs tors. theta energy: -47.326
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: 213
Temperature: 1.000000
Total energy: -576.992470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.992470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.334003 (E_RNA)
where:
Base-Base interactions energy: -419.171
where: short stacking energy: -161.154
Base-Backbone interact. energy: -0.870
local terms energy: -157.292546
where:
bonds (distance) C4'-P energy: -30.344
bonds (distance) P-C4' energy: -24.757
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -21.110
tors. eta vs tors. theta energy: -51.163
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -562.964177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.964177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.239450 (E_RNA)
where:
Base-Base interactions energy: -407.018
where: short stacking energy: -159.830
Base-Backbone interact. energy: -0.688
local terms energy: -155.533169
where:
bonds (distance) C4'-P energy: -28.433
bonds (distance) P-C4' energy: -27.057
flat angles C4'-P-C4' energy: -33.545
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -45.113
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -527.852564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.852564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.884556 (E_RNA)
where:
Base-Base interactions energy: -386.682
where: short stacking energy: -149.232
Base-Backbone interact. energy: 0.849
local terms energy: -142.051938
where:
bonds (distance) C4'-P energy: -25.691
bonds (distance) P-C4' energy: -21.605
flat angles C4'-P-C4' energy: -32.975
flat angles P-C4'-P energy: -23.029
tors. eta vs tors. theta energy: -38.751
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: 5
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -525.735810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.735810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.911074 (E_RNA)
where:
Base-Base interactions energy: -388.799
where: short stacking energy: -143.096
Base-Backbone interact. energy: -0.035
local terms energy: -137.077242
where:
bonds (distance) C4'-P energy: -26.352
bonds (distance) P-C4' energy: -23.724
flat angles C4'-P-C4' energy: -32.972
flat angles P-C4'-P energy: -20.350
tors. eta vs tors. theta energy: -33.678
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: 7, replica: 9
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -495.378156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.378156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.299589 (E_RNA)
where:
Base-Base interactions energy: -367.141
where: short stacking energy: -144.303
Base-Backbone interact. energy: -0.643
local terms energy: -128.515530
where:
bonds (distance) C4'-P energy: -15.578
bonds (distance) P-C4' energy: -29.735
flat angles C4'-P-C4' energy: -30.974
flat angles P-C4'-P energy: -16.077
tors. eta vs tors. theta energy: -36.151
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -487.637175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.637175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.840563 (E_RNA)
where:
Base-Base interactions energy: -359.254
where: short stacking energy: -128.812
Base-Backbone interact. energy: -0.148
local terms energy: -129.673129
where:
bonds (distance) C4'-P energy: -22.352
bonds (distance) P-C4' energy: -27.573
flat angles C4'-P-C4' energy: -28.500
flat angles P-C4'-P energy: -16.911
tors. eta vs tors. theta energy: -34.337
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -462.085276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.085276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.754976 (E_RNA)
where:
Base-Base interactions energy: -339.107
where: short stacking energy: -124.115
Base-Backbone interact. energy: -0.109
local terms energy: -123.539142
where:
bonds (distance) C4'-P energy: -20.158
bonds (distance) P-C4' energy: -23.717
flat angles C4'-P-C4' energy: -26.462
flat angles P-C4'-P energy: -18.929
tors. eta vs tors. theta energy: -34.273
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -433.978129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.978129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.407410 (E_RNA)
where:
Base-Base interactions energy: -318.306
where: short stacking energy: -123.691
Base-Backbone interact. energy: -0.199
local terms energy: -120.902364
where:
bonds (distance) C4'-P energy: -30.250
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -20.450
flat angles P-C4'-P energy: -16.052
tors. eta vs tors. theta energy: -33.348
Dist. restrs. and SS energy: 5.429 (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: 7
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -584.117784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.117784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.191187 (E_RNA)
where:
Base-Base interactions energy: -416.531
where: short stacking energy: -166.249
Base-Backbone interact. energy: -0.002
local terms energy: -167.657493
where:
bonds (distance) C4'-P energy: -30.523
bonds (distance) P-C4' energy: -26.959
flat angles C4'-P-C4' energy: -35.287
flat angles P-C4'-P energy: -26.276
tors. eta vs tors. theta energy: -48.612
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: 3
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -577.680598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.680598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.837815 (E_RNA)
where:
Base-Base interactions energy: -422.863
where: short stacking energy: -170.847
Base-Backbone interact. energy: -0.002
local terms energy: -154.973389
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -25.939
flat angles C4'-P-C4' energy: -29.036
flat angles P-C4'-P energy: -23.498
tors. eta vs tors. theta energy: -48.597
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: 1
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -557.310513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.310513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.646609 (E_RNA)
where:
Base-Base interactions energy: -396.234
where: short stacking energy: -147.565
Base-Backbone interact. energy: -0.015
local terms energy: -161.397131
where:
bonds (distance) C4'-P energy: -26.926
bonds (distance) P-C4' energy: -30.666
flat angles C4'-P-C4' energy: -32.643
flat angles P-C4'-P energy: -25.551
tors. eta vs tors. theta energy: -45.611
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -568.850646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.850646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.903643 (E_RNA)
where:
Base-Base interactions energy: -413.966
where: short stacking energy: -161.241
Base-Backbone interact. energy: -0.217
local terms energy: -154.721623
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -24.546
flat angles C4'-P-C4' energy: -32.783
flat angles P-C4'-P energy: -25.724
tors. eta vs tors. theta energy: -46.716
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -526.372769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.372769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.913657 (E_RNA)
where:
Base-Base interactions energy: -381.512
where: short stacking energy: -146.061
Base-Backbone interact. energy: 2.620
local terms energy: -148.021101
where:
bonds (distance) C4'-P energy: -31.256
bonds (distance) P-C4' energy: -24.127
flat angles C4'-P-C4' energy: -31.923
flat angles P-C4'-P energy: -23.925
tors. eta vs tors. theta energy: -36.790
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -503.422849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.422849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.111483 (E_RNA)
where:
Base-Base interactions energy: -366.789
where: short stacking energy: -142.317
Base-Backbone interact. energy: -0.480
local terms energy: -136.842232
where:
bonds (distance) C4'-P energy: -25.116
bonds (distance) P-C4' energy: -20.902
flat angles C4'-P-C4' energy: -33.133
flat angles P-C4'-P energy: -19.985
tors. eta vs tors. theta energy: -37.707
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: 7, replica: 9
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -512.009050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.009050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.580843 (E_RNA)
where:
Base-Base interactions energy: -382.923
where: short stacking energy: -144.966
Base-Backbone interact. energy: 0.142
local terms energy: -129.799870
where:
bonds (distance) C4'-P energy: -25.189
bonds (distance) P-C4' energy: -22.380
flat angles C4'-P-C4' energy: -25.300
flat angles P-C4'-P energy: -22.248
tors. eta vs tors. theta energy: -34.683
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -501.417250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.417250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.745795 (E_RNA)
where:
Base-Base interactions energy: -371.129
where: short stacking energy: -138.731
Base-Backbone interact. energy: 1.799
local terms energy: -132.569156
where:
bonds (distance) C4'-P energy: -26.922
bonds (distance) P-C4' energy: -24.943
flat angles C4'-P-C4' energy: -26.058
flat angles P-C4'-P energy: -17.824
tors. eta vs tors. theta energy: -36.822
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -456.841377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.841377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.661412 (E_RNA)
where:
Base-Base interactions energy: -335.559
where: short stacking energy: -128.133
Base-Backbone interact. energy: 0.739
local terms energy: -127.841411
where:
bonds (distance) C4'-P energy: -25.208
bonds (distance) P-C4' energy: -22.246
flat angles C4'-P-C4' energy: -25.760
flat angles P-C4'-P energy: -18.948
tors. eta vs tors. theta energy: -35.680
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: 2
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -458.243450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.243450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.314293 (E_RNA)
where:
Base-Base interactions energy: -333.850
where: short stacking energy: -125.674
Base-Backbone interact. energy: -0.076
local terms energy: -126.388459
where:
bonds (distance) C4'-P energy: -22.910
bonds (distance) P-C4' energy: -23.841
flat angles C4'-P-C4' energy: -26.900
flat angles P-C4'-P energy: -17.089
tors. eta vs tors. theta energy: -35.650
Dist. restrs. and SS energy: 2.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -579.875007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.875007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.292130 (E_RNA)
where:
Base-Base interactions energy: -418.673
where: short stacking energy: -168.642
Base-Backbone interact. energy: -0.240
local terms energy: -161.378249
where:
bonds (distance) C4'-P energy: -23.387
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -34.734
flat angles P-C4'-P energy: -25.182
tors. eta vs tors. theta energy: -49.794
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: 2, replica: 1
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -579.990508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.990508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.182949 (E_RNA)
where:
Base-Base interactions energy: -423.263
where: short stacking energy: -169.311
Base-Backbone interact. energy: -0.287
local terms energy: -156.633277
where:
bonds (distance) C4'-P energy: -29.231
bonds (distance) P-C4' energy: -25.666
flat angles C4'-P-C4' energy: -29.780
flat angles P-C4'-P energy: -24.221
tors. eta vs tors. theta energy: -47.734
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: 3
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -572.084459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.084459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.712280 (E_RNA)
where:
Base-Base interactions energy: -414.967
where: short stacking energy: -169.111
Base-Backbone interact. energy: -0.041
local terms energy: -158.588244
where:
bonds (distance) C4'-P energy: -28.864
bonds (distance) P-C4' energy: -26.838
flat angles C4'-P-C4' energy: -30.273
flat angles P-C4'-P energy: -24.247
tors. eta vs tors. theta energy: -48.366
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -556.502158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.502158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.733560 (E_RNA)
where:
Base-Base interactions energy: -406.012
where: short stacking energy: -161.966
Base-Backbone interact. energy: -0.746
local terms energy: -149.975979
where:
bonds (distance) C4'-P energy: -26.496
bonds (distance) P-C4' energy: -22.620
flat angles C4'-P-C4' energy: -31.516
flat angles P-C4'-P energy: -22.556
tors. eta vs tors. theta energy: -46.788
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: 4
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -525.372592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.372592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.868051 (E_RNA)
where:
Base-Base interactions energy: -382.507
where: short stacking energy: -142.348
Base-Backbone interact. energy: 2.065
local terms energy: -145.425701
where:
bonds (distance) C4'-P energy: -27.739
bonds (distance) P-C4' energy: -24.714
flat angles C4'-P-C4' energy: -31.580
flat angles P-C4'-P energy: -20.882
tors. eta vs tors. theta energy: -40.511
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -490.975422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.975422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.413633 (E_RNA)
where:
Base-Base interactions energy: -370.230
where: short stacking energy: -141.648
Base-Backbone interact. energy: -1.063
local terms energy: -120.121161
where:
bonds (distance) C4'-P energy: -16.978
bonds (distance) P-C4' energy: -27.730
flat angles C4'-P-C4' energy: -24.782
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -30.883
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -502.839246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.839246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.107783 (E_RNA)
where:
Base-Base interactions energy: -368.388
where: short stacking energy: -137.163
Base-Backbone interact. energy: -0.259
local terms energy: -134.461072
where:
bonds (distance) C4'-P energy: -24.308
bonds (distance) P-C4' energy: -20.411
flat angles C4'-P-C4' energy: -26.862
flat angles P-C4'-P energy: -24.643
tors. eta vs tors. theta energy: -38.237
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: 8, replica: 6
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -477.253318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.253318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.013562 (E_RNA)
where:
Base-Base interactions energy: -360.062
where: short stacking energy: -132.884
Base-Backbone interact. energy: -0.404
local terms energy: -118.478603
where:
bonds (distance) C4'-P energy: -15.390
bonds (distance) P-C4' energy: -27.722
flat angles C4'-P-C4' energy: -30.663
flat angles P-C4'-P energy: -14.994
tors. eta vs tors. theta energy: -29.710
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -456.821081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.821081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.524077 (E_RNA)
where:
Base-Base interactions energy: -332.150
where: short stacking energy: -134.262
Base-Backbone interact. energy: 0.569
local terms energy: -129.943579
where:
bonds (distance) C4'-P energy: -22.721
bonds (distance) P-C4' energy: -22.810
flat angles C4'-P-C4' energy: -27.736
flat angles P-C4'-P energy: -17.973
tors. eta vs tors. theta energy: -38.705
Dist. restrs. and SS energy: 4.703 (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: 2
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -452.492498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.492498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.539340 (E_RNA)
where:
Base-Base interactions energy: -347.746
where: short stacking energy: -132.786
Base-Backbone interact. energy: -0.386
local terms energy: -105.407622
where:
bonds (distance) C4'-P energy: -14.652
bonds (distance) P-C4' energy: -16.398
flat angles C4'-P-C4' energy: -29.489
flat angles P-C4'-P energy: -11.905
tors. eta vs tors. theta energy: -32.963
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -579.690299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.690299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.791067 (E_RNA)
where:
Base-Base interactions energy: -424.702
where: short stacking energy: -168.077
Base-Backbone interact. energy: -0.001
local terms energy: -155.088204
where:
bonds (distance) C4'-P energy: -27.732
bonds (distance) P-C4' energy: -22.201
flat angles C4'-P-C4' energy: -33.239
flat angles P-C4'-P energy: -25.561
tors. eta vs tors. theta energy: -46.355
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: 7
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -576.609005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.609005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.739457 (E_RNA)
where:
Base-Base interactions energy: -415.929
where: short stacking energy: -164.554
Base-Backbone interact. energy: -0.042
local terms energy: -160.768405
where:
bonds (distance) C4'-P energy: -27.390
bonds (distance) P-C4' energy: -32.454
flat angles C4'-P-C4' energy: -31.593
flat angles P-C4'-P energy: -21.115
tors. eta vs tors. theta energy: -48.216
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: 3
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -576.989979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.989979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.311593 (E_RNA)
where:
Base-Base interactions energy: -420.070
where: short stacking energy: -169.052
Base-Backbone interact. energy: -0.092
local terms energy: -157.149621
where:
bonds (distance) C4'-P energy: -23.915
bonds (distance) P-C4' energy: -29.129
flat angles C4'-P-C4' energy: -33.391
flat angles P-C4'-P energy: -20.405
tors. eta vs tors. theta energy: -50.309
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: 8
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -553.193876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.193876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.401515 (E_RNA)
where:
Base-Base interactions energy: -411.646
where: short stacking energy: -160.751
Base-Backbone interact. energy: -0.002
local terms energy: -141.752932
where:
bonds (distance) C4'-P energy: -25.638
bonds (distance) P-C4' energy: -21.899
flat angles C4'-P-C4' energy: -27.924
flat angles P-C4'-P energy: -19.850
tors. eta vs tors. theta energy: -46.442
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: 4
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -541.205710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.205710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.582155 (E_RNA)
where:
Base-Base interactions energy: -395.267
where: short stacking energy: -148.827
Base-Backbone interact. energy: 0.143
local terms energy: -146.458567
where:
bonds (distance) C4'-P energy: -24.907
bonds (distance) P-C4' energy: -33.314
flat angles C4'-P-C4' energy: -25.042
flat angles P-C4'-P energy: -23.777
tors. eta vs tors. theta energy: -39.419
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: 9
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -500.941828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.941828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.834596 (E_RNA)
where:
Base-Base interactions energy: -370.643
where: short stacking energy: -142.606
Base-Backbone interact. energy: -1.654
local terms energy: -129.537436
where:
bonds (distance) C4'-P energy: -24.578
bonds (distance) P-C4' energy: -25.495
flat angles C4'-P-C4' energy: -24.021
flat angles P-C4'-P energy: -18.213
tors. eta vs tors. theta energy: -37.231
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -478.057131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.057131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.282177 (E_RNA)
where:
Base-Base interactions energy: -361.078
where: short stacking energy: -127.741
Base-Backbone interact. energy: -0.275
local terms energy: -121.149854
where:
bonds (distance) C4'-P energy: -28.261
bonds (distance) P-C4' energy: -18.768
flat angles C4'-P-C4' energy: -26.305
flat angles P-C4'-P energy: -16.199
tors. eta vs tors. theta energy: -31.618
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.221 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -490.714786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.714786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.279462 (E_RNA)
where:
Base-Base interactions energy: -364.554
where: short stacking energy: -137.342
Base-Backbone interact. energy: -1.916
local terms energy: -124.808971
where:
bonds (distance) C4'-P energy: -24.376
bonds (distance) P-C4' energy: -23.412
flat angles C4'-P-C4' energy: -27.256
flat angles P-C4'-P energy: -14.302
tors. eta vs tors. theta energy: -35.463
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: 9, replica: 10
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -454.140155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.140155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.101468 (E_RNA)
where:
Base-Base interactions energy: -331.873
where: short stacking energy: -120.161
Base-Backbone interact. energy: -0.388
local terms energy: -125.839942
where:
bonds (distance) C4'-P energy: -18.302
bonds (distance) P-C4' energy: -25.939
flat angles C4'-P-C4' energy: -24.748
flat angles P-C4'-P energy: -19.358
tors. eta vs tors. theta energy: -37.493
Dist. restrs. and SS energy: 3.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -456.782377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.782377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.211174 (E_RNA)
where:
Base-Base interactions energy: -336.782
where: short stacking energy: -126.084
Base-Backbone interact. energy: -1.729
local terms energy: -119.700215
where:
bonds (distance) C4'-P energy: -23.699
bonds (distance) P-C4' energy: -21.278
flat angles C4'-P-C4' energy: -25.853
flat angles P-C4'-P energy: -16.820
tors. eta vs tors. theta energy: -32.051
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -577.618136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.618136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.784035 (E_RNA)
where:
Base-Base interactions energy: -416.364
where: short stacking energy: -163.437
Base-Backbone interact. energy: -0.022
local terms energy: -161.398341
where:
bonds (distance) C4'-P energy: -28.110
bonds (distance) P-C4' energy: -31.498
flat angles C4'-P-C4' energy: -31.568
flat angles P-C4'-P energy: -21.125
tors. eta vs tors. theta energy: -49.097
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: 3
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -587.741491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.741491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.988967 (E_RNA)
where:
Base-Base interactions energy: -426.086
where: short stacking energy: -168.954
Base-Backbone interact. energy: 0.233
local terms energy: -162.136095
where:
bonds (distance) C4'-P energy: -24.219
bonds (distance) P-C4' energy: -25.559
flat angles C4'-P-C4' energy: -35.121
flat angles P-C4'-P energy: -24.512
tors. eta vs tors. theta energy: -52.726
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: 7
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -564.296514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.296514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.696405 (E_RNA)
where:
Base-Base interactions energy: -421.701
where: short stacking energy: -160.601
Base-Backbone interact. energy: -0.047
local terms energy: -142.949214
where:
bonds (distance) C4'-P energy: -21.138
bonds (distance) P-C4' energy: -27.568
flat angles C4'-P-C4' energy: -24.806
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -47.192
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -564.138358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.138358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.480283 (E_RNA)
where:
Base-Base interactions energy: -414.263
where: short stacking energy: -163.129
Base-Backbone interact. energy: -0.304
local terms energy: -149.913029
where:
bonds (distance) C4'-P energy: -25.283
bonds (distance) P-C4' energy: -26.729
flat angles C4'-P-C4' energy: -28.163
flat angles P-C4'-P energy: -23.980
tors. eta vs tors. theta energy: -45.758
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: 4
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -523.557717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.557717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.050402 (E_RNA)
where:
Base-Base interactions energy: -386.462
where: short stacking energy: -154.854
Base-Backbone interact. energy: -1.065
local terms energy: -136.522940
where:
bonds (distance) C4'-P energy: -17.222
bonds (distance) P-C4' energy: -28.575
flat angles C4'-P-C4' energy: -32.013
flat angles P-C4'-P energy: -17.870
tors. eta vs tors. theta energy: -40.842
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: 6
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -515.455313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.455313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.874384 (E_RNA)
where:
Base-Base interactions energy: -381.788
where: short stacking energy: -146.114
Base-Backbone interact. energy: -0.152
local terms energy: -136.143589
where:
bonds (distance) C4'-P energy: -29.375
bonds (distance) P-C4' energy: -30.354
flat angles C4'-P-C4' energy: -25.045
flat angles P-C4'-P energy: -16.117
tors. eta vs tors. theta energy: -35.253
Dist. restrs. and SS energy: 0.419 (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: 9
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -480.977854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.977854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.674840 (E_RNA)
where:
Base-Base interactions energy: -349.030
where: short stacking energy: -130.521
Base-Backbone interact. energy: -0.705
local terms energy: -131.939567
where:
bonds (distance) C4'-P energy: -23.535
bonds (distance) P-C4' energy: -28.994
flat angles C4'-P-C4' energy: -25.921
flat angles P-C4'-P energy: -19.101
tors. eta vs tors. theta energy: -34.389
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -501.211989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.211989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.643202 (E_RNA)
where:
Base-Base interactions energy: -365.124
where: short stacking energy: -139.610
Base-Backbone interact. energy: -0.145
local terms energy: -136.374220
where:
bonds (distance) C4'-P energy: -23.704
bonds (distance) P-C4' energy: -27.484
flat angles C4'-P-C4' energy: -28.437
flat angles P-C4'-P energy: -20.187
tors. eta vs tors. theta energy: -36.562
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -456.070919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.070919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.792117 (E_RNA)
where:
Base-Base interactions energy: -340.150
where: short stacking energy: -136.681
Base-Backbone interact. energy: -0.049
local terms energy: -119.592874
where:
bonds (distance) C4'-P energy: -12.643
bonds (distance) P-C4' energy: -27.285
flat angles C4'-P-C4' energy: -27.159
flat angles P-C4'-P energy: -20.692
tors. eta vs tors. theta energy: -31.814
Dist. restrs. and SS energy: 3.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -450.556334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.556334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.119544 (E_RNA)
where:
Base-Base interactions energy: -337.532
where: short stacking energy: -126.308
Base-Backbone interact. energy: -0.009
local terms energy: -114.577864
where:
bonds (distance) C4'-P energy: -16.805
bonds (distance) P-C4' energy: -22.117
flat angles C4'-P-C4' energy: -28.602
flat angles P-C4'-P energy: -14.595
tors. eta vs tors. theta energy: -32.460
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: 1, replica: 3
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -588.287925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.287925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.472492 (E_RNA)
where:
Base-Base interactions energy: -422.993
where: short stacking energy: -168.637
Base-Backbone interact. energy: -0.241
local terms energy: -165.238270
where:
bonds (distance) C4'-P energy: -28.358
bonds (distance) P-C4' energy: -25.656
flat angles C4'-P-C4' energy: -33.801
flat angles P-C4'-P energy: -24.901
tors. eta vs tors. theta energy: -52.522
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -577.997120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.997120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.070354 (E_RNA)
where:
Base-Base interactions energy: -417.475
where: short stacking energy: -159.703
Base-Backbone interact. energy: -0.000
local terms energy: -160.595566
where:
bonds (distance) C4'-P energy: -28.137
bonds (distance) P-C4' energy: -26.657
flat angles C4'-P-C4' energy: -36.251
flat angles P-C4'-P energy: -21.500
tors. eta vs tors. theta energy: -48.051
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: 3, replica: 8
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -568.150201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.150201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.569627 (E_RNA)
where:
Base-Base interactions energy: -413.134
where: short stacking energy: -164.022
Base-Backbone interact. energy: -0.068
local terms energy: -155.367124
where:
bonds (distance) C4'-P energy: -25.411
bonds (distance) P-C4' energy: -29.017
flat angles C4'-P-C4' energy: -32.281
flat angles P-C4'-P energy: -20.021
tors. eta vs tors. theta energy: -48.638
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: 218
Temperature: 1.050000
Total energy: -558.135126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.135126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.686414 (E_RNA)
where:
Base-Base interactions energy: -408.417
where: short stacking energy: -159.350
Base-Backbone interact. energy: 0.695
local terms energy: -150.964184
where:
bonds (distance) C4'-P energy: -25.785
bonds (distance) P-C4' energy: -26.924
flat angles C4'-P-C4' energy: -32.076
flat angles P-C4'-P energy: -22.429
tors. eta vs tors. theta energy: -43.750
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -513.384604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.384604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.783896 (E_RNA)
where:
Base-Base interactions energy: -370.083
where: short stacking energy: -135.907
Base-Backbone interact. energy: -0.564
local terms energy: -143.136420
where:
bonds (distance) C4'-P energy: -25.565
bonds (distance) P-C4' energy: -28.460
flat angles C4'-P-C4' energy: -25.123
flat angles P-C4'-P energy: -26.258
tors. eta vs tors. theta energy: -37.730
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: 6, replica: 6
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -504.677517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.677517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.472816 (E_RNA)
where:
Base-Base interactions energy: -370.869
where: short stacking energy: -142.502
Base-Backbone interact. energy: 4.809
local terms energy: -140.022661
where:
bonds (distance) C4'-P energy: -25.327
bonds (distance) P-C4' energy: -30.110
flat angles C4'-P-C4' energy: -29.855
flat angles P-C4'-P energy: -20.413
tors. eta vs tors. theta energy: -34.318
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -494.037397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.037397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.274085 (E_RNA)
where:
Base-Base interactions energy: -361.469
where: short stacking energy: -135.268
Base-Backbone interact. energy: -0.222
local terms energy: -134.583189
where:
bonds (distance) C4'-P energy: -24.340
bonds (distance) P-C4' energy: -18.294
flat angles C4'-P-C4' energy: -32.658
flat angles P-C4'-P energy: -23.341
tors. eta vs tors. theta energy: -35.950
Dist. restrs. and SS energy: 2.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -479.594771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.594771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.372234 (E_RNA)
where:
Base-Base interactions energy: -348.297
where: short stacking energy: -139.157
Base-Backbone interact. energy: -0.389
local terms energy: -133.686302
where:
bonds (distance) C4'-P energy: -20.127
bonds (distance) P-C4' energy: -30.464
flat angles C4'-P-C4' energy: -29.674
flat angles P-C4'-P energy: -18.329
tors. eta vs tors. theta energy: -35.092
Dist. restrs. and SS energy: 2.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -475.050508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.050508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.386049 (E_RNA)
where:
Base-Base interactions energy: -355.349
where: short stacking energy: -136.760
Base-Backbone interact. energy: -0.257
local terms energy: -120.779341
where:
bonds (distance) C4'-P energy: -26.157
bonds (distance) P-C4' energy: -21.633
flat angles C4'-P-C4' energy: -25.580
flat angles P-C4'-P energy: -11.365
tors. eta vs tors. theta energy: -36.045
Dist. restrs. and SS energy: 1.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -454.574020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.574020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.905153 (E_RNA)
where:
Base-Base interactions energy: -328.981
where: short stacking energy: -120.074
Base-Backbone interact. energy: 0.021
local terms energy: -127.944721
where:
bonds (distance) C4'-P energy: -20.099
bonds (distance) P-C4' energy: -27.285
flat angles C4'-P-C4' energy: -29.037
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -31.460
Dist. restrs. and SS energy: 2.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -570.473412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.473412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.667216 (E_RNA)
where:
Base-Base interactions energy: -417.400
where: short stacking energy: -166.816
Base-Backbone interact. energy: -0.042
local terms energy: -153.225140
where:
bonds (distance) C4'-P energy: -21.699
bonds (distance) P-C4' energy: -28.731
flat angles C4'-P-C4' energy: -33.690
flat angles P-C4'-P energy: -21.581
tors. eta vs tors. theta energy: -47.523
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: 1
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -586.126838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.126838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.239917 (E_RNA)
where:
Base-Base interactions energy: -422.538
where: short stacking energy: -167.734
Base-Backbone interact. energy: -0.005
local terms energy: -163.696774
where:
bonds (distance) C4'-P energy: -25.731
bonds (distance) P-C4' energy: -28.271
flat angles C4'-P-C4' energy: -31.347
flat angles P-C4'-P energy: -26.803
tors. eta vs tors. theta energy: -51.545
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: 219
Temperature: 1.000000
Total energy: -570.203890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.203890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.322908 (E_RNA)
where:
Base-Base interactions energy: -410.850
where: short stacking energy: -165.308
Base-Backbone interact. energy: -0.003
local terms energy: -159.470116
where:
bonds (distance) C4'-P energy: -30.470
bonds (distance) P-C4' energy: -27.239
flat angles C4'-P-C4' energy: -34.674
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -45.700
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: 219
Temperature: 1.050000
Total energy: -557.764345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.764345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.262100 (E_RNA)
where:
Base-Base interactions energy: -408.769
where: short stacking energy: -163.630
Base-Backbone interact. energy: -0.015
local terms energy: -149.477996
where:
bonds (distance) C4'-P energy: -21.847
bonds (distance) P-C4' energy: -28.432
flat angles C4'-P-C4' energy: -32.505
flat angles P-C4'-P energy: -20.184
tors. eta vs tors. theta energy: -46.511
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -513.025798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.025798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.381092 (E_RNA)
where:
Base-Base interactions energy: -384.695
where: short stacking energy: -142.441
Base-Backbone interact. energy: 0.002
local terms energy: -128.687452
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -19.278
flat angles C4'-P-C4' energy: -28.839
flat angles P-C4'-P energy: -17.013
tors. eta vs tors. theta energy: -39.690
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -489.633458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.633458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.215593 (E_RNA)
where:
Base-Base interactions energy: -363.279
where: short stacking energy: -136.269
Base-Backbone interact. energy: -1.318
local terms energy: -126.618394
where:
bonds (distance) C4'-P energy: -20.134
bonds (distance) P-C4' energy: -26.422
flat angles C4'-P-C4' energy: -26.972
flat angles P-C4'-P energy: -18.001
tors. eta vs tors. theta energy: -35.090
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -478.320463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.320463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.718741 (E_RNA)
where:
Base-Base interactions energy: -372.821
where: short stacking energy: -137.203
Base-Backbone interact. energy: 4.393
local terms energy: -111.425366
where:
bonds (distance) C4'-P energy: -26.612
bonds (distance) P-C4' energy: -12.946
flat angles C4'-P-C4' energy: -19.760
flat angles P-C4'-P energy: -19.129
tors. eta vs tors. theta energy: -32.979
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -482.245409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.245409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.880033 (E_RNA)
where:
Base-Base interactions energy: -353.000
where: short stacking energy: -128.567
Base-Backbone interact. energy: 2.484
local terms energy: -132.364014
where:
bonds (distance) C4'-P energy: -21.359
bonds (distance) P-C4' energy: -26.915
flat angles C4'-P-C4' energy: -28.808
flat angles P-C4'-P energy: -20.112
tors. eta vs tors. theta energy: -35.171
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: 9
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -465.866927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.866927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.701778 (E_RNA)
where:
Base-Base interactions energy: -350.148
where: short stacking energy: -126.808
Base-Backbone interact. energy: 5.676
local terms energy: -122.302367
where:
bonds (distance) C4'-P energy: -23.101
bonds (distance) P-C4' energy: -24.708
flat angles C4'-P-C4' energy: -23.966
flat angles P-C4'-P energy: -19.357
tors. eta vs tors. theta energy: -31.170
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -455.263483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.263483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.991194 (E_RNA)
where:
Base-Base interactions energy: -343.720
where: short stacking energy: -125.135
Base-Backbone interact. energy: 2.378
local terms energy: -114.648622
where:
bonds (distance) C4'-P energy: -24.032
bonds (distance) P-C4' energy: -17.400
flat angles C4'-P-C4' energy: -23.948
flat angles P-C4'-P energy: -22.806
tors. eta vs tors. theta energy: -26.462
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -586.544557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.544557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.738517 (E_RNA)
where:
Base-Base interactions energy: -420.576
where: short stacking energy: -162.010
Base-Backbone interact. energy: -0.127
local terms energy: -166.035595
where:
bonds (distance) C4'-P energy: -29.147
bonds (distance) P-C4' energy: -34.726
flat angles C4'-P-C4' energy: -29.329
flat angles P-C4'-P energy: -25.143
tors. eta vs tors. theta energy: -47.691
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: 3
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -568.551554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.551554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.593389 (E_RNA)
where:
Base-Base interactions energy: -412.260
where: short stacking energy: -161.123
Base-Backbone interact. energy: -0.326
local terms energy: -156.006986
where:
bonds (distance) C4'-P energy: -27.722
bonds (distance) P-C4' energy: -24.400
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -24.460
tors. eta vs tors. theta energy: -45.726
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -559.923860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.923860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.631348 (E_RNA)
where:
Base-Base interactions energy: -402.781
where: short stacking energy: -158.208
Base-Backbone interact. energy: 0.847
local terms energy: -158.697330
where:
bonds (distance) C4'-P energy: -28.989
bonds (distance) P-C4' energy: -28.913
flat angles C4'-P-C4' energy: -31.556
flat angles P-C4'-P energy: -21.834
tors. eta vs tors. theta energy: -47.406
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -562.951144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.951144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.496406 (E_RNA)
where:
Base-Base interactions energy: -408.384
where: short stacking energy: -161.057
Base-Backbone interact. energy: -0.006
local terms energy: -155.106448
where:
bonds (distance) C4'-P energy: -22.494
bonds (distance) P-C4' energy: -28.943
flat angles C4'-P-C4' energy: -30.426
flat angles P-C4'-P energy: -23.446
tors. eta vs tors. theta energy: -49.798
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -523.402007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.402007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.920220 (E_RNA)
where:
Base-Base interactions energy: -388.132
where: short stacking energy: -153.222
Base-Backbone interact. energy: 1.578
local terms energy: -137.366719
where:
bonds (distance) C4'-P energy: -19.601
bonds (distance) P-C4' energy: -24.086
flat angles C4'-P-C4' energy: -34.352
flat angles P-C4'-P energy: -20.751
tors. eta vs tors. theta energy: -38.577
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: 5
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -491.501933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.501933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.890951 (E_RNA)
where:
Base-Base interactions energy: -369.531
where: short stacking energy: -138.099
Base-Backbone interact. energy: -1.269
local terms energy: -121.091029
where:
bonds (distance) C4'-P energy: -23.325
bonds (distance) P-C4' energy: -16.418
flat angles C4'-P-C4' energy: -30.950
flat angles P-C4'-P energy: -17.547
tors. eta vs tors. theta energy: -32.851
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -485.979162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.979162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.650766 (E_RNA)
where:
Base-Base interactions energy: -356.924
where: short stacking energy: -135.460
Base-Backbone interact. energy: 0.285
local terms energy: -132.012035
where:
bonds (distance) C4'-P energy: -24.008
bonds (distance) P-C4' energy: -26.095
flat angles C4'-P-C4' energy: -29.746
flat angles P-C4'-P energy: -22.339
tors. eta vs tors. theta energy: -29.823
Dist. restrs. and SS energy: 2.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -483.714029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.714029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.534343 (E_RNA)
where:
Base-Base interactions energy: -342.944
where: short stacking energy: -130.172
Base-Backbone interact. energy: -0.190
local terms energy: -141.399409
where:
bonds (distance) C4'-P energy: -26.586
bonds (distance) P-C4' energy: -31.173
flat angles C4'-P-C4' energy: -29.527
flat angles P-C4'-P energy: -19.695
tors. eta vs tors. theta energy: -34.419
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -470.011454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.011454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.604042 (E_RNA)
where:
Base-Base interactions energy: -346.592
where: short stacking energy: -120.014
Base-Backbone interact. energy: 1.527
local terms energy: -125.539090
where:
bonds (distance) C4'-P energy: -20.782
bonds (distance) P-C4' energy: -24.243
flat angles C4'-P-C4' energy: -27.347
flat angles P-C4'-P energy: -23.153
tors. eta vs tors. theta energy: -30.014
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: 9
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -441.376224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.376224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.700694 (E_RNA)
where:
Base-Base interactions energy: -331.185
where: short stacking energy: -118.873
Base-Backbone interact. energy: 0.071
local terms energy: -111.586707
where:
bonds (distance) C4'-P energy: -15.748
bonds (distance) P-C4' energy: -19.160
flat angles C4'-P-C4' energy: -22.992
flat angles P-C4'-P energy: -22.156
tors. eta vs tors. theta energy: -31.531
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -585.063066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.063066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.196703 (E_RNA)
where:
Base-Base interactions energy: -424.164
where: short stacking energy: -165.078
Base-Backbone interact. energy: -0.016
local terms energy: -161.017099
where:
bonds (distance) C4'-P energy: -28.530
bonds (distance) P-C4' energy: -24.143
flat angles C4'-P-C4' energy: -35.077
flat angles P-C4'-P energy: -25.126
tors. eta vs tors. theta energy: -48.141
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: 3
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -570.088755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.088755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.669718 (E_RNA)
where:
Base-Base interactions energy: -416.493
where: short stacking energy: -162.538
Base-Backbone interact. energy: -0.013
local terms energy: -154.163713
where:
bonds (distance) C4'-P energy: -31.720
bonds (distance) P-C4' energy: -24.274
flat angles C4'-P-C4' energy: -30.341
flat angles P-C4'-P energy: -20.019
tors. eta vs tors. theta energy: -47.809
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -558.593811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.593811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.702701 (E_RNA)
where:
Base-Base interactions energy: -400.794
where: short stacking energy: -155.615
Base-Backbone interact. energy: -0.001
local terms energy: -157.907026
where:
bonds (distance) C4'-P energy: -22.612
bonds (distance) P-C4' energy: -34.266
flat angles C4'-P-C4' energy: -31.604
flat angles P-C4'-P energy: -21.559
tors. eta vs tors. theta energy: -47.867
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: 4, replica: 8
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -563.245840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.245840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.622203 (E_RNA)
where:
Base-Base interactions energy: -414.172
where: short stacking energy: -169.033
Base-Backbone interact. energy: -0.006
local terms energy: -149.444449
where:
bonds (distance) C4'-P energy: -28.558
bonds (distance) P-C4' energy: -17.304
flat angles C4'-P-C4' energy: -33.493
flat angles P-C4'-P energy: -20.562
tors. eta vs tors. theta energy: -49.527
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -528.752598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.752598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.325135 (E_RNA)
where:
Base-Base interactions energy: -381.547
where: short stacking energy: -142.246
Base-Backbone interact. energy: 2.076
local terms energy: -149.854884
where:
bonds (distance) C4'-P energy: -31.791
bonds (distance) P-C4' energy: -22.946
flat angles C4'-P-C4' energy: -33.757
flat angles P-C4'-P energy: -21.825
tors. eta vs tors. theta energy: -39.535
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -494.609002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.609002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.292607 (E_RNA)
where:
Base-Base interactions energy: -358.589
where: short stacking energy: -138.018
Base-Backbone interact. energy: 0.051
local terms energy: -138.754530
where:
bonds (distance) C4'-P energy: -25.973
bonds (distance) P-C4' energy: -29.181
flat angles C4'-P-C4' energy: -29.865
flat angles P-C4'-P energy: -18.797
tors. eta vs tors. theta energy: -34.938
Dist. restrs. and SS energy: 2.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -478.032177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.032177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.249866 (E_RNA)
where:
Base-Base interactions energy: -348.201
where: short stacking energy: -128.464
Base-Backbone interact. energy: -1.097
local terms energy: -132.951843
where:
bonds (distance) C4'-P energy: -20.102
bonds (distance) P-C4' energy: -27.576
flat angles C4'-P-C4' energy: -28.022
flat angles P-C4'-P energy: -20.850
tors. eta vs tors. theta energy: -36.402
Dist. restrs. and SS energy: 4.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -487.843352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.843352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.345286 (E_RNA)
where:
Base-Base interactions energy: -355.635
where: short stacking energy: -135.228
Base-Backbone interact. energy: -0.945
local terms energy: -131.765864
where:
bonds (distance) C4'-P energy: -19.664
bonds (distance) P-C4' energy: -27.012
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -18.981
tors. eta vs tors. theta energy: -37.235
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -487.445052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.445052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.387604 (E_RNA)
where:
Base-Base interactions energy: -376.089
where: short stacking energy: -140.497
Base-Backbone interact. energy: 1.212
local terms energy: -113.510513
where:
bonds (distance) C4'-P energy: -19.962
bonds (distance) P-C4' energy: -13.334
flat angles C4'-P-C4' energy: -29.242
flat angles P-C4'-P energy: -19.185
tors. eta vs tors. theta energy: -31.788
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -440.806750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.806750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.277649 (E_RNA)
where:
Base-Base interactions energy: -337.953
where: short stacking energy: -124.814
Base-Backbone interact. energy: 0.165
local terms energy: -105.489650
where:
bonds (distance) C4'-P energy: -11.234
bonds (distance) P-C4' energy: -24.410
flat angles C4'-P-C4' energy: -25.356
flat angles P-C4'-P energy: -12.832
tors. eta vs tors. theta energy: -31.657
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -580.767226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.767226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.193067 (E_RNA)
where:
Base-Base interactions energy: -419.875
where: short stacking energy: -158.397
Base-Backbone interact. energy: -0.001
local terms energy: -162.992243
where:
bonds (distance) C4'-P energy: -25.198
bonds (distance) P-C4' energy: -32.041
flat angles C4'-P-C4' energy: -33.165
flat angles P-C4'-P energy: -23.227
tors. eta vs tors. theta energy: -49.361
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -576.724946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.724946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.847878 (E_RNA)
where:
Base-Base interactions energy: -420.497
where: short stacking energy: -166.930
Base-Backbone interact. energy: -1.224
local terms energy: -155.127286
where:
bonds (distance) C4'-P energy: -27.165
bonds (distance) P-C4' energy: -23.671
flat angles C4'-P-C4' energy: -31.795
flat angles P-C4'-P energy: -25.153
tors. eta vs tors. theta energy: -47.343
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -545.101905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.101905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.386645 (E_RNA)
where:
Base-Base interactions energy: -389.905
where: short stacking energy: -146.714
Base-Backbone interact. energy: -0.107
local terms energy: -155.374476
where:
bonds (distance) C4'-P energy: -29.170
bonds (distance) P-C4' energy: -26.882
flat angles C4'-P-C4' energy: -33.768
flat angles P-C4'-P energy: -19.770
tors. eta vs tors. theta energy: -45.785
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -558.182887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.182887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.420240 (E_RNA)
where:
Base-Base interactions energy: -401.544
where: short stacking energy: -154.332
Base-Backbone interact. energy: -0.008
local terms energy: -156.867619
where:
bonds (distance) C4'-P energy: -25.888
bonds (distance) P-C4' energy: -27.905
flat angles C4'-P-C4' energy: -31.247
flat angles P-C4'-P energy: -22.994
tors. eta vs tors. theta energy: -48.834
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: 2
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -508.685007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.685007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.629246 (E_RNA)
where:
Base-Base interactions energy: -365.037
where: short stacking energy: -137.815
Base-Backbone interact. energy: -0.127
local terms energy: -144.465319
where:
bonds (distance) C4'-P energy: -30.387
bonds (distance) P-C4' energy: -28.893
flat angles C4'-P-C4' energy: -33.130
flat angles P-C4'-P energy: -17.099
tors. eta vs tors. theta energy: -34.957
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: 6, replica: 4
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -498.005123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.005123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.362252 (E_RNA)
where:
Base-Base interactions energy: -366.635
where: short stacking energy: -132.633
Base-Backbone interact. energy: 1.006
local terms energy: -133.732958
where:
bonds (distance) C4'-P energy: -28.968
bonds (distance) P-C4' energy: -26.238
flat angles C4'-P-C4' energy: -27.227
flat angles P-C4'-P energy: -16.412
tors. eta vs tors. theta energy: -34.889
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -492.215966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.215966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.775283 (E_RNA)
where:
Base-Base interactions energy: -351.979
where: short stacking energy: -133.908
Base-Backbone interact. energy: 2.483
local terms energy: -144.278771
where:
bonds (distance) C4'-P energy: -29.985
bonds (distance) P-C4' energy: -30.755
flat angles C4'-P-C4' energy: -32.531
flat angles P-C4'-P energy: -18.975
tors. eta vs tors. theta energy: -32.034
Dist. restrs. and SS energy: 1.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -479.579507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.579507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.845197 (E_RNA)
where:
Base-Base interactions energy: -358.702
where: short stacking energy: -128.015
Base-Backbone interact. energy: 0.412
local terms energy: -121.554828
where:
bonds (distance) C4'-P energy: -18.650
bonds (distance) P-C4' energy: -22.013
flat angles C4'-P-C4' energy: -27.185
flat angles P-C4'-P energy: -21.925
tors. eta vs tors. theta energy: -31.782
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: 9, replica: 10
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -469.062714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.062714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.966478 (E_RNA)
where:
Base-Base interactions energy: -344.582
where: short stacking energy: -127.823
Base-Backbone interact. energy: -0.377
local terms energy: -125.007578
where:
bonds (distance) C4'-P energy: -16.948
bonds (distance) P-C4' energy: -26.356
flat angles C4'-P-C4' energy: -27.922
flat angles P-C4'-P energy: -18.912
tors. eta vs tors. theta energy: -34.869
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -450.435694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.435694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.437265 (E_RNA)
where:
Base-Base interactions energy: -325.057
where: short stacking energy: -119.429
Base-Backbone interact. energy: -0.005
local terms energy: -126.375850
where:
bonds (distance) C4'-P energy: -28.668
bonds (distance) P-C4' energy: -27.246
flat angles C4'-P-C4' energy: -23.948
flat angles P-C4'-P energy: -14.356
tors. eta vs tors. theta energy: -32.158
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: 1, replica: 3
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -589.054875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.054875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.070982 (E_RNA)
where:
Base-Base interactions energy: -424.477
where: short stacking energy: -162.636
Base-Backbone interact. energy: -0.056
local terms energy: -164.538203
where:
bonds (distance) C4'-P energy: -30.843
bonds (distance) P-C4' energy: -29.719
flat angles C4'-P-C4' energy: -29.618
flat angles P-C4'-P energy: -25.423
tors. eta vs tors. theta energy: -48.935
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -578.961030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.961030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.146827 (E_RNA)
where:
Base-Base interactions energy: -422.117
where: short stacking energy: -163.594
Base-Backbone interact. energy: -0.001
local terms energy: -157.029756
where:
bonds (distance) C4'-P energy: -29.627
bonds (distance) P-C4' energy: -24.092
flat angles C4'-P-C4' energy: -30.593
flat angles P-C4'-P energy: -24.508
tors. eta vs tors. theta energy: -48.210
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -558.008221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.008221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.182174 (E_RNA)
where:
Base-Base interactions energy: -404.660
where: short stacking energy: -156.752
Base-Backbone interact. energy: -0.001
local terms energy: -153.521680
where:
bonds (distance) C4'-P energy: -28.642
bonds (distance) P-C4' energy: -25.872
flat angles C4'-P-C4' energy: -31.728
flat angles P-C4'-P energy: -24.313
tors. eta vs tors. theta energy: -42.968
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: 223
Temperature: 1.050000
Total energy: -520.294867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.294867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.550347 (E_RNA)
where:
Base-Base interactions energy: -380.510
where: short stacking energy: -144.531
Base-Backbone interact. energy: -0.114
local terms energy: -141.926514
where:
bonds (distance) C4'-P energy: -27.125
bonds (distance) P-C4' energy: -28.061
flat angles C4'-P-C4' energy: -27.059
flat angles P-C4'-P energy: -20.099
tors. eta vs tors. theta energy: -39.582
Dist. restrs. and SS energy: 2.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -560.490712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.490712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.776438 (E_RNA)
where:
Base-Base interactions energy: -403.415
where: short stacking energy: -160.518
Base-Backbone interact. energy: -0.179
local terms energy: -157.183019
where:
bonds (distance) C4'-P energy: -29.933
bonds (distance) P-C4' energy: -29.630
flat angles C4'-P-C4' energy: -30.894
flat angles P-C4'-P energy: -17.471
tors. eta vs tors. theta energy: -49.255
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: 6
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -487.447979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.447979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.302055 (E_RNA)
where:
Base-Base interactions energy: -361.053
where: short stacking energy: -134.373
Base-Backbone interact. energy: 0.528
local terms energy: -128.777043
where:
bonds (distance) C4'-P energy: -22.122
bonds (distance) P-C4' energy: -26.554
flat angles C4'-P-C4' energy: -28.984
flat angles P-C4'-P energy: -16.778
tors. eta vs tors. theta energy: -34.339
Dist. restrs. and SS energy: 1.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -495.159153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.159153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.750512 (E_RNA)
where:
Base-Base interactions energy: -360.839
where: short stacking energy: -126.761
Base-Backbone interact. energy: 0.378
local terms energy: -135.289319
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -28.942
flat angles C4'-P-C4' energy: -25.284
flat angles P-C4'-P energy: -17.686
tors. eta vs tors. theta energy: -35.474
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: 10
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -480.213091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.213091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.187211 (E_RNA)
where:
Base-Base interactions energy: -347.635
where: short stacking energy: -134.492
Base-Backbone interact. energy: -1.352
local terms energy: -134.298333
where:
bonds (distance) C4'-P energy: -24.621
bonds (distance) P-C4' energy: -27.144
flat angles C4'-P-C4' energy: -24.768
flat angles P-C4'-P energy: -19.865
tors. eta vs tors. theta energy: -37.901
Dist. restrs. and SS energy: 2.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -478.011923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.011923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.415107 (E_RNA)
where:
Base-Base interactions energy: -349.353
where: short stacking energy: -135.293
Base-Backbone interact. energy: 0.098
local terms energy: -134.160070
where:
bonds (distance) C4'-P energy: -19.227
bonds (distance) P-C4' energy: -29.379
flat angles C4'-P-C4' energy: -30.087
flat angles P-C4'-P energy: -18.727
tors. eta vs tors. theta energy: -36.740
Dist. restrs. and SS energy: 5.403 (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: 223
Temperature: 1.350000
Total energy: -456.845795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.845795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.373362 (E_RNA)
where:
Base-Base interactions energy: -333.522
where: short stacking energy: -119.040
Base-Backbone interact. energy: 3.647
local terms energy: -128.498973
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -19.431
flat angles C4'-P-C4' energy: -31.319
flat angles P-C4'-P energy: -15.677
tors. eta vs tors. theta energy: -33.896
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -581.342706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.342706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.598677 (E_RNA)
where:
Base-Base interactions energy: -420.825
where: short stacking energy: -167.292
Base-Backbone interact. energy: -0.003
local terms energy: -160.770546
where:
bonds (distance) C4'-P energy: -24.769
bonds (distance) P-C4' energy: -28.940
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -24.187
tors. eta vs tors. theta energy: -51.437
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: 3
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -581.730465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.730465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.893788 (E_RNA)
where:
Base-Base interactions energy: -419.057
where: short stacking energy: -161.595
Base-Backbone interact. energy: -0.429
local terms energy: -162.408483
where:
bonds (distance) C4'-P energy: -29.009
bonds (distance) P-C4' energy: -27.450
flat angles C4'-P-C4' energy: -31.389
flat angles P-C4'-P energy: -24.157
tors. eta vs tors. theta energy: -50.403
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -556.827895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.827895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.060715 (E_RNA)
where:
Base-Base interactions energy: -401.575
where: short stacking energy: -157.888
Base-Backbone interact. energy: -0.296
local terms energy: -155.189293
where:
bonds (distance) C4'-P energy: -28.156
bonds (distance) P-C4' energy: -29.809
flat angles C4'-P-C4' energy: -30.018
flat angles P-C4'-P energy: -21.444
tors. eta vs tors. theta energy: -45.762
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: 2
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -520.553147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.553147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.013167 (E_RNA)
where:
Base-Base interactions energy: -383.138
where: short stacking energy: -145.257
Base-Backbone interact. energy: 0.755
local terms energy: -138.630824
where:
bonds (distance) C4'-P energy: -23.234
bonds (distance) P-C4' energy: -20.032
flat angles C4'-P-C4' energy: -31.703
flat angles P-C4'-P energy: -24.317
tors. eta vs tors. theta energy: -39.344
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: 5, replica: 8
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -545.713077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.713077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.777343 (E_RNA)
where:
Base-Base interactions energy: -395.865
where: short stacking energy: -149.643
Base-Backbone interact. energy: -0.001
local terms energy: -149.911366
where:
bonds (distance) C4'-P energy: -25.931
bonds (distance) P-C4' energy: -30.707
flat angles C4'-P-C4' energy: -27.600
flat angles P-C4'-P energy: -18.588
tors. eta vs tors. theta energy: -47.085
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -498.290536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.290536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.968819 (E_RNA)
where:
Base-Base interactions energy: -359.366
where: short stacking energy: -130.286
Base-Backbone interact. energy: -0.553
local terms energy: -140.242045
where:
bonds (distance) C4'-P energy: -28.991
bonds (distance) P-C4' energy: -26.258
flat angles C4'-P-C4' energy: -27.381
flat angles P-C4'-P energy: -20.649
tors. eta vs tors. theta energy: -36.964
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -475.627526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.627526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.319180 (E_RNA)
where:
Base-Base interactions energy: -350.059
where: short stacking energy: -133.657
Base-Backbone interact. energy: 3.392
local terms energy: -129.685926
where:
bonds (distance) C4'-P energy: -25.341
bonds (distance) P-C4' energy: -27.966
flat angles C4'-P-C4' energy: -28.409
flat angles P-C4'-P energy: -12.403
tors. eta vs tors. theta energy: -35.568
Dist. restrs. and SS energy: 0.692 (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: 4
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -486.108906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.108906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.834269 (E_RNA)
where:
Base-Base interactions energy: -349.742
where: short stacking energy: -128.243
Base-Backbone interact. energy: -0.915
local terms energy: -136.177516
where:
bonds (distance) C4'-P energy: -23.118
bonds (distance) P-C4' energy: -25.883
flat angles C4'-P-C4' energy: -27.670
flat angles P-C4'-P energy: -21.171
tors. eta vs tors. theta energy: -38.335
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -467.471815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.471815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.024983 (E_RNA)
where:
Base-Base interactions energy: -342.891
where: short stacking energy: -127.189
Base-Backbone interact. energy: 1.838
local terms energy: -128.972574
where:
bonds (distance) C4'-P energy: -27.539
bonds (distance) P-C4' energy: -18.553
flat angles C4'-P-C4' energy: -31.483
flat angles P-C4'-P energy: -15.374
tors. eta vs tors. theta energy: -36.025
Dist. restrs. and SS energy: 2.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -453.115329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.115329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.084545 (E_RNA)
where:
Base-Base interactions energy: -337.558
where: short stacking energy: -119.433
Base-Backbone interact. energy: 1.930
local terms energy: -118.456256
where:
bonds (distance) C4'-P energy: -20.574
bonds (distance) P-C4' energy: -22.156
flat angles C4'-P-C4' energy: -27.243
flat angles P-C4'-P energy: -16.630
tors. eta vs tors. theta energy: -31.854
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -574.841640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.841640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.129641 (E_RNA)
where:
Base-Base interactions energy: -421.505
where: short stacking energy: -165.311
Base-Backbone interact. energy: -0.072
local terms energy: -153.552200
where:
bonds (distance) C4'-P energy: -22.166
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -31.498
flat angles P-C4'-P energy: -22.467
tors. eta vs tors. theta energy: -48.793
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: 7
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -572.304596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.304596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.750165 (E_RNA)
where:
Base-Base interactions energy: -413.892
where: short stacking energy: -161.719
Base-Backbone interact. energy: -0.162
local terms energy: -158.696259
where:
bonds (distance) C4'-P energy: -22.613
bonds (distance) P-C4' energy: -30.448
flat angles C4'-P-C4' energy: -29.993
flat angles P-C4'-P energy: -27.727
tors. eta vs tors. theta energy: -47.915
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -580.278021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.278021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.447912 (E_RNA)
where:
Base-Base interactions energy: -424.741
where: short stacking energy: -171.545
Base-Backbone interact. energy: -0.003
local terms energy: -155.703657
where:
bonds (distance) C4'-P energy: -19.699
bonds (distance) P-C4' energy: -26.255
flat angles C4'-P-C4' energy: -32.481
flat angles P-C4'-P energy: -28.950
tors. eta vs tors. theta energy: -48.318
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: 8
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -563.579156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.579156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.603654 (E_RNA)
where:
Base-Base interactions energy: -411.253
where: short stacking energy: -160.958
Base-Backbone interact. energy: -0.051
local terms energy: -152.299946
where:
bonds (distance) C4'-P energy: -29.244
bonds (distance) P-C4' energy: -21.677
flat angles C4'-P-C4' energy: -29.736
flat angles P-C4'-P energy: -23.447
tors. eta vs tors. theta energy: -48.195
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: 5, replica: 2
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -523.706455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.706455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.681772 (E_RNA)
where:
Base-Base interactions energy: -378.045
where: short stacking energy: -144.356
Base-Backbone interact. energy: 0.511
local terms energy: -147.147846
where:
bonds (distance) C4'-P energy: -27.978
bonds (distance) P-C4' energy: -25.988
flat angles C4'-P-C4' energy: -30.523
flat angles P-C4'-P energy: -21.959
tors. eta vs tors. theta energy: -40.700
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -509.403412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.403412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.747197 (E_RNA)
where:
Base-Base interactions energy: -387.644
where: short stacking energy: -148.118
Base-Backbone interact. energy: 0.857
local terms energy: -122.960291
where:
bonds (distance) C4'-P energy: -22.232
bonds (distance) P-C4' energy: -19.395
flat angles C4'-P-C4' energy: -25.445
flat angles P-C4'-P energy: -19.809
tors. eta vs tors. theta energy: -36.079
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: 6
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -493.347107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.347107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.199940 (E_RNA)
where:
Base-Base interactions energy: -360.944
where: short stacking energy: -142.121
Base-Backbone interact. energy: 0.424
local terms energy: -133.679689
where:
bonds (distance) C4'-P energy: -21.575
bonds (distance) P-C4' energy: -27.696
flat angles C4'-P-C4' energy: -27.271
flat angles P-C4'-P energy: -21.607
tors. eta vs tors. theta energy: -35.529
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -469.880297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.880297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.045962 (E_RNA)
where:
Base-Base interactions energy: -337.925
where: short stacking energy: -127.199
Base-Backbone interact. energy: -1.691
local terms energy: -132.429805
where:
bonds (distance) C4'-P energy: -31.815
bonds (distance) P-C4' energy: -21.536
flat angles C4'-P-C4' energy: -25.258
flat angles P-C4'-P energy: -17.259
tors. eta vs tors. theta energy: -36.562
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -481.577657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.577657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.483964 (E_RNA)
where:
Base-Base interactions energy: -352.050
where: short stacking energy: -139.231
Base-Backbone interact. energy: 2.209
local terms energy: -132.642877
where:
bonds (distance) C4'-P energy: -21.279
bonds (distance) P-C4' energy: -23.011
flat angles C4'-P-C4' energy: -25.885
flat angles P-C4'-P energy: -23.396
tors. eta vs tors. theta energy: -39.072
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -425.575532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.575532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.796887 (E_RNA)
where:
Base-Base interactions energy: -313.361
where: short stacking energy: -117.365
Base-Backbone interact. energy: 1.911
local terms energy: -123.346257
where:
bonds (distance) C4'-P energy: -18.860
bonds (distance) P-C4' energy: -27.071
flat angles C4'-P-C4' energy: -25.827
flat angles P-C4'-P energy: -17.597
tors. eta vs tors. theta energy: -33.992
Dist. restrs. and SS energy: 9.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -576.300284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.300284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.433134 (E_RNA)
where:
Base-Base interactions energy: -425.292
where: short stacking energy: -168.658
Base-Backbone interact. energy: -0.064
local terms energy: -151.077098
where:
bonds (distance) C4'-P energy: -21.279
bonds (distance) P-C4' energy: -28.278
flat angles C4'-P-C4' energy: -31.565
flat angles P-C4'-P energy: -23.454
tors. eta vs tors. theta energy: -46.500
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -578.181936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.181936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.392582 (E_RNA)
where:
Base-Base interactions energy: -419.196
where: short stacking energy: -165.723
Base-Backbone interact. energy: -0.010
local terms energy: -159.186204
where:
bonds (distance) C4'-P energy: -28.723
bonds (distance) P-C4' energy: -25.592
flat angles C4'-P-C4' energy: -33.009
flat angles P-C4'-P energy: -23.351
tors. eta vs tors. theta energy: -48.511
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -570.542667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.542667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.973823 (E_RNA)
where:
Base-Base interactions energy: -411.583
where: short stacking energy: -162.882
Base-Backbone interact. energy: -0.005
local terms energy: -159.426244
where:
bonds (distance) C4'-P energy: -23.526
bonds (distance) P-C4' energy: -29.628
flat angles C4'-P-C4' energy: -34.630
flat angles P-C4'-P energy: -22.702
tors. eta vs tors. theta energy: -48.939
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -557.884006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.884006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.068025 (E_RNA)
where:
Base-Base interactions energy: -396.953
where: short stacking energy: -153.043
Base-Backbone interact. energy: -0.206
local terms energy: -160.908475
where:
bonds (distance) C4'-P energy: -25.920
bonds (distance) P-C4' energy: -32.591
flat angles C4'-P-C4' energy: -32.432
flat angles P-C4'-P energy: -23.392
tors. eta vs tors. theta energy: -46.573
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -519.237908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.237908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.140748 (E_RNA)
where:
Base-Base interactions energy: -388.227
where: short stacking energy: -145.802
Base-Backbone interact. energy: 2.347
local terms energy: -134.260939
where:
bonds (distance) C4'-P energy: -21.071
bonds (distance) P-C4' energy: -26.215
flat angles C4'-P-C4' energy: -29.502
flat angles P-C4'-P energy: -18.702
tors. eta vs tors. theta energy: -38.771
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -515.370962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.370962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.272291 (E_RNA)
where:
Base-Base interactions energy: -380.638
where: short stacking energy: -154.802
Base-Backbone interact. energy: 0.663
local terms energy: -136.297730
where:
bonds (distance) C4'-P energy: -23.560
bonds (distance) P-C4' energy: -26.368
flat angles C4'-P-C4' energy: -30.814
flat angles P-C4'-P energy: -14.929
tors. eta vs tors. theta energy: -40.627
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -498.949697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.949697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.165072 (E_RNA)
where:
Base-Base interactions energy: -373.473
where: short stacking energy: -139.425
Base-Backbone interact. energy: -1.240
local terms energy: -124.452514
where:
bonds (distance) C4'-P energy: -21.494
bonds (distance) P-C4' energy: -21.509
flat angles C4'-P-C4' energy: -24.293
flat angles P-C4'-P energy: -19.323
tors. eta vs tors. theta energy: -37.833
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -487.648515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.648515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.524857 (E_RNA)
where:
Base-Base interactions energy: -359.524
where: short stacking energy: -137.102
Base-Backbone interact. energy: 0.802
local terms energy: -129.803126
where:
bonds (distance) C4'-P energy: -19.167
bonds (distance) P-C4' energy: -19.855
flat angles C4'-P-C4' energy: -30.915
flat angles P-C4'-P energy: -26.599
tors. eta vs tors. theta energy: -33.267
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: 9
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -448.160687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.160687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.062824 (E_RNA)
where:
Base-Base interactions energy: -335.974
where: short stacking energy: -128.705
Base-Backbone interact. energy: -0.247
local terms energy: -113.841385
where:
bonds (distance) C4'-P energy: -19.611
bonds (distance) P-C4' energy: -23.975
flat angles C4'-P-C4' energy: -23.551
flat angles P-C4'-P energy: -13.809
tors. eta vs tors. theta energy: -32.894
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -473.127185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.127185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.584467 (E_RNA)
where:
Base-Base interactions energy: -359.804
where: short stacking energy: -136.994
Base-Backbone interact. energy: -0.600
local terms energy: -113.180173
where:
bonds (distance) C4'-P energy: -14.314
bonds (distance) P-C4' energy: -26.133
flat angles C4'-P-C4' energy: -28.028
flat angles P-C4'-P energy: -11.733
tors. eta vs tors. theta energy: -32.973
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: 1
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -585.862258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.862258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.898057 (E_RNA)
where:
Base-Base interactions energy: -416.517
where: short stacking energy: -164.470
Base-Backbone interact. energy: -0.007
local terms energy: -169.373742
where:
bonds (distance) C4'-P energy: -27.869
bonds (distance) P-C4' energy: -32.360
flat angles C4'-P-C4' energy: -35.241
flat angles P-C4'-P energy: -24.416
tors. eta vs tors. theta energy: -49.488
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -579.698810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.698810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.815184 (E_RNA)
where:
Base-Base interactions energy: -417.476
where: short stacking energy: -167.957
Base-Backbone interact. energy: -0.001
local terms energy: -164.056352
where:
bonds (distance) C4'-P energy: -22.405
bonds (distance) P-C4' energy: -30.669
flat angles C4'-P-C4' energy: -34.555
flat angles P-C4'-P energy: -26.857
tors. eta vs tors. theta energy: -49.570
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -568.079626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.079626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.243719 (E_RNA)
where:
Base-Base interactions energy: -412.556
where: short stacking energy: -162.091
Base-Backbone interact. energy: -0.000
local terms energy: -155.687560
where:
bonds (distance) C4'-P energy: -27.440
bonds (distance) P-C4' energy: -23.188
flat angles C4'-P-C4' energy: -31.263
flat angles P-C4'-P energy: -25.112
tors. eta vs tors. theta energy: -48.684
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: 8
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -560.593539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.593539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.649169 (E_RNA)
where:
Base-Base interactions energy: -416.371
where: short stacking energy: -167.252
Base-Backbone interact. energy: -0.633
local terms energy: -143.644556
where:
bonds (distance) C4'-P energy: -21.432
bonds (distance) P-C4' energy: -27.035
flat angles C4'-P-C4' energy: -25.501
flat angles P-C4'-P energy: -21.938
tors. eta vs tors. theta energy: -47.739
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: 5, replica: 10
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -519.437242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.437242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.781974 (E_RNA)
where:
Base-Base interactions energy: -393.626
where: short stacking energy: -139.125
Base-Backbone interact. energy: 3.828
local terms energy: -129.983967
where:
bonds (distance) C4'-P energy: -22.984
bonds (distance) P-C4' energy: -27.340
flat angles C4'-P-C4' energy: -29.210
flat angles P-C4'-P energy: -16.819
tors. eta vs tors. theta energy: -33.630
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: 2
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -523.264203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.264203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.540544 (E_RNA)
where:
Base-Base interactions energy: -383.339
where: short stacking energy: -145.077
Base-Backbone interact. energy: 1.612
local terms energy: -141.813783
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -26.159
flat angles C4'-P-C4' energy: -30.204
flat angles P-C4'-P energy: -24.858
tors. eta vs tors. theta energy: -35.095
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: 5
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -492.258734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.258734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.562464 (E_RNA)
where:
Base-Base interactions energy: -371.251
where: short stacking energy: -133.084
Base-Backbone interact. energy: 0.995
local terms energy: -122.307163
where:
bonds (distance) C4'-P energy: -18.115
bonds (distance) P-C4' energy: -22.682
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -20.307
tors. eta vs tors. theta energy: -31.969
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -495.140727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.140727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.536987 (E_RNA)
where:
Base-Base interactions energy: -360.978
where: short stacking energy: -134.931
Base-Backbone interact. energy: -0.882
local terms energy: -133.676731
where:
bonds (distance) C4'-P energy: -25.949
bonds (distance) P-C4' energy: -28.106
flat angles C4'-P-C4' energy: -27.856
flat angles P-C4'-P energy: -16.210
tors. eta vs tors. theta energy: -35.556
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -480.560423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.560423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.638591 (E_RNA)
where:
Base-Base interactions energy: -354.635
where: short stacking energy: -136.462
Base-Backbone interact. energy: -0.354
local terms energy: -129.464607
where:
bonds (distance) C4'-P energy: -22.756
bonds (distance) P-C4' energy: -28.631
flat angles C4'-P-C4' energy: -30.347
flat angles P-C4'-P energy: -14.090
tors. eta vs tors. theta energy: -33.641
Dist. restrs. and SS energy: 3.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -457.958284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.958284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.543636 (E_RNA)
where:
Base-Base interactions energy: -351.456
where: short stacking energy: -128.388
Base-Backbone interact. energy: 3.657
local terms energy: -110.744430
where:
bonds (distance) C4'-P energy: -20.780
bonds (distance) P-C4' energy: -23.368
flat angles C4'-P-C4' energy: -24.295
flat angles P-C4'-P energy: -8.493
tors. eta vs tors. theta energy: -33.809
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: 1, replica: 1
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -584.168873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.168873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.327163 (E_RNA)
where:
Base-Base interactions energy: -420.976
where: short stacking energy: -169.593
Base-Backbone interact. energy: -0.006
local terms energy: -163.345076
where:
bonds (distance) C4'-P energy: -25.707
bonds (distance) P-C4' energy: -33.303
flat angles C4'-P-C4' energy: -32.131
flat angles P-C4'-P energy: -24.382
tors. eta vs tors. theta energy: -47.822
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: 3
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -573.380420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.380420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.656715 (E_RNA)
where:
Base-Base interactions energy: -412.969
where: short stacking energy: -167.983
Base-Backbone interact. energy: -0.602
local terms energy: -160.086229
where:
bonds (distance) C4'-P energy: -28.237
bonds (distance) P-C4' energy: -29.633
flat angles C4'-P-C4' energy: -30.307
flat angles P-C4'-P energy: -23.085
tors. eta vs tors. theta energy: -48.823
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -562.648189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.648189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.314976 (E_RNA)
where:
Base-Base interactions energy: -406.668
where: short stacking energy: -162.159
Base-Backbone interact. energy: -0.066
local terms energy: -156.581796
where:
bonds (distance) C4'-P energy: -24.848
bonds (distance) P-C4' energy: -33.208
flat angles C4'-P-C4' energy: -31.563
flat angles P-C4'-P energy: -22.033
tors. eta vs tors. theta energy: -44.930
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -553.845868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.845868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.962700 (E_RNA)
where:
Base-Base interactions energy: -411.054
where: short stacking energy: -160.356
Base-Backbone interact. energy: -0.003
local terms energy: -142.906097
where:
bonds (distance) C4'-P energy: -24.154
bonds (distance) P-C4' energy: -28.501
flat angles C4'-P-C4' energy: -23.943
flat angles P-C4'-P energy: -22.158
tors. eta vs tors. theta energy: -44.150
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: 5, replica: 2
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -528.244971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.244971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.401862 (E_RNA)
where:
Base-Base interactions energy: -383.311
where: short stacking energy: -141.888
Base-Backbone interact. energy: -1.006
local terms energy: -144.084565
where:
bonds (distance) C4'-P energy: -23.999
bonds (distance) P-C4' energy: -25.428
flat angles C4'-P-C4' energy: -29.447
flat angles P-C4'-P energy: -23.832
tors. eta vs tors. theta energy: -41.378
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: 228
Temperature: 1.150000
Total energy: -518.180837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.180837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.523277 (E_RNA)
where:
Base-Base interactions energy: -373.445
where: short stacking energy: -137.606
Base-Backbone interact. energy: -0.717
local terms energy: -144.361529
where:
bonds (distance) C4'-P energy: -28.540
bonds (distance) P-C4' energy: -26.404
flat angles C4'-P-C4' energy: -29.670
flat angles P-C4'-P energy: -24.818
tors. eta vs tors. theta energy: -34.929
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -511.783598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.783598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.334243 (E_RNA)
where:
Base-Base interactions energy: -378.679
where: short stacking energy: -150.342
Base-Backbone interact. energy: -2.144
local terms energy: -131.531715
where:
bonds (distance) C4'-P energy: -21.100
bonds (distance) P-C4' energy: -28.312
flat angles C4'-P-C4' energy: -28.589
flat angles P-C4'-P energy: -21.937
tors. eta vs tors. theta energy: -31.594
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -498.843383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.843383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.274206 (E_RNA)
where:
Base-Base interactions energy: -358.673
where: short stacking energy: -131.102
Base-Backbone interact. energy: 2.344
local terms energy: -142.945302
where:
bonds (distance) C4'-P energy: -23.809
bonds (distance) P-C4' energy: -25.783
flat angles C4'-P-C4' energy: -33.970
flat angles P-C4'-P energy: -23.087
tors. eta vs tors. theta energy: -36.296
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -474.936172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.936172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.368383 (E_RNA)
where:
Base-Base interactions energy: -347.695
where: short stacking energy: -131.076
Base-Backbone interact. energy: 2.663
local terms energy: -131.336756
where:
bonds (distance) C4'-P energy: -19.598
bonds (distance) P-C4' energy: -26.640
flat angles C4'-P-C4' energy: -26.632
flat angles P-C4'-P energy: -22.822
tors. eta vs tors. theta energy: -35.646
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: 6
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -461.533074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.533074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.324360 (E_RNA)
where:
Base-Base interactions energy: -353.650
where: short stacking energy: -129.014
Base-Backbone interact. energy: 2.175
local terms energy: -112.849407
where:
bonds (distance) C4'-P energy: -17.789
bonds (distance) P-C4' energy: -19.428
flat angles C4'-P-C4' energy: -28.162
flat angles P-C4'-P energy: -17.094
tors. eta vs tors. theta energy: -30.376
Dist. restrs. and SS energy: 2.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -588.309787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.309787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.498246 (E_RNA)
where:
Base-Base interactions energy: -424.116
where: short stacking energy: -169.262
Base-Backbone interact. energy: -0.001
local terms energy: -164.380925
where:
bonds (distance) C4'-P energy: -24.990
bonds (distance) P-C4' energy: -31.293
flat angles C4'-P-C4' energy: -31.095
flat angles P-C4'-P energy: -26.572
tors. eta vs tors. theta energy: -50.431
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -578.144284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.144284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.357614 (E_RNA)
where:
Base-Base interactions energy: -416.894
where: short stacking energy: -161.918
Base-Backbone interact. energy: -0.000
local terms energy: -161.462931
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -28.823
flat angles C4'-P-C4' energy: -33.875
flat angles P-C4'-P energy: -21.857
tors. eta vs tors. theta energy: -49.788
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -564.865631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.865631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.948850 (E_RNA)
where:
Base-Base interactions energy: -419.953
where: short stacking energy: -161.944
Base-Backbone interact. energy: -0.127
local terms energy: -144.868047
where:
bonds (distance) C4'-P energy: -24.564
bonds (distance) P-C4' energy: -21.671
flat angles C4'-P-C4' energy: -32.460
flat angles P-C4'-P energy: -20.490
tors. eta vs tors. theta energy: -45.682
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: 4, replica: 2
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -519.232751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.232751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.248138 (E_RNA)
where:
Base-Base interactions energy: -380.633
where: short stacking energy: -150.417
Base-Backbone interact. energy: -1.285
local terms energy: -139.330143
where:
bonds (distance) C4'-P energy: -26.606
bonds (distance) P-C4' energy: -25.284
flat angles C4'-P-C4' energy: -29.915
flat angles P-C4'-P energy: -17.702
tors. eta vs tors. theta energy: -39.824
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -544.373069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.373069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.674113 (E_RNA)
where:
Base-Base interactions energy: -398.137
where: short stacking energy: -154.523
Base-Backbone interact. energy: -0.240
local terms energy: -146.297265
where:
bonds (distance) C4'-P energy: -24.233
bonds (distance) P-C4' energy: -23.985
flat angles C4'-P-C4' energy: -30.655
flat angles P-C4'-P energy: -21.767
tors. eta vs tors. theta energy: -45.657
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: 5
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -506.849536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.849536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.564217 (E_RNA)
where:
Base-Base interactions energy: -376.927
where: short stacking energy: -146.758
Base-Backbone interact. energy: 0.480
local terms energy: -131.202057
where:
bonds (distance) C4'-P energy: -27.194
bonds (distance) P-C4' energy: -27.970
flat angles C4'-P-C4' energy: -29.494
flat angles P-C4'-P energy: -9.881
tors. eta vs tors. theta energy: -36.662
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -513.929089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.929089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.335552 (E_RNA)
where:
Base-Base interactions energy: -387.391
where: short stacking energy: -152.327
Base-Backbone interact. energy: 1.974
local terms energy: -128.919429
where:
bonds (distance) C4'-P energy: -15.099
bonds (distance) P-C4' energy: -19.141
flat angles C4'-P-C4' energy: -32.054
flat angles P-C4'-P energy: -22.659
tors. eta vs tors. theta energy: -39.967
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: 4
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -490.821215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.821215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.849189 (E_RNA)
where:
Base-Base interactions energy: -365.472
where: short stacking energy: -147.688
Base-Backbone interact. energy: 4.561
local terms energy: -132.938798
where:
bonds (distance) C4'-P energy: -21.451
bonds (distance) P-C4' energy: -25.038
flat angles C4'-P-C4' energy: -30.487
flat angles P-C4'-P energy: -16.448
tors. eta vs tors. theta energy: -39.515
Dist. restrs. and SS energy: 3.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -468.089929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.089929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.417065 (E_RNA)
where:
Base-Base interactions energy: -343.188
where: short stacking energy: -133.010
Base-Backbone interact. energy: 0.597
local terms energy: -130.825184
where:
bonds (distance) C4'-P energy: -22.234
bonds (distance) P-C4' energy: -27.427
flat angles C4'-P-C4' energy: -25.902
flat angles P-C4'-P energy: -17.553
tors. eta vs tors. theta energy: -37.709
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: 10, replica: 6
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -465.115952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.115952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.392532 (E_RNA)
where:
Base-Base interactions energy: -350.118
where: short stacking energy: -132.893
Base-Backbone interact. energy: -0.498
local terms energy: -118.776800
where:
bonds (distance) C4'-P energy: -28.751
bonds (distance) P-C4' energy: -16.515
flat angles C4'-P-C4' energy: -29.702
flat angles P-C4'-P energy: -13.314
tors. eta vs tors. theta energy: -30.496
Dist. restrs. and SS energy: 4.277 (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: 1
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -587.841556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.841556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.030447 (E_RNA)
where:
Base-Base interactions energy: -424.003
where: short stacking energy: -172.924
Base-Backbone interact. energy: -0.002
local terms energy: -164.025453
where:
bonds (distance) C4'-P energy: -25.208
bonds (distance) P-C4' energy: -29.576
flat angles C4'-P-C4' energy: -32.961
flat angles P-C4'-P energy: -26.065
tors. eta vs tors. theta energy: -50.216
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: 3
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -581.309077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.309077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.819877 (E_RNA)
where:
Base-Base interactions energy: -425.119
where: short stacking energy: -168.538
Base-Backbone interact. energy: -0.003
local terms energy: -156.698213
where:
bonds (distance) C4'-P energy: -26.063
bonds (distance) P-C4' energy: -26.788
flat angles C4'-P-C4' energy: -33.910
flat angles P-C4'-P energy: -23.340
tors. eta vs tors. theta energy: -46.597
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: 7
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -568.660484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.660484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.974172 (E_RNA)
where:
Base-Base interactions energy: -407.850
where: short stacking energy: -163.211
Base-Backbone interact. energy: -0.169
local terms energy: -160.954844
where:
bonds (distance) C4'-P energy: -26.722
bonds (distance) P-C4' energy: -24.514
flat angles C4'-P-C4' energy: -36.023
flat angles P-C4'-P energy: -22.358
tors. eta vs tors. theta energy: -51.339
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: 2
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -509.766731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.766731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.148150 (E_RNA)
where:
Base-Base interactions energy: -386.709
where: short stacking energy: -142.104
Base-Backbone interact. energy: -0.128
local terms energy: -123.311242
where:
bonds (distance) C4'-P energy: -24.652
bonds (distance) P-C4' energy: -20.320
flat angles C4'-P-C4' energy: -30.972
flat angles P-C4'-P energy: -17.459
tors. eta vs tors. theta energy: -29.908
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: 5
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -501.333728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.333728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.626633 (E_RNA)
where:
Base-Base interactions energy: -374.109
where: short stacking energy: -135.326
Base-Backbone interact. energy: 1.209
local terms energy: -128.727366
where:
bonds (distance) C4'-P energy: -22.346
bonds (distance) P-C4' energy: -26.344
flat angles C4'-P-C4' energy: -25.523
flat angles P-C4'-P energy: -20.453
tors. eta vs tors. theta energy: -34.062
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: 6, replica: 8
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -543.239606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.239606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.453659 (E_RNA)
where:
Base-Base interactions energy: -407.660
where: short stacking energy: -154.245
Base-Backbone interact. energy: -0.010
local terms energy: -135.895394
where:
bonds (distance) C4'-P energy: -14.599
bonds (distance) P-C4' energy: -28.094
flat angles C4'-P-C4' energy: -28.823
flat angles P-C4'-P energy: -20.378
tors. eta vs tors. theta energy: -44.001
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -491.977634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.977634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.571394 (E_RNA)
where:
Base-Base interactions energy: -363.757
where: short stacking energy: -136.760
Base-Backbone interact. energy: -0.839
local terms energy: -130.975442
where:
bonds (distance) C4'-P energy: -24.997
bonds (distance) P-C4' energy: -22.247
flat angles C4'-P-C4' energy: -27.206
flat angles P-C4'-P energy: -16.621
tors. eta vs tors. theta energy: -39.905
Dist. restrs. and SS energy: 3.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -492.830122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.830122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.327343 (E_RNA)
where:
Base-Base interactions energy: -363.090
where: short stacking energy: -135.703
Base-Backbone interact. energy: 1.237
local terms energy: -135.402599
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -22.086
flat angles C4'-P-C4' energy: -30.562
flat angles P-C4'-P energy: -22.699
tors. eta vs tors. theta energy: -34.561
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.928 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -475.747281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.747281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.992527 (E_RNA)
where:
Base-Base interactions energy: -334.328
where: short stacking energy: -125.278
Base-Backbone interact. energy: 0.774
local terms energy: -143.438372
where:
bonds (distance) C4'-P energy: -28.552
bonds (distance) P-C4' energy: -30.775
flat angles C4'-P-C4' energy: -28.740
flat angles P-C4'-P energy: -20.579
tors. eta vs tors. theta energy: -34.792
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: 10, replica: 9
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -474.140330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.140330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.336399 (E_RNA)
where:
Base-Base interactions energy: -356.515
where: short stacking energy: -135.449
Base-Backbone interact. energy: -0.391
local terms energy: -119.430435
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -24.070
flat angles C4'-P-C4' energy: -19.405
flat angles P-C4'-P energy: -21.107
tors. eta vs tors. theta energy: -30.982
Dist. restrs. and SS energy: 2.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -589.438070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.438070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.549781 (E_RNA)
where:
Base-Base interactions energy: -431.339
where: short stacking energy: -171.788
Base-Backbone interact. energy: -0.004
local terms energy: -158.207483
where:
bonds (distance) C4'-P energy: -26.478
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -24.782
tors. eta vs tors. theta energy: -47.521
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -576.102583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.102583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.522369 (E_RNA)
where:
Base-Base interactions energy: -421.689
where: short stacking energy: -167.667
Base-Backbone interact. energy: -0.042
local terms energy: -154.791381
where:
bonds (distance) C4'-P energy: -25.573
bonds (distance) P-C4' energy: -28.704
flat angles C4'-P-C4' energy: -31.502
flat angles P-C4'-P energy: -20.286
tors. eta vs tors. theta energy: -48.726
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: 3
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -566.200244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.200244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.233479 (E_RNA)
where:
Base-Base interactions energy: -414.490
where: short stacking energy: -162.034
Base-Backbone interact. energy: -0.171
local terms energy: -152.126984
where:
bonds (distance) C4'-P energy: -21.820
bonds (distance) P-C4' energy: -27.273
flat angles C4'-P-C4' energy: -28.760
flat angles P-C4'-P energy: -26.792
tors. eta vs tors. theta energy: -47.481
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -528.898138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.898138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.602269 (E_RNA)
where:
Base-Base interactions energy: -380.685
where: short stacking energy: -145.883
Base-Backbone interact. energy: -1.429
local terms energy: -147.487705
where:
bonds (distance) C4'-P energy: -25.384
bonds (distance) P-C4' energy: -26.763
flat angles C4'-P-C4' energy: -30.592
flat angles P-C4'-P energy: -23.707
tors. eta vs tors. theta energy: -41.042
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -508.319776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.319776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.865844 (E_RNA)
where:
Base-Base interactions energy: -379.505
where: short stacking energy: -145.562
Base-Backbone interact. energy: -1.375
local terms energy: -129.625428
where:
bonds (distance) C4'-P energy: -22.424
bonds (distance) P-C4' energy: -16.400
flat angles C4'-P-C4' energy: -28.403
flat angles P-C4'-P energy: -23.908
tors. eta vs tors. theta energy: -38.491
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -538.268303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.268303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.451711 (E_RNA)
where:
Base-Base interactions energy: -402.200
where: short stacking energy: -153.818
Base-Backbone interact. energy: -0.004
local terms energy: -136.614958
where:
bonds (distance) C4'-P energy: -25.648
bonds (distance) P-C4' energy: -13.779
flat angles C4'-P-C4' energy: -29.445
flat angles P-C4'-P energy: -23.130
tors. eta vs tors. theta energy: -44.613
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -503.449187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.449187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.820454 (E_RNA)
where:
Base-Base interactions energy: -365.603
where: short stacking energy: -130.930
Base-Backbone interact. energy: -0.350
local terms energy: -137.868080
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -20.623
flat angles C4'-P-C4' energy: -31.270
flat angles P-C4'-P energy: -20.265
tors. eta vs tors. theta energy: -38.730
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -490.739144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.739144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.603384 (E_RNA)
where:
Base-Base interactions energy: -363.796
where: short stacking energy: -135.046
Base-Backbone interact. energy: 1.541
local terms energy: -129.348368
where:
bonds (distance) C4'-P energy: -24.164
bonds (distance) P-C4' energy: -19.907
flat angles C4'-P-C4' energy: -27.870
flat angles P-C4'-P energy: -22.543
tors. eta vs tors. theta energy: -34.864
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -482.984664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.984664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.713889 (E_RNA)
where:
Base-Base interactions energy: -360.600
where: short stacking energy: -131.359
Base-Backbone interact. energy: 1.545
local terms energy: -125.616876
where:
bonds (distance) C4'-P energy: -31.521
bonds (distance) P-C4' energy: -21.757
flat angles C4'-P-C4' energy: -24.842
flat angles P-C4'-P energy: -12.074
tors. eta vs tors. theta energy: -35.422
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -485.749573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.749573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.194589 (E_RNA)
where:
Base-Base interactions energy: -375.034
where: short stacking energy: -134.891
Base-Backbone interact. energy: -0.372
local terms energy: -110.789019
where:
bonds (distance) C4'-P energy: -21.143
bonds (distance) P-C4' energy: -12.004
flat angles C4'-P-C4' energy: -25.925
flat angles P-C4'-P energy: -16.432
tors. eta vs tors. theta energy: -35.285
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: 1, replica: 7
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -587.768761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.768761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.034206 (E_RNA)
where:
Base-Base interactions energy: -425.352
where: short stacking energy: -169.765
Base-Backbone interact. energy: -0.001
local terms energy: -162.681914
where:
bonds (distance) C4'-P energy: -28.288
bonds (distance) P-C4' energy: -26.926
flat angles C4'-P-C4' energy: -34.045
flat angles P-C4'-P energy: -23.123
tors. eta vs tors. theta energy: -50.300
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -575.422906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.422906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.771621 (E_RNA)
where:
Base-Base interactions energy: -420.780
where: short stacking energy: -167.114
Base-Backbone interact. energy: -0.003
local terms energy: -154.988242
where:
bonds (distance) C4'-P energy: -25.323
bonds (distance) P-C4' energy: -24.093
flat angles C4'-P-C4' energy: -31.104
flat angles P-C4'-P energy: -24.325
tors. eta vs tors. theta energy: -50.143
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: 3
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -568.198649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.198649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.453657 (E_RNA)
where:
Base-Base interactions energy: -418.786
where: short stacking energy: -170.545
Base-Backbone interact. energy: -0.211
local terms energy: -149.456853
where:
bonds (distance) C4'-P energy: -20.860
bonds (distance) P-C4' energy: -17.704
flat angles C4'-P-C4' energy: -36.366
flat angles P-C4'-P energy: -24.376
tors. eta vs tors. theta energy: -50.151
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -534.535402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.535402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.864637 (E_RNA)
where:
Base-Base interactions energy: -398.988
where: short stacking energy: -153.544
Base-Backbone interact. energy: 0.146
local terms energy: -136.023351
where:
bonds (distance) C4'-P energy: -29.017
bonds (distance) P-C4' energy: -25.960
flat angles C4'-P-C4' energy: -24.476
flat angles P-C4'-P energy: -19.729
tors. eta vs tors. theta energy: -36.842
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -559.716530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.716530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.114145 (E_RNA)
where:
Base-Base interactions energy: -415.909
where: short stacking energy: -174.099
Base-Backbone interact. energy: -0.009
local terms energy: -144.196129
where:
bonds (distance) C4'-P energy: -20.919
bonds (distance) P-C4' energy: -22.025
flat angles C4'-P-C4' energy: -29.057
flat angles P-C4'-P energy: -22.849
tors. eta vs tors. theta energy: -49.347
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -526.672826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.672826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.979096 (E_RNA)
where:
Base-Base interactions energy: -388.557
where: short stacking energy: -147.481
Base-Backbone interact. energy: -0.352
local terms energy: -138.570440
where:
bonds (distance) C4'-P energy: -23.713
bonds (distance) P-C4' energy: -26.394
flat angles C4'-P-C4' energy: -28.783
flat angles P-C4'-P energy: -23.699
tors. eta vs tors. theta energy: -35.981
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -491.491058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.491058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.695571 (E_RNA)
where:
Base-Base interactions energy: -374.542
where: short stacking energy: -139.380
Base-Backbone interact. energy: -0.329
local terms energy: -118.166773
where:
bonds (distance) C4'-P energy: -19.080
bonds (distance) P-C4' energy: -20.257
flat angles C4'-P-C4' energy: -25.692
flat angles P-C4'-P energy: -20.784
tors. eta vs tors. theta energy: -32.355
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -513.752095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.752095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.518602 (E_RNA)
where:
Base-Base interactions energy: -382.522
where: short stacking energy: -143.013
Base-Backbone interact. energy: 4.219
local terms energy: -136.215317
where:
bonds (distance) C4'-P energy: -24.741
bonds (distance) P-C4' energy: -23.563
flat angles C4'-P-C4' energy: -34.930
flat angles P-C4'-P energy: -19.823
tors. eta vs tors. theta energy: -33.159
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: 9
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -474.346547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.346547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.009732 (E_RNA)
where:
Base-Base interactions energy: -350.989
where: short stacking energy: -132.313
Base-Backbone interact. energy: 2.507
local terms energy: -127.527530
where:
bonds (distance) C4'-P energy: -29.016
bonds (distance) P-C4' energy: -20.008
flat angles C4'-P-C4' energy: -21.154
flat angles P-C4'-P energy: -21.292
tors. eta vs tors. theta energy: -36.057
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -472.244918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.244918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.105214 (E_RNA)
where:
Base-Base interactions energy: -356.106
where: short stacking energy: -124.769
Base-Backbone interact. energy: -0.106
local terms energy: -116.894126
where:
bonds (distance) C4'-P energy: -16.884
bonds (distance) P-C4' energy: -27.344
flat angles C4'-P-C4' energy: -26.562
flat angles P-C4'-P energy: -13.254
tors. eta vs tors. theta energy: -32.850
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -590.364171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.364171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.853819 (E_RNA)
where:
Base-Base interactions energy: -423.847
where: short stacking energy: -167.960
Base-Backbone interact. energy: -0.290
local terms energy: -166.716548
where:
bonds (distance) C4'-P energy: -30.823
bonds (distance) P-C4' energy: -33.851
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -21.555
tors. eta vs tors. theta energy: -48.237
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: 2, replica: 3
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -578.731656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.731656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.469053 (E_RNA)
where:
Base-Base interactions energy: -424.738
where: short stacking energy: -168.809
Base-Backbone interact. energy: -0.263
local terms energy: -154.468754
where:
bonds (distance) C4'-P energy: -21.399
bonds (distance) P-C4' energy: -26.405
flat angles C4'-P-C4' energy: -31.330
flat angles P-C4'-P energy: -25.088
tors. eta vs tors. theta energy: -50.246
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: 3, replica: 1
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -575.169211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.169211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.663302 (E_RNA)
where:
Base-Base interactions energy: -412.223
where: short stacking energy: -165.185
Base-Backbone interact. energy: -0.131
local terms energy: -163.309662
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -31.506
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -24.590
tors. eta vs tors. theta energy: -50.206
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -562.683996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.683996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.891773 (E_RNA)
where:
Base-Base interactions energy: -408.085
where: short stacking energy: -164.512
Base-Backbone interact. energy: -0.363
local terms energy: -154.442908
where:
bonds (distance) C4'-P energy: -29.969
bonds (distance) P-C4' energy: -25.089
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -22.242
tors. eta vs tors. theta energy: -47.086
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: 2
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -509.002357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.002357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.548036 (E_RNA)
where:
Base-Base interactions energy: -383.779
where: short stacking energy: -144.526
Base-Backbone interact. energy: -0.551
local terms energy: -125.447833
where:
bonds (distance) C4'-P energy: -18.046
bonds (distance) P-C4' energy: -26.979
flat angles C4'-P-C4' energy: -27.093
flat angles P-C4'-P energy: -20.010
tors. eta vs tors. theta energy: -33.320
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -512.053120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.053120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.568499 (E_RNA)
where:
Base-Base interactions energy: -376.697
where: short stacking energy: -147.040
Base-Backbone interact. energy: 0.169
local terms energy: -137.738319
where:
bonds (distance) C4'-P energy: -25.561
bonds (distance) P-C4' energy: -22.192
flat angles C4'-P-C4' energy: -30.664
flat angles P-C4'-P energy: -21.565
tors. eta vs tors. theta energy: -37.756
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -487.837597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.837597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.136501 (E_RNA)
where:
Base-Base interactions energy: -361.275
where: short stacking energy: -130.264
Base-Backbone interact. energy: -0.111
local terms energy: -126.750583
where:
bonds (distance) C4'-P energy: -25.330
bonds (distance) P-C4' energy: -24.093
flat angles C4'-P-C4' energy: -30.482
flat angles P-C4'-P energy: -16.909
tors. eta vs tors. theta energy: -29.936
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: 4
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -472.031611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.031611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.195732 (E_RNA)
where:
Base-Base interactions energy: -342.447
where: short stacking energy: -131.917
Base-Backbone interact. energy: 1.704
local terms energy: -133.453223
where:
bonds (distance) C4'-P energy: -17.615
bonds (distance) P-C4' energy: -26.152
flat angles C4'-P-C4' energy: -30.444
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -37.742
Dist. restrs. and SS energy: 2.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -463.577948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.577948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.067419 (E_RNA)
where:
Base-Base interactions energy: -340.272
where: short stacking energy: -128.663
Base-Backbone interact. energy: -0.546
local terms energy: -125.249456
where:
bonds (distance) C4'-P energy: -20.795
bonds (distance) P-C4' energy: -19.329
flat angles C4'-P-C4' energy: -30.231
flat angles P-C4'-P energy: -21.734
tors. eta vs tors. theta energy: -33.161
Dist. restrs. and SS energy: 2.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -459.309761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.309761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.233427 (E_RNA)
where:
Base-Base interactions energy: -342.501
where: short stacking energy: -122.568
Base-Backbone interact. energy: 0.667
local terms energy: -118.399669
where:
bonds (distance) C4'-P energy: -21.410
bonds (distance) P-C4' energy: -25.835
flat angles C4'-P-C4' energy: -26.474
flat angles P-C4'-P energy: -12.346
tors. eta vs tors. theta energy: -32.334
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -583.415940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.415940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.718396 (E_RNA)
where:
Base-Base interactions energy: -425.489
where: short stacking energy: -163.656
Base-Backbone interact. energy: -0.165
local terms energy: -158.064858
where:
bonds (distance) C4'-P energy: -27.639
bonds (distance) P-C4' energy: -31.396
flat angles C4'-P-C4' energy: -30.092
flat angles P-C4'-P energy: -20.416
tors. eta vs tors. theta energy: -48.522
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -574.177448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.177448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.345179 (E_RNA)
where:
Base-Base interactions energy: -419.887
where: short stacking energy: -169.144
Base-Backbone interact. energy: -0.013
local terms energy: -154.444833
where:
bonds (distance) C4'-P energy: -24.101
bonds (distance) P-C4' energy: -26.120
flat angles C4'-P-C4' energy: -30.697
flat angles P-C4'-P energy: -24.104
tors. eta vs tors. theta energy: -49.422
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -556.273596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.273596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.478218 (E_RNA)
where:
Base-Base interactions energy: -408.503
where: short stacking energy: -155.649
Base-Backbone interact. energy: -0.121
local terms energy: -147.853460
where:
bonds (distance) C4'-P energy: -26.286
bonds (distance) P-C4' energy: -19.675
flat angles C4'-P-C4' energy: -32.161
flat angles P-C4'-P energy: -24.575
tors. eta vs tors. theta energy: -45.156
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -556.265312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.265312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.798412 (E_RNA)
where:
Base-Base interactions energy: -408.775
where: short stacking energy: -157.162
Base-Backbone interact. energy: -0.004
local terms energy: -148.019697
where:
bonds (distance) C4'-P energy: -24.136
bonds (distance) P-C4' energy: -20.593
flat angles C4'-P-C4' energy: -30.800
flat angles P-C4'-P energy: -26.037
tors. eta vs tors. theta energy: -46.455
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: 5
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -524.887536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.887536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.610715 (E_RNA)
where:
Base-Base interactions energy: -382.559
where: short stacking energy: -144.954
Base-Backbone interact. energy: -0.512
local terms energy: -143.483369
where:
bonds (distance) C4'-P energy: -26.686
bonds (distance) P-C4' energy: -26.524
flat angles C4'-P-C4' energy: -30.177
flat angles P-C4'-P energy: -22.144
tors. eta vs tors. theta energy: -37.953
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -526.229655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.229655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.729371 (E_RNA)
where:
Base-Base interactions energy: -387.035
where: short stacking energy: -151.239
Base-Backbone interact. energy: -0.524
local terms energy: -139.170402
where:
bonds (distance) C4'-P energy: -22.521
bonds (distance) P-C4' energy: -25.910
flat angles C4'-P-C4' energy: -33.062
flat angles P-C4'-P energy: -18.527
tors. eta vs tors. theta energy: -39.150
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -475.922752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.922752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.684375 (E_RNA)
where:
Base-Base interactions energy: -346.825
where: short stacking energy: -129.971
Base-Backbone interact. energy: 1.538
local terms energy: -132.397375
where:
bonds (distance) C4'-P energy: -22.115
bonds (distance) P-C4' energy: -26.624
flat angles C4'-P-C4' energy: -22.400
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -39.018
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -468.030274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.030274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.743003 (E_RNA)
where:
Base-Base interactions energy: -349.975
where: short stacking energy: -128.786
Base-Backbone interact. energy: -1.152
local terms energy: -118.616530
where:
bonds (distance) C4'-P energy: -20.385
bonds (distance) P-C4' energy: -25.823
flat angles C4'-P-C4' energy: -22.392
flat angles P-C4'-P energy: -19.022
tors. eta vs tors. theta energy: -30.994
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -462.390170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.390170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.634173 (E_RNA)
where:
Base-Base interactions energy: -346.685
where: short stacking energy: -126.783
Base-Backbone interact. energy: -0.531
local terms energy: -118.418183
where:
bonds (distance) C4'-P energy: -17.445
bonds (distance) P-C4' energy: -26.452
flat angles C4'-P-C4' energy: -23.227
flat angles P-C4'-P energy: -18.490
tors. eta vs tors. theta energy: -32.804
Dist. restrs. and SS energy: 3.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -478.215736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.215736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.602647 (E_RNA)
where:
Base-Base interactions energy: -347.808
where: short stacking energy: -138.150
Base-Backbone interact. energy: 0.805
local terms energy: -132.599801
where:
bonds (distance) C4'-P energy: -17.296
bonds (distance) P-C4' energy: -27.116
flat angles C4'-P-C4' energy: -25.128
flat angles P-C4'-P energy: -26.612
tors. eta vs tors. theta energy: -36.448
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -586.467212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.467212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.704957 (E_RNA)
where:
Base-Base interactions energy: -422.825
where: short stacking energy: -166.617
Base-Backbone interact. energy: -0.001
local terms energy: -163.878483
where:
bonds (distance) C4'-P energy: -30.316
bonds (distance) P-C4' energy: -29.219
flat angles C4'-P-C4' energy: -32.372
flat angles P-C4'-P energy: -22.790
tors. eta vs tors. theta energy: -49.182
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: 3
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -576.686539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.686539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.838821 (E_RNA)
where:
Base-Base interactions energy: -415.392
where: short stacking energy: -158.290
Base-Backbone interact. energy: -0.157
local terms energy: -161.290552
where:
bonds (distance) C4'-P energy: -21.838
bonds (distance) P-C4' energy: -33.293
flat angles C4'-P-C4' energy: -32.792
flat angles P-C4'-P energy: -24.071
tors. eta vs tors. theta energy: -49.297
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: 8
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -562.313170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.313170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.848835 (E_RNA)
where:
Base-Base interactions energy: -405.334
where: short stacking energy: -156.216
Base-Backbone interact. energy: -0.002
local terms energy: -158.138746
where:
bonds (distance) C4'-P energy: -28.072
bonds (distance) P-C4' energy: -27.231
flat angles C4'-P-C4' energy: -29.684
flat angles P-C4'-P energy: -25.260
tors. eta vs tors. theta energy: -47.892
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -564.899271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.899271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.982617 (E_RNA)
where:
Base-Base interactions energy: -410.717
where: short stacking energy: -160.737
Base-Backbone interact. energy: -0.001
local terms energy: -154.265122
where:
bonds (distance) C4'-P energy: -27.336
bonds (distance) P-C4' energy: -29.766
flat angles C4'-P-C4' energy: -30.499
flat angles P-C4'-P energy: -21.602
tors. eta vs tors. theta energy: -45.062
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: 5, replica: 5
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -520.911559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.911559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.333571 (E_RNA)
where:
Base-Base interactions energy: -383.448
where: short stacking energy: -145.097
Base-Backbone interact. energy: -0.655
local terms energy: -137.514061
where:
bonds (distance) C4'-P energy: -21.699
bonds (distance) P-C4' energy: -24.241
flat angles C4'-P-C4' energy: -31.554
flat angles P-C4'-P energy: -25.445
tors. eta vs tors. theta energy: -34.574
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -512.233348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.233348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.742704 (E_RNA)
where:
Base-Base interactions energy: -385.154
where: short stacking energy: -149.162
Base-Backbone interact. energy: 3.020
local terms energy: -130.662594
where:
bonds (distance) C4'-P energy: -19.563
bonds (distance) P-C4' energy: -32.637
flat angles C4'-P-C4' energy: -28.464
flat angles P-C4'-P energy: -15.127
tors. eta vs tors. theta energy: -34.871
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -492.826436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.826436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.658691 (E_RNA)
where:
Base-Base interactions energy: -369.493
where: short stacking energy: -139.004
Base-Backbone interact. energy: -0.150
local terms energy: -127.015406
where:
bonds (distance) C4'-P energy: -25.911
bonds (distance) P-C4' energy: -25.189
flat angles C4'-P-C4' energy: -27.212
flat angles P-C4'-P energy: -15.310
tors. eta vs tors. theta energy: -33.394
Dist. restrs. and SS energy: 3.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -491.582864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.582864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.366614 (E_RNA)
where:
Base-Base interactions energy: -358.677
where: short stacking energy: -123.837
Base-Backbone interact. energy: -0.288
local terms energy: -133.401709
where:
bonds (distance) C4'-P energy: -25.256
bonds (distance) P-C4' energy: -31.366
flat angles C4'-P-C4' energy: -28.942
flat angles P-C4'-P energy: -14.011
tors. eta vs tors. theta energy: -33.826
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -479.310051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.310051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.151488 (E_RNA)
where:
Base-Base interactions energy: -349.117
where: short stacking energy: -135.204
Base-Backbone interact. energy: 0.628
local terms energy: -132.729788
where:
bonds (distance) C4'-P energy: -20.174
bonds (distance) P-C4' energy: -28.096
flat angles C4'-P-C4' energy: -27.612
flat angles P-C4'-P energy: -19.863
tors. eta vs tors. theta energy: -36.984
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -449.335564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.335564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.793610 (E_RNA)
where:
Base-Base interactions energy: -323.405
where: short stacking energy: -116.402
Base-Backbone interact. energy: -1.262
local terms energy: -129.125825
where:
bonds (distance) C4'-P energy: -23.234
bonds (distance) P-C4' energy: -23.506
flat angles C4'-P-C4' energy: -33.365
flat angles P-C4'-P energy: -20.702
tors. eta vs tors. theta energy: -28.319
Dist. restrs. and SS energy: 4.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -592.183535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.183535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.535392 (E_RNA)
where:
Base-Base interactions energy: -420.074
where: short stacking energy: -163.189
Base-Backbone interact. energy: -0.041
local terms energy: -172.420302
where:
bonds (distance) C4'-P energy: -30.297
bonds (distance) P-C4' energy: -31.542
flat angles C4'-P-C4' energy: -32.412
flat angles P-C4'-P energy: -26.038
tors. eta vs tors. theta energy: -52.132
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -578.428873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.428873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.110157 (E_RNA)
where:
Base-Base interactions energy: -419.546
where: short stacking energy: -167.379
Base-Backbone interact. energy: -0.001
local terms energy: -159.563020
where:
bonds (distance) C4'-P energy: -27.862
bonds (distance) P-C4' energy: -27.728
flat angles C4'-P-C4' energy: -31.105
flat angles P-C4'-P energy: -23.619
tors. eta vs tors. theta energy: -49.250
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -565.826010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.826010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.916679 (E_RNA)
where:
Base-Base interactions energy: -411.656
where: short stacking energy: -162.600
Base-Backbone interact. energy: -0.284
local terms energy: -153.976482
where:
bonds (distance) C4'-P energy: -22.299
bonds (distance) P-C4' energy: -31.287
flat angles C4'-P-C4' energy: -29.173
flat angles P-C4'-P energy: -22.942
tors. eta vs tors. theta energy: -48.277
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: 4, replica: 8
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -547.232653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.232653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.799212 (E_RNA)
where:
Base-Base interactions energy: -404.603
where: short stacking energy: -155.610
Base-Backbone interact. energy: -0.170
local terms energy: -143.708376
where:
bonds (distance) C4'-P energy: -25.630
bonds (distance) P-C4' energy: -26.932
flat angles C4'-P-C4' energy: -27.470
flat angles P-C4'-P energy: -20.453
tors. eta vs tors. theta energy: -43.223
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -527.933511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.933511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.217302 (E_RNA)
where:
Base-Base interactions energy: -384.249
where: short stacking energy: -146.312
Base-Backbone interact. energy: 2.543
local terms energy: -146.511379
where:
bonds (distance) C4'-P energy: -31.410
bonds (distance) P-C4' energy: -28.733
flat angles C4'-P-C4' energy: -31.527
flat angles P-C4'-P energy: -16.573
tors. eta vs tors. theta energy: -38.269
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: 6, replica: 5
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -515.962435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.962435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.468312 (E_RNA)
where:
Base-Base interactions energy: -370.293
where: short stacking energy: -140.066
Base-Backbone interact. energy: -0.108
local terms energy: -146.066769
where:
bonds (distance) C4'-P energy: -27.079
bonds (distance) P-C4' energy: -31.041
flat angles C4'-P-C4' energy: -30.511
flat angles P-C4'-P energy: -18.603
tors. eta vs tors. theta energy: -38.833
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: 7, replica: 10
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -497.622659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.622659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.347130 (E_RNA)
where:
Base-Base interactions energy: -368.456
where: short stacking energy: -136.858
Base-Backbone interact. energy: -1.065
local terms energy: -129.826169
where:
bonds (distance) C4'-P energy: -21.030
bonds (distance) P-C4' energy: -24.033
flat angles C4'-P-C4' energy: -32.057
flat angles P-C4'-P energy: -18.632
tors. eta vs tors. theta energy: -34.075
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -485.371155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.371155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.838835 (E_RNA)
where:
Base-Base interactions energy: -355.754
where: short stacking energy: -133.622
Base-Backbone interact. energy: -0.930
local terms energy: -129.154977
where:
bonds (distance) C4'-P energy: -17.302
bonds (distance) P-C4' energy: -27.563
flat angles C4'-P-C4' energy: -31.367
flat angles P-C4'-P energy: -20.723
tors. eta vs tors. theta energy: -32.200
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -462.601782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.601782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.503018 (E_RNA)
where:
Base-Base interactions energy: -354.542
where: short stacking energy: -137.728
Base-Backbone interact. energy: 1.110
local terms energy: -113.134863
where:
bonds (distance) C4'-P energy: -12.210
bonds (distance) P-C4' energy: -21.079
flat angles C4'-P-C4' energy: -26.684
flat angles P-C4'-P energy: -20.042
tors. eta vs tors. theta energy: -33.119
Dist. restrs. and SS energy: 2.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -448.068704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.068704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.982550 (E_RNA)
where:
Base-Base interactions energy: -329.876
where: short stacking energy: -114.035
Base-Backbone interact. energy: -0.830
local terms energy: -118.276695
where:
bonds (distance) C4'-P energy: -20.249
bonds (distance) P-C4' energy: -26.543
flat angles C4'-P-C4' energy: -25.819
flat angles P-C4'-P energy: -19.298
tors. eta vs tors. theta energy: -26.368
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -590.134253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.134253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.311765 (E_RNA)
where:
Base-Base interactions energy: -420.949
where: short stacking energy: -168.479
Base-Backbone interact. energy: -0.001
local terms energy: -169.361850
where:
bonds (distance) C4'-P energy: -31.245
bonds (distance) P-C4' energy: -27.031
flat angles C4'-P-C4' energy: -32.799
flat angles P-C4'-P energy: -28.421
tors. eta vs tors. theta energy: -49.865
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: 1
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -580.078094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.078094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.386437 (E_RNA)
where:
Base-Base interactions energy: -418.241
where: short stacking energy: -165.670
Base-Backbone interact. energy: -0.000
local terms energy: -162.145443
where:
bonds (distance) C4'-P energy: -31.037
bonds (distance) P-C4' energy: -30.245
flat angles C4'-P-C4' energy: -26.937
flat angles P-C4'-P energy: -24.386
tors. eta vs tors. theta energy: -49.541
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: 3
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -566.359819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.359819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.720266 (E_RNA)
where:
Base-Base interactions energy: -413.945
where: short stacking energy: -166.390
Base-Backbone interact. energy: -0.013
local terms energy: -152.762192
where:
bonds (distance) C4'-P energy: -25.789
bonds (distance) P-C4' energy: -25.102
flat angles C4'-P-C4' energy: -28.829
flat angles P-C4'-P energy: -23.011
tors. eta vs tors. theta energy: -50.032
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -541.222724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.222724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.494224 (E_RNA)
where:
Base-Base interactions energy: -398.705
where: short stacking energy: -152.706
Base-Backbone interact. energy: 1.060
local terms energy: -145.156990
where:
bonds (distance) C4'-P energy: -32.953
bonds (distance) P-C4' energy: -24.717
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -16.647
tors. eta vs tors. theta energy: -38.482
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -547.644476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.644476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.744237 (E_RNA)
where:
Base-Base interactions energy: -400.357
where: short stacking energy: -156.295
Base-Backbone interact. energy: -0.021
local terms energy: -148.342600
where:
bonds (distance) C4'-P energy: -23.896
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -27.909
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -45.280
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -508.394968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.394968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.917656 (E_RNA)
where:
Base-Base interactions energy: -371.059
where: short stacking energy: -141.840
Base-Backbone interact. energy: -1.512
local terms energy: -136.346411
where:
bonds (distance) C4'-P energy: -26.185
bonds (distance) P-C4' energy: -23.758
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -20.088
tors. eta vs tors. theta energy: -35.848
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: 10
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -493.222999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.222999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.103993 (E_RNA)
where:
Base-Base interactions energy: -379.233
where: short stacking energy: -146.627
Base-Backbone interact. energy: 1.894
local terms energy: -116.764813
where:
bonds (distance) C4'-P energy: -12.942
bonds (distance) P-C4' energy: -20.480
flat angles C4'-P-C4' energy: -27.721
flat angles P-C4'-P energy: -20.467
tors. eta vs tors. theta energy: -35.155
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -478.169803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.169803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.493163 (E_RNA)
where:
Base-Base interactions energy: -356.345
where: short stacking energy: -128.833
Base-Backbone interact. energy: -1.556
local terms energy: -120.591667
where:
bonds (distance) C4'-P energy: -19.297
bonds (distance) P-C4' energy: -20.829
flat angles C4'-P-C4' energy: -29.539
flat angles P-C4'-P energy: -19.727
tors. eta vs tors. theta energy: -31.200
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: 9, replica: 4
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -474.778555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.778555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.487531 (E_RNA)
where:
Base-Base interactions energy: -350.689
where: short stacking energy: -129.975
Base-Backbone interact. energy: 2.371
local terms energy: -129.169483
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -27.642
flat angles C4'-P-C4' energy: -25.666
flat angles P-C4'-P energy: -16.889
tors. eta vs tors. theta energy: -35.355
Dist. restrs. and SS energy: 2.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -443.760402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.760402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.859017 (E_RNA)
where:
Base-Base interactions energy: -333.138
where: short stacking energy: -126.081
Base-Backbone interact. energy: -0.403
local terms energy: -112.317575
where:
bonds (distance) C4'-P energy: -18.931
bonds (distance) P-C4' energy: -23.384
flat angles C4'-P-C4' energy: -26.762
flat angles P-C4'-P energy: -12.026
tors. eta vs tors. theta energy: -31.214
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -585.201412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.201412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.500718 (E_RNA)
where:
Base-Base interactions energy: -423.879
where: short stacking energy: -166.343
Base-Backbone interact. energy: -0.166
local terms energy: -161.456425
where:
bonds (distance) C4'-P energy: -28.920
bonds (distance) P-C4' energy: -25.384
flat angles C4'-P-C4' energy: -34.183
flat angles P-C4'-P energy: -24.433
tors. eta vs tors. theta energy: -48.537
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -581.636406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.636406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.973994 (E_RNA)
where:
Base-Base interactions energy: -418.961
where: short stacking energy: -170.983
Base-Backbone interact. energy: -0.001
local terms energy: -163.012068
where:
bonds (distance) C4'-P energy: -26.926
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -33.694
flat angles P-C4'-P energy: -25.513
tors. eta vs tors. theta energy: -49.055
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: 3
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -569.694945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.694945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.709532 (E_RNA)
where:
Base-Base interactions energy: -412.591
where: short stacking energy: -163.307
Base-Backbone interact. energy: -0.460
local terms energy: -156.658657
where:
bonds (distance) C4'-P energy: -26.346
bonds (distance) P-C4' energy: -29.577
flat angles C4'-P-C4' energy: -30.571
flat angles P-C4'-P energy: -20.273
tors. eta vs tors. theta energy: -49.892
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -538.763663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.763663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.513728 (E_RNA)
where:
Base-Base interactions energy: -397.551
where: short stacking energy: -154.140
Base-Backbone interact. energy: -1.144
local terms energy: -140.819018
where:
bonds (distance) C4'-P energy: -25.798
bonds (distance) P-C4' energy: -25.726
flat angles C4'-P-C4' energy: -34.556
flat angles P-C4'-P energy: -17.728
tors. eta vs tors. theta energy: -37.011
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: 8
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -567.896330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.896330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.913165 (E_RNA)
where:
Base-Base interactions energy: -406.708
where: short stacking energy: -157.359
Base-Backbone interact. energy: -0.328
local terms energy: -160.877346
where:
bonds (distance) C4'-P energy: -27.650
bonds (distance) P-C4' energy: -30.934
flat angles C4'-P-C4' energy: -31.167
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -48.103
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -512.941123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.941123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.445289 (E_RNA)
where:
Base-Base interactions energy: -380.247
where: short stacking energy: -142.097
Base-Backbone interact. energy: -0.111
local terms energy: -133.087002
where:
bonds (distance) C4'-P energy: -21.675
bonds (distance) P-C4' energy: -28.516
flat angles C4'-P-C4' energy: -28.116
flat angles P-C4'-P energy: -21.061
tors. eta vs tors. theta energy: -33.719
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -481.358774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.358774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.655722 (E_RNA)
where:
Base-Base interactions energy: -356.774
where: short stacking energy: -133.094
Base-Backbone interact. energy: -0.696
local terms energy: -125.185913
where:
bonds (distance) C4'-P energy: -25.133
bonds (distance) P-C4' energy: -26.921
flat angles C4'-P-C4' energy: -19.897
flat angles P-C4'-P energy: -20.568
tors. eta vs tors. theta energy: -32.667
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -489.285969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.285969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.151620 (E_RNA)
where:
Base-Base interactions energy: -347.821
where: short stacking energy: -124.875
Base-Backbone interact. energy: 1.126
local terms energy: -143.456206
where:
bonds (distance) C4'-P energy: -25.431
bonds (distance) P-C4' energy: -30.129
flat angles C4'-P-C4' energy: -29.343
flat angles P-C4'-P energy: -23.905
tors. eta vs tors. theta energy: -34.648
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -470.017142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.017142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.823599 (E_RNA)
where:
Base-Base interactions energy: -354.358
where: short stacking energy: -136.848
Base-Backbone interact. energy: -0.217
local terms energy: -118.248376
where:
bonds (distance) C4'-P energy: -17.169
bonds (distance) P-C4' energy: -26.055
flat angles C4'-P-C4' energy: -23.594
flat angles P-C4'-P energy: -16.712
tors. eta vs tors. theta energy: -34.718
Dist. restrs. and SS energy: 2.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -460.565153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.565153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.601077 (E_RNA)
where:
Base-Base interactions energy: -347.205
where: short stacking energy: -128.751
Base-Backbone interact. energy: 0.485
local terms energy: -115.880666
where:
bonds (distance) C4'-P energy: -11.278
bonds (distance) P-C4' energy: -23.888
flat angles C4'-P-C4' energy: -31.154
flat angles P-C4'-P energy: -17.123
tors. eta vs tors. theta energy: -32.437
Dist. restrs. and SS energy: 2.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -589.332756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.332756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.427890 (E_RNA)
where:
Base-Base interactions energy: -426.443
where: short stacking energy: -167.099
Base-Backbone interact. energy: -0.001
local terms energy: -162.983672
where:
bonds (distance) C4'-P energy: -25.767
bonds (distance) P-C4' energy: -31.932
flat angles C4'-P-C4' energy: -31.405
flat angles P-C4'-P energy: -26.482
tors. eta vs tors. theta energy: -47.398
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: 1
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -579.852888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.852888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.940469 (E_RNA)
where:
Base-Base interactions energy: -416.229
where: short stacking energy: -170.411
Base-Backbone interact. energy: -0.048
local terms energy: -163.663585
where:
bonds (distance) C4'-P energy: -25.775
bonds (distance) P-C4' energy: -29.895
flat angles C4'-P-C4' energy: -31.224
flat angles P-C4'-P energy: -24.233
tors. eta vs tors. theta energy: -52.537
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -570.915280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.915280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.051167 (E_RNA)
where:
Base-Base interactions energy: -423.592
where: short stacking energy: -168.117
Base-Backbone interact. energy: -0.009
local terms energy: -147.450153
where:
bonds (distance) C4'-P energy: -20.545
bonds (distance) P-C4' energy: -28.433
flat angles C4'-P-C4' energy: -26.247
flat angles P-C4'-P energy: -23.082
tors. eta vs tors. theta energy: -49.143
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -566.858942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.858942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.994796 (E_RNA)
where:
Base-Base interactions energy: -413.651
where: short stacking energy: -162.569
Base-Backbone interact. energy: -0.037
local terms energy: -153.841837
where:
bonds (distance) C4'-P energy: -27.444
bonds (distance) P-C4' energy: -19.675
flat angles C4'-P-C4' energy: -33.532
flat angles P-C4'-P energy: -24.939
tors. eta vs tors. theta energy: -48.252
Dist. restrs. and SS energy: 0.136 (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: 239
Temperature: 1.100000
Total energy: -527.454485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.454485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.532090 (E_RNA)
where:
Base-Base interactions energy: -382.088
where: short stacking energy: -146.837
Base-Backbone interact. energy: -0.332
local terms energy: -146.111806
where:
bonds (distance) C4'-P energy: -23.349
bonds (distance) P-C4' energy: -29.871
flat angles C4'-P-C4' energy: -29.835
flat angles P-C4'-P energy: -22.542
tors. eta vs tors. theta energy: -40.515
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: 6
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -485.207113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.207113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.188616 (E_RNA)
where:
Base-Base interactions energy: -350.447
where: short stacking energy: -131.902
Base-Backbone interact. energy: 0.806
local terms energy: -140.483741
where:
bonds (distance) C4'-P energy: -24.227
bonds (distance) P-C4' energy: -27.335
flat angles C4'-P-C4' energy: -29.590
flat angles P-C4'-P energy: -23.925
tors. eta vs tors. theta energy: -35.407
Dist. restrs. and SS energy: 3.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -488.365172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.365172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.919769 (E_RNA)
where:
Base-Base interactions energy: -366.932
where: short stacking energy: -133.524
Base-Backbone interact. energy: -0.426
local terms energy: -123.562609
where:
bonds (distance) C4'-P energy: -22.713
bonds (distance) P-C4' energy: -27.110
flat angles C4'-P-C4' energy: -24.599
flat angles P-C4'-P energy: -15.883
tors. eta vs tors. theta energy: -33.257
Dist. restrs. and SS energy: 2.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -495.171601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.171601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.703833 (E_RNA)
where:
Base-Base interactions energy: -360.481
where: short stacking energy: -137.872
Base-Backbone interact. energy: -1.090
local terms energy: -134.133108
where:
bonds (distance) C4'-P energy: -22.352
bonds (distance) P-C4' energy: -24.915
flat angles C4'-P-C4' energy: -32.120
flat angles P-C4'-P energy: -19.769
tors. eta vs tors. theta energy: -34.977
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: 9, replica: 9
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -458.682853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.682853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.337868 (E_RNA)
where:
Base-Base interactions energy: -350.780
where: short stacking energy: -132.666
Base-Backbone interact. energy: 5.724
local terms energy: -114.281915
where:
bonds (distance) C4'-P energy: -13.127
bonds (distance) P-C4' energy: -23.898
flat angles C4'-P-C4' energy: -29.563
flat angles P-C4'-P energy: -16.333
tors. eta vs tors. theta energy: -31.361
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -458.728238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.728238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.043656 (E_RNA)
where:
Base-Base interactions energy: -344.339
where: short stacking energy: -129.249
Base-Backbone interact. energy: -0.603
local terms energy: -115.101488
where:
bonds (distance) C4'-P energy: -21.041
bonds (distance) P-C4' energy: -16.570
flat angles C4'-P-C4' energy: -26.848
flat angles P-C4'-P energy: -15.707
tors. eta vs tors. theta energy: -34.936
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -590.898456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.898456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.221076 (E_RNA)
where:
Base-Base interactions energy: -428.502
where: short stacking energy: -172.572
Base-Backbone interact. energy: -0.019
local terms energy: -162.700373
where:
bonds (distance) C4'-P energy: -27.502
bonds (distance) P-C4' energy: -30.945
flat angles C4'-P-C4' energy: -32.814
flat angles P-C4'-P energy: -23.859
tors. eta vs tors. theta energy: -47.579
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -568.855113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.855113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.116479 (E_RNA)
where:
Base-Base interactions energy: -416.710
where: short stacking energy: -163.844
Base-Backbone interact. energy: -0.042
local terms energy: -152.364452
where:
bonds (distance) C4'-P energy: -25.828
bonds (distance) P-C4' energy: -25.506
flat angles C4'-P-C4' energy: -30.120
flat angles P-C4'-P energy: -23.710
tors. eta vs tors. theta energy: -47.200
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -568.645525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.645525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.205660 (E_RNA)
where:
Base-Base interactions energy: -419.137
where: short stacking energy: -163.070
Base-Backbone interact. energy: -0.106
local terms energy: -149.963089
where:
bonds (distance) C4'-P energy: -24.844
bonds (distance) P-C4' energy: -23.288
flat angles C4'-P-C4' energy: -31.636
flat angles P-C4'-P energy: -21.976
tors. eta vs tors. theta energy: -48.219
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -554.467690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.467690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.811410 (E_RNA)
where:
Base-Base interactions energy: -410.219
where: short stacking energy: -164.914
Base-Backbone interact. energy: -0.108
local terms energy: -144.484232
where:
bonds (distance) C4'-P energy: -18.143
bonds (distance) P-C4' energy: -27.532
flat angles C4'-P-C4' energy: -30.166
flat angles P-C4'-P energy: -22.070
tors. eta vs tors. theta energy: -46.573
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: 6
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -511.154126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.154126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.406851 (E_RNA)
where:
Base-Base interactions energy: -374.444
where: short stacking energy: -138.606
Base-Backbone interact. energy: 2.411
local terms energy: -139.374246
where:
bonds (distance) C4'-P energy: -21.453
bonds (distance) P-C4' energy: -28.075
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -16.833
tors. eta vs tors. theta energy: -42.219
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: 2
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -510.986969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.986969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.685170 (E_RNA)
where:
Base-Base interactions energy: -383.337
where: short stacking energy: -143.706
Base-Backbone interact. energy: -1.274
local terms energy: -127.074962
where:
bonds (distance) C4'-P energy: -19.682
bonds (distance) P-C4' energy: -28.072
flat angles C4'-P-C4' energy: -24.654
flat angles P-C4'-P energy: -22.042
tors. eta vs tors. theta energy: -32.625
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -503.447915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.447915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.880959 (E_RNA)
where:
Base-Base interactions energy: -374.939
where: short stacking energy: -146.769
Base-Backbone interact. energy: -0.319
local terms energy: -128.622976
where:
bonds (distance) C4'-P energy: -24.518
bonds (distance) P-C4' energy: -15.818
flat angles C4'-P-C4' energy: -30.495
flat angles P-C4'-P energy: -22.075
tors. eta vs tors. theta energy: -35.716
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: 8, replica: 5
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -497.380213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.380213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.584629 (E_RNA)
where:
Base-Base interactions energy: -368.991
where: short stacking energy: -141.615
Base-Backbone interact. energy: 5.664
local terms energy: -135.257334
where:
bonds (distance) C4'-P energy: -18.285
bonds (distance) P-C4' energy: -26.513
flat angles C4'-P-C4' energy: -32.702
flat angles P-C4'-P energy: -20.542
tors. eta vs tors. theta energy: -37.215
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -474.695564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.695564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.781735 (E_RNA)
where:
Base-Base interactions energy: -348.538
where: short stacking energy: -126.691
Base-Backbone interact. energy: 0.931
local terms energy: -128.174147
where:
bonds (distance) C4'-P energy: -21.969
bonds (distance) P-C4' energy: -22.403
flat angles C4'-P-C4' energy: -27.274
flat angles P-C4'-P energy: -21.931
tors. eta vs tors. theta energy: -34.598
Dist. restrs. and SS energy: 1.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -467.691111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.691111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.002440 (E_RNA)
where:
Base-Base interactions energy: -345.625
where: short stacking energy: -126.159
Base-Backbone interact. energy: 0.468
local terms energy: -123.844644
where:
bonds (distance) C4'-P energy: -32.548
bonds (distance) P-C4' energy: -16.678
flat angles C4'-P-C4' energy: -25.054
flat angles P-C4'-P energy: -19.507
tors. eta vs tors. theta energy: -30.057
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -580.005351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.005351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.382707 (E_RNA)
where:
Base-Base interactions energy: -420.295
where: short stacking energy: -167.623
Base-Backbone interact. energy: -0.113
local terms energy: -159.974903
where:
bonds (distance) C4'-P energy: -29.003
bonds (distance) P-C4' energy: -28.139
flat angles C4'-P-C4' energy: -32.289
flat angles P-C4'-P energy: -21.311
tors. eta vs tors. theta energy: -49.233
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -576.117700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.117700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.155643 (E_RNA)
where:
Base-Base interactions energy: -410.698
where: short stacking energy: -158.683
Base-Backbone interact. energy: -0.447
local terms energy: -165.010765
where:
bonds (distance) C4'-P energy: -24.745
bonds (distance) P-C4' energy: -27.763
flat angles C4'-P-C4' energy: -33.728
flat angles P-C4'-P energy: -28.346
tors. eta vs tors. theta energy: -50.429
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: 8
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -561.658460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.658460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.031511 (E_RNA)
where:
Base-Base interactions energy: -413.889
where: short stacking energy: -163.695
Base-Backbone interact. energy: -0.006
local terms energy: -150.897307
where:
bonds (distance) C4'-P energy: -21.635
bonds (distance) P-C4' energy: -28.609
flat angles C4'-P-C4' energy: -34.897
flat angles P-C4'-P energy: -21.618
tors. eta vs tors. theta energy: -44.137
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.761 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -556.160980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.160980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.306461 (E_RNA)
where:
Base-Base interactions energy: -399.327
where: short stacking energy: -153.826
Base-Backbone interact. energy: -0.042
local terms energy: -156.937732
where:
bonds (distance) C4'-P energy: -31.140
bonds (distance) P-C4' energy: -22.473
flat angles C4'-P-C4' energy: -29.168
flat angles P-C4'-P energy: -25.254
tors. eta vs tors. theta energy: -48.904
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: 6
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -500.354440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.354440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.766053 (E_RNA)
where:
Base-Base interactions energy: -369.715
where: short stacking energy: -137.054
Base-Backbone interact. energy: 1.356
local terms energy: -133.216149
where:
bonds (distance) C4'-P energy: -22.541
bonds (distance) P-C4' energy: -22.561
flat angles C4'-P-C4' energy: -27.739
flat angles P-C4'-P energy: -19.474
tors. eta vs tors. theta energy: -40.902
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -504.428801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.428801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.652345 (E_RNA)
where:
Base-Base interactions energy: -372.923
where: short stacking energy: -147.174
Base-Backbone interact. energy: -0.325
local terms energy: -133.404388
where:
bonds (distance) C4'-P energy: -17.366
bonds (distance) P-C4' energy: -29.394
flat angles C4'-P-C4' energy: -33.277
flat angles P-C4'-P energy: -17.412
tors. eta vs tors. theta energy: -35.955
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: 7, replica: 10
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -510.136642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.136642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.654225 (E_RNA)
where:
Base-Base interactions energy: -384.237
where: short stacking energy: -144.048
Base-Backbone interact. energy: -0.641
local terms energy: -125.775646
where:
bonds (distance) C4'-P energy: -22.310
bonds (distance) P-C4' energy: -22.290
flat angles C4'-P-C4' energy: -31.747
flat angles P-C4'-P energy: -15.364
tors. eta vs tors. theta energy: -34.065
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -486.865347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.865347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.481485 (E_RNA)
where:
Base-Base interactions energy: -355.906
where: short stacking energy: -129.756
Base-Backbone interact. energy: -0.459
local terms energy: -133.116371
where:
bonds (distance) C4'-P energy: -30.315
bonds (distance) P-C4' energy: -18.701
flat angles C4'-P-C4' energy: -28.922
flat angles P-C4'-P energy: -17.657
tors. eta vs tors. theta energy: -37.521
Dist. restrs. and SS energy: 2.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -493.877137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.877137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.457286 (E_RNA)
where:
Base-Base interactions energy: -353.605
where: short stacking energy: -132.266
Base-Backbone interact. energy: 0.862
local terms energy: -141.714507
where:
bonds (distance) C4'-P energy: -24.450
bonds (distance) P-C4' energy: -32.367
flat angles C4'-P-C4' energy: -28.702
flat angles P-C4'-P energy: -19.330
tors. eta vs tors. theta energy: -36.866
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: 9
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -477.259700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.259700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.758735 (E_RNA)
where:
Base-Base interactions energy: -364.285
where: short stacking energy: -131.740
Base-Backbone interact. energy: 2.067
local terms energy: -115.540636
where:
bonds (distance) C4'-P energy: -15.736
bonds (distance) P-C4' energy: -24.982
flat angles C4'-P-C4' energy: -27.986
flat angles P-C4'-P energy: -13.321
tors. eta vs tors. theta energy: -33.516
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -588.555424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.555424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.754582 (E_RNA)
where:
Base-Base interactions energy: -427.623
where: short stacking energy: -171.010
Base-Backbone interact. energy: -0.001
local terms energy: -161.130277
where:
bonds (distance) C4'-P energy: -30.314
bonds (distance) P-C4' energy: -23.901
flat angles C4'-P-C4' energy: -32.378
flat angles P-C4'-P energy: -23.364
tors. eta vs tors. theta energy: -51.174
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -571.427427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.427427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.123773 (E_RNA)
where:
Base-Base interactions energy: -413.333
where: short stacking energy: -163.943
Base-Backbone interact. energy: -0.245
local terms energy: -158.545347
where:
bonds (distance) C4'-P energy: -27.581
bonds (distance) P-C4' energy: -30.277
flat angles C4'-P-C4' energy: -31.152
flat angles P-C4'-P energy: -21.800
tors. eta vs tors. theta energy: -47.735
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -564.297458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.297458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.912570 (E_RNA)
where:
Base-Base interactions energy: -402.021
where: short stacking energy: -157.127
Base-Backbone interact. energy: -0.001
local terms energy: -162.890740
where:
bonds (distance) C4'-P energy: -28.680
bonds (distance) P-C4' energy: -30.012
flat angles C4'-P-C4' energy: -31.523
flat angles P-C4'-P energy: -22.730
tors. eta vs tors. theta energy: -49.946
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -546.655562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.655562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.824364 (E_RNA)
where:
Base-Base interactions energy: -389.230
where: short stacking energy: -153.669
Base-Backbone interact. energy: -0.002
local terms energy: -158.454655
where:
bonds (distance) C4'-P energy: -29.448
bonds (distance) P-C4' energy: -30.784
flat angles C4'-P-C4' energy: -29.482
flat angles P-C4'-P energy: -23.309
tors. eta vs tors. theta energy: -45.432
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -526.617136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.617136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.588594 (E_RNA)
where:
Base-Base interactions energy: -389.093
where: short stacking energy: -147.107
Base-Backbone interact. energy: -0.756
local terms energy: -137.739642
where:
bonds (distance) C4'-P energy: -18.012
bonds (distance) P-C4' energy: -29.909
flat angles C4'-P-C4' energy: -28.489
flat angles P-C4'-P energy: -23.667
tors. eta vs tors. theta energy: -37.662
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -480.624311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.624311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.740110 (E_RNA)
where:
Base-Base interactions energy: -353.201
where: short stacking energy: -134.046
Base-Backbone interact. energy: -0.285
local terms energy: -131.584888
where:
bonds (distance) C4'-P energy: -25.977
bonds (distance) P-C4' energy: -25.101
flat angles C4'-P-C4' energy: -31.338
flat angles P-C4'-P energy: -18.801
tors. eta vs tors. theta energy: -30.368
Dist. restrs. and SS energy: 4.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -499.370330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.370330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.318418 (E_RNA)
where:
Base-Base interactions energy: -373.064
where: short stacking energy: -140.603
Base-Backbone interact. energy: -0.492
local terms energy: -126.762332
where:
bonds (distance) C4'-P energy: -26.150
bonds (distance) P-C4' energy: -29.516
flat angles C4'-P-C4' energy: -22.216
flat angles P-C4'-P energy: -15.411
tors. eta vs tors. theta energy: -33.470
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: 8, replica: 4
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -469.582273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.582273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.475338 (E_RNA)
where:
Base-Base interactions energy: -334.628
where: short stacking energy: -124.033
Base-Backbone interact. energy: 1.383
local terms energy: -139.230617
where:
bonds (distance) C4'-P energy: -22.295
bonds (distance) P-C4' energy: -25.204
flat angles C4'-P-C4' energy: -32.996
flat angles P-C4'-P energy: -20.664
tors. eta vs tors. theta energy: -38.072
Dist. restrs. and SS energy: 2.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -484.155296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.155296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.450733 (E_RNA)
where:
Base-Base interactions energy: -357.918
where: short stacking energy: -136.263
Base-Backbone interact. energy: 3.864
local terms energy: -130.397105
where:
bonds (distance) C4'-P energy: -18.913
bonds (distance) P-C4' energy: -23.564
flat angles C4'-P-C4' energy: -29.905
flat angles P-C4'-P energy: -21.034
tors. eta vs tors. theta energy: -36.981
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: 10, replica: 9
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -470.620786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.620786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.650540 (E_RNA)
where:
Base-Base interactions energy: -347.142
where: short stacking energy: -133.826
Base-Backbone interact. energy: 3.595
local terms energy: -132.103641
where:
bonds (distance) C4'-P energy: -23.010
bonds (distance) P-C4' energy: -23.635
flat angles C4'-P-C4' energy: -32.862
flat angles P-C4'-P energy: -18.297
tors. eta vs tors. theta energy: -34.300
Dist. restrs. and SS energy: 5.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -591.394564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.394564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.519605 (E_RNA)
where:
Base-Base interactions energy: -418.111
where: short stacking energy: -172.595
Base-Backbone interact. energy: -0.242
local terms energy: -173.166246
where:
bonds (distance) C4'-P energy: -29.802
bonds (distance) P-C4' energy: -31.143
flat angles C4'-P-C4' energy: -35.525
flat angles P-C4'-P energy: -24.973
tors. eta vs tors. theta energy: -51.723
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: 2, replica: 1
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -572.612073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.612073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.953315 (E_RNA)
where:
Base-Base interactions energy: -414.116
where: short stacking energy: -166.743
Base-Backbone interact. energy: -0.007
local terms energy: -158.829811
where:
bonds (distance) C4'-P energy: -31.106
bonds (distance) P-C4' energy: -25.412
flat angles C4'-P-C4' energy: -34.510
flat angles P-C4'-P energy: -19.139
tors. eta vs tors. theta energy: -48.663
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -558.518706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.518706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.799455 (E_RNA)
where:
Base-Base interactions energy: -403.715
where: short stacking energy: -160.881
Base-Backbone interact. energy: -0.020
local terms energy: -155.063736
where:
bonds (distance) C4'-P energy: -30.910
bonds (distance) P-C4' energy: -27.603
flat angles C4'-P-C4' energy: -32.059
flat angles P-C4'-P energy: -17.535
tors. eta vs tors. theta energy: -46.957
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: 8
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -553.666092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.666092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.766869 (E_RNA)
where:
Base-Base interactions energy: -402.899
where: short stacking energy: -155.517
Base-Backbone interact. energy: -0.124
local terms energy: -154.352942
where:
bonds (distance) C4'-P energy: -27.651
bonds (distance) P-C4' energy: -28.034
flat angles C4'-P-C4' energy: -31.086
flat angles P-C4'-P energy: -22.685
tors. eta vs tors. theta energy: -44.897
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.610 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -537.165386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.165386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.026001 (E_RNA)
where:
Base-Base interactions energy: -395.949
where: short stacking energy: -152.063
Base-Backbone interact. energy: -0.823
local terms energy: -141.253819
where:
bonds (distance) C4'-P energy: -20.343
bonds (distance) P-C4' energy: -27.322
flat angles C4'-P-C4' energy: -32.231
flat angles P-C4'-P energy: -19.650
tors. eta vs tors. theta energy: -41.708
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -508.240758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.240758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.782595 (E_RNA)
where:
Base-Base interactions energy: -381.826
where: short stacking energy: -145.719
Base-Backbone interact. energy: -0.337
local terms energy: -126.619412
where:
bonds (distance) C4'-P energy: -17.875
bonds (distance) P-C4' energy: -27.670
flat angles C4'-P-C4' energy: -25.964
flat angles P-C4'-P energy: -18.857
tors. eta vs tors. theta energy: -36.252
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -470.750006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.750006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.150024 (E_RNA)
where:
Base-Base interactions energy: -341.002
where: short stacking energy: -120.483
Base-Backbone interact. energy: -1.237
local terms energy: -133.910878
where:
bonds (distance) C4'-P energy: -28.612
bonds (distance) P-C4' energy: -28.953
flat angles C4'-P-C4' energy: -28.985
flat angles P-C4'-P energy: -18.750
tors. eta vs tors. theta energy: -28.611
Dist. restrs. and SS energy: 5.400 (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: 5
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -489.854649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.854649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.214721 (E_RNA)
where:
Base-Base interactions energy: -356.783
where: short stacking energy: -141.705
Base-Backbone interact. energy: -0.655
local terms energy: -133.776760
where:
bonds (distance) C4'-P energy: -19.247
bonds (distance) P-C4' energy: -29.065
flat angles C4'-P-C4' energy: -29.378
flat angles P-C4'-P energy: -18.169
tors. eta vs tors. theta energy: -37.918
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: 4
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -480.035351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.035351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.943121 (E_RNA)
where:
Base-Base interactions energy: -349.148
where: short stacking energy: -135.041
Base-Backbone interact. energy: -0.223
local terms energy: -131.572215
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -25.394
flat angles C4'-P-C4' energy: -23.256
flat angles P-C4'-P energy: -16.918
tors. eta vs tors. theta energy: -37.687
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: 10, replica: 9
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -456.530753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.530753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.181671 (E_RNA)
where:
Base-Base interactions energy: -330.129
where: short stacking energy: -118.861
Base-Backbone interact. energy: -0.931
local terms energy: -127.121168
where:
bonds (distance) C4'-P energy: -25.033
bonds (distance) P-C4' energy: -28.619
flat angles C4'-P-C4' energy: -25.947
flat angles P-C4'-P energy: -13.536
tors. eta vs tors. theta energy: -33.985
Dist. restrs. and SS energy: 1.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -591.844116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.844116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.931653 (E_RNA)
where:
Base-Base interactions energy: -423.728
where: short stacking energy: -167.042
Base-Backbone interact. energy: -0.000
local terms energy: -168.202918
where:
bonds (distance) C4'-P energy: -29.062
bonds (distance) P-C4' energy: -33.684
flat angles C4'-P-C4' energy: -31.236
flat angles P-C4'-P energy: -26.927
tors. eta vs tors. theta energy: -47.293
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: 244
Temperature: 0.950000
Total energy: -578.138570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.138570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.284620 (E_RNA)
where:
Base-Base interactions energy: -423.969
where: short stacking energy: -169.647
Base-Backbone interact. energy: -0.004
local terms energy: -154.311904
where:
bonds (distance) C4'-P energy: -25.763
bonds (distance) P-C4' energy: -29.699
flat angles C4'-P-C4' energy: -27.883
flat angles P-C4'-P energy: -22.293
tors. eta vs tors. theta energy: -48.674
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: 8
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -564.986051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.986051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.162288 (E_RNA)
where:
Base-Base interactions energy: -414.731
where: short stacking energy: -166.807
Base-Backbone interact. energy: -0.004
local terms energy: -153.242597
where:
bonds (distance) C4'-P energy: -28.152
bonds (distance) P-C4' energy: -21.110
flat angles C4'-P-C4' energy: -30.035
flat angles P-C4'-P energy: -23.297
tors. eta vs tors. theta energy: -50.649
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.815 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -564.916455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.916455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.227910 (E_RNA)
where:
Base-Base interactions energy: -410.655
where: short stacking energy: -162.873
Base-Backbone interact. energy: -0.003
local terms energy: -154.570375
where:
bonds (distance) C4'-P energy: -26.227
bonds (distance) P-C4' energy: -30.247
flat angles C4'-P-C4' energy: -29.447
flat angles P-C4'-P energy: -21.619
tors. eta vs tors. theta energy: -47.030
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: 10
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -530.207604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.207604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.938329 (E_RNA)
where:
Base-Base interactions energy: -392.619
where: short stacking energy: -149.777
Base-Backbone interact. energy: 5.844
local terms energy: -144.162631
where:
bonds (distance) C4'-P energy: -23.283
bonds (distance) P-C4' energy: -30.992
flat angles C4'-P-C4' energy: -31.435
flat angles P-C4'-P energy: -20.660
tors. eta vs tors. theta energy: -37.792
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -514.745838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.745838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.122653 (E_RNA)
where:
Base-Base interactions energy: -376.532
where: short stacking energy: -147.786
Base-Backbone interact. energy: -0.483
local terms energy: -138.107464
where:
bonds (distance) C4'-P energy: -31.329
bonds (distance) P-C4' energy: -28.115
flat angles C4'-P-C4' energy: -32.934
flat angles P-C4'-P energy: -11.877
tors. eta vs tors. theta energy: -33.853
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: 5
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -513.412789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.412789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.098173 (E_RNA)
where:
Base-Base interactions energy: -371.331
where: short stacking energy: -141.780
Base-Backbone interact. energy: -1.386
local terms energy: -141.381038
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -29.795
flat angles C4'-P-C4' energy: -33.446
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -32.329
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -481.296701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.296701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.669878 (E_RNA)
where:
Base-Base interactions energy: -342.988
where: short stacking energy: -131.382
Base-Backbone interact. energy: -0.486
local terms energy: -140.434339
where:
bonds (distance) C4'-P energy: -27.497
bonds (distance) P-C4' energy: -28.883
flat angles C4'-P-C4' energy: -29.875
flat angles P-C4'-P energy: -17.128
tors. eta vs tors. theta energy: -37.051
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -500.536280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.536280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.283455 (E_RNA)
where:
Base-Base interactions energy: -366.182
where: short stacking energy: -140.324
Base-Backbone interact. energy: -2.070
local terms energy: -134.031917
where:
bonds (distance) C4'-P energy: -20.075
bonds (distance) P-C4' energy: -23.433
flat angles C4'-P-C4' energy: -32.370
flat angles P-C4'-P energy: -18.758
tors. eta vs tors. theta energy: -39.397
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -465.585098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.585098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.171513 (E_RNA)
where:
Base-Base interactions energy: -344.685
where: short stacking energy: -126.661
Base-Backbone interact. energy: 2.836
local terms energy: -125.322548
where:
bonds (distance) C4'-P energy: -27.564
bonds (distance) P-C4' energy: -29.164
flat angles C4'-P-C4' energy: -20.945
flat angles P-C4'-P energy: -15.854
tors. eta vs tors. theta energy: -31.796
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -580.973788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.973788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.153817 (E_RNA)
where:
Base-Base interactions energy: -414.553
where: short stacking energy: -163.425
Base-Backbone interact. energy: -0.174
local terms energy: -166.427169
where:
bonds (distance) C4'-P energy: -28.291
bonds (distance) P-C4' energy: -31.971
flat angles C4'-P-C4' energy: -32.730
flat angles P-C4'-P energy: -24.377
tors. eta vs tors. theta energy: -49.058
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: 2, replica: 7
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -574.435195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.435195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.544443 (E_RNA)
where:
Base-Base interactions energy: -414.002
where: short stacking energy: -162.544
Base-Backbone interact. energy: -0.295
local terms energy: -160.247532
where:
bonds (distance) C4'-P energy: -28.631
bonds (distance) P-C4' energy: -26.818
flat angles C4'-P-C4' energy: -30.399
flat angles P-C4'-P energy: -25.670
tors. eta vs tors. theta energy: -48.730
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: 8
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -567.505690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.505690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.871735 (E_RNA)
where:
Base-Base interactions energy: -410.501
where: short stacking energy: -163.817
Base-Backbone interact. energy: -0.011
local terms energy: -157.359418
where:
bonds (distance) C4'-P energy: -26.131
bonds (distance) P-C4' energy: -24.782
flat angles C4'-P-C4' energy: -30.121
flat angles P-C4'-P energy: -26.851
tors. eta vs tors. theta energy: -49.474
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: 3
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -566.464515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.464515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.612282 (E_RNA)
where:
Base-Base interactions energy: -419.447
where: short stacking energy: -166.917
Base-Backbone interact. energy: 0.192
local terms energy: -147.357450
where:
bonds (distance) C4'-P energy: -20.671
bonds (distance) P-C4' energy: -22.762
flat angles C4'-P-C4' energy: -30.324
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -49.418
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -507.795545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.795545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.726855 (E_RNA)
where:
Base-Base interactions energy: -378.315
where: short stacking energy: -140.536
Base-Backbone interact. energy: 0.603
local terms energy: -131.014223
where:
bonds (distance) C4'-P energy: -22.091
bonds (distance) P-C4' energy: -19.381
flat angles C4'-P-C4' energy: -28.386
flat angles P-C4'-P energy: -26.075
tors. eta vs tors. theta energy: -35.082
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: 6, replica: 5
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -520.634779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.634779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.959489 (E_RNA)
where:
Base-Base interactions energy: -376.382
where: short stacking energy: -140.876
Base-Backbone interact. energy: -0.526
local terms energy: -144.050731
where:
bonds (distance) C4'-P energy: -24.404
bonds (distance) P-C4' energy: -26.239
flat angles C4'-P-C4' energy: -30.283
flat angles P-C4'-P energy: -23.926
tors. eta vs tors. theta energy: -39.199
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: 2
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -499.971932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.971932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.522635 (E_RNA)
where:
Base-Base interactions energy: -366.199
where: short stacking energy: -141.518
Base-Backbone interact. energy: -1.503
local terms energy: -133.820157
where:
bonds (distance) C4'-P energy: -21.144
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -31.608
flat angles P-C4'-P energy: -17.059
tors. eta vs tors. theta energy: -36.705
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -493.112798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.112798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.651208 (E_RNA)
where:
Base-Base interactions energy: -358.832
where: short stacking energy: -130.725
Base-Backbone interact. energy: -1.544
local terms energy: -134.275136
where:
bonds (distance) C4'-P energy: -25.360
bonds (distance) P-C4' energy: -25.145
flat angles C4'-P-C4' energy: -23.377
flat angles P-C4'-P energy: -20.594
tors. eta vs tors. theta energy: -39.799
Dist. restrs. and SS energy: 1.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -452.525601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.525601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.491178 (E_RNA)
where:
Base-Base interactions energy: -345.341
where: short stacking energy: -123.024
Base-Backbone interact. energy: -0.973
local terms energy: -108.177073
where:
bonds (distance) C4'-P energy: -19.503
bonds (distance) P-C4' energy: -16.884
flat angles C4'-P-C4' energy: -23.766
flat angles P-C4'-P energy: -17.441
tors. eta vs tors. theta energy: -30.584
Dist. restrs. and SS energy: 1.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -471.157422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.157422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.018112 (E_RNA)
where:
Base-Base interactions energy: -351.884
where: short stacking energy: -134.870
Base-Backbone interact. energy: -0.317
local terms energy: -119.817041
where:
bonds (distance) C4'-P energy: -20.629
bonds (distance) P-C4' energy: -19.856
flat angles C4'-P-C4' energy: -24.590
flat angles P-C4'-P energy: -15.872
tors. eta vs tors. theta energy: -38.870
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: 1, replica: 7
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -587.299868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.299868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.567393 (E_RNA)
where:
Base-Base interactions energy: -424.905
where: short stacking energy: -167.760
Base-Backbone interact. energy: -0.008
local terms energy: -162.654684
where:
bonds (distance) C4'-P energy: -28.618
bonds (distance) P-C4' energy: -30.142
flat angles C4'-P-C4' energy: -32.245
flat angles P-C4'-P energy: -23.491
tors. eta vs tors. theta energy: -48.159
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: 1
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -585.787482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.787482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.057295 (E_RNA)
where:
Base-Base interactions energy: -422.998
where: short stacking energy: -170.091
Base-Backbone interact. energy: -0.001
local terms energy: -163.058309
where:
bonds (distance) C4'-P energy: -26.773
bonds (distance) P-C4' energy: -27.680
flat angles C4'-P-C4' energy: -33.310
flat angles P-C4'-P energy: -25.630
tors. eta vs tors. theta energy: -49.666
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: 3
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -574.726880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.726880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.042014 (E_RNA)
where:
Base-Base interactions energy: -417.665
where: short stacking energy: -165.866
Base-Backbone interact. energy: -0.003
local terms energy: -157.373760
where:
bonds (distance) C4'-P energy: -24.570
bonds (distance) P-C4' energy: -32.158
flat angles C4'-P-C4' energy: -29.612
flat angles P-C4'-P energy: -21.240
tors. eta vs tors. theta energy: -49.794
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: 8
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -575.154967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.154967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.747250 (E_RNA)
where:
Base-Base interactions energy: -416.942
where: short stacking energy: -164.801
Base-Backbone interact. energy: -0.017
local terms energy: -160.368209
where:
bonds (distance) C4'-P energy: -25.338
bonds (distance) P-C4' energy: -26.424
flat angles C4'-P-C4' energy: -33.606
flat angles P-C4'-P energy: -27.772
tors. eta vs tors. theta energy: -47.228
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -531.475030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.475030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.273169 (E_RNA)
where:
Base-Base interactions energy: -384.057
where: short stacking energy: -150.217
Base-Backbone interact. energy: -1.175
local terms energy: -147.040487
where:
bonds (distance) C4'-P energy: -28.001
bonds (distance) P-C4' energy: -33.337
flat angles C4'-P-C4' energy: -27.142
flat angles P-C4'-P energy: -18.359
tors. eta vs tors. theta energy: -40.202
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: 6, replica: 5
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -534.200265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.200265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.069481 (E_RNA)
where:
Base-Base interactions energy: -384.416
where: short stacking energy: -142.553
Base-Backbone interact. energy: -1.044
local terms energy: -149.610333
where:
bonds (distance) C4'-P energy: -26.439
bonds (distance) P-C4' energy: -31.391
flat angles C4'-P-C4' energy: -32.588
flat angles P-C4'-P energy: -22.176
tors. eta vs tors. theta energy: -37.016
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -507.206397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.206397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.434184 (E_RNA)
where:
Base-Base interactions energy: -375.767
where: short stacking energy: -140.117
Base-Backbone interact. energy: 0.347
local terms energy: -132.014401
where:
bonds (distance) C4'-P energy: -24.154
bonds (distance) P-C4' energy: -23.438
flat angles C4'-P-C4' energy: -29.439
flat angles P-C4'-P energy: -21.757
tors. eta vs tors. theta energy: -33.226
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: 8, replica: 9
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -498.599991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.599991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.248424 (E_RNA)
where:
Base-Base interactions energy: -365.071
where: short stacking energy: -136.735
Base-Backbone interact. energy: -2.202
local terms energy: -132.975653
where:
bonds (distance) C4'-P energy: -27.447
bonds (distance) P-C4' energy: -20.344
flat angles C4'-P-C4' energy: -25.883
flat angles P-C4'-P energy: -21.271
tors. eta vs tors. theta energy: -38.031
Dist. restrs. and SS energy: 1.648 (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: 246
Temperature: 1.300000
Total energy: -459.171013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.171013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.416276 (E_RNA)
where:
Base-Base interactions energy: -335.404
where: short stacking energy: -123.558
Base-Backbone interact. energy: 4.054
local terms energy: -130.065483
where:
bonds (distance) C4'-P energy: -19.307
bonds (distance) P-C4' energy: -21.774
flat angles C4'-P-C4' energy: -35.049
flat angles P-C4'-P energy: -20.112
tors. eta vs tors. theta energy: -33.823
Dist. restrs. and SS energy: 2.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -452.943579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.943579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.238202 (E_RNA)
where:
Base-Base interactions energy: -343.617
where: short stacking energy: -133.910
Base-Backbone interact. energy: 1.405
local terms energy: -117.617162
where:
bonds (distance) C4'-P energy: -26.669
bonds (distance) P-C4' energy: -14.483
flat angles C4'-P-C4' energy: -25.199
flat angles P-C4'-P energy: -18.918
tors. eta vs tors. theta energy: -32.348
Dist. restrs. and SS energy: 4.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.591 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -578.644637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.644637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.783606 (E_RNA)
where:
Base-Base interactions energy: -419.502
where: short stacking energy: -162.450
Base-Backbone interact. energy: -0.130
local terms energy: -159.151693
where:
bonds (distance) C4'-P energy: -28.764
bonds (distance) P-C4' energy: -30.608
flat angles C4'-P-C4' energy: -30.174
flat angles P-C4'-P energy: -22.786
tors. eta vs tors. theta energy: -46.820
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -572.546518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.546518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.855468 (E_RNA)
where:
Base-Base interactions energy: -413.906
where: short stacking energy: -157.284
Base-Backbone interact. energy: -0.703
local terms energy: -158.246728
where:
bonds (distance) C4'-P energy: -27.670
bonds (distance) P-C4' energy: -26.411
flat angles C4'-P-C4' energy: -33.182
flat angles P-C4'-P energy: -25.849
tors. eta vs tors. theta energy: -45.135
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -575.112844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.112844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.699652 (E_RNA)
where:
Base-Base interactions energy: -414.949
where: short stacking energy: -162.049
Base-Backbone interact. energy: -0.140
local terms energy: -160.610760
where:
bonds (distance) C4'-P energy: -31.136
bonds (distance) P-C4' energy: -25.776
flat angles C4'-P-C4' energy: -31.287
flat angles P-C4'-P energy: -22.548
tors. eta vs tors. theta energy: -49.864
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -532.246286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.246286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.838322 (E_RNA)
where:
Base-Base interactions energy: -389.787
where: short stacking energy: -146.623
Base-Backbone interact. energy: 1.281
local terms energy: -144.332244
where:
bonds (distance) C4'-P energy: -19.143
bonds (distance) P-C4' energy: -33.437
flat angles C4'-P-C4' energy: -30.135
flat angles P-C4'-P energy: -22.881
tors. eta vs tors. theta energy: -38.736
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: 5, replica: 8
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -562.321943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.321943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.729991 (E_RNA)
where:
Base-Base interactions energy: -417.726
where: short stacking energy: -168.865
Base-Backbone interact. energy: -0.242
local terms energy: -147.410645
where:
bonds (distance) C4'-P energy: -28.238
bonds (distance) P-C4' energy: -24.494
flat angles C4'-P-C4' energy: -28.077
flat angles P-C4'-P energy: -19.163
tors. eta vs tors. theta energy: -47.438
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.649 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -506.716789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.716789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.161987 (E_RNA)
where:
Base-Base interactions energy: -369.849
where: short stacking energy: -135.209
Base-Backbone interact. energy: 1.730
local terms energy: -139.043390
where:
bonds (distance) C4'-P energy: -29.500
bonds (distance) P-C4' energy: -30.423
flat angles C4'-P-C4' energy: -25.500
flat angles P-C4'-P energy: -21.115
tors. eta vs tors. theta energy: -32.505
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: 7, replica: 5
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -502.030419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.030419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.780508 (E_RNA)
where:
Base-Base interactions energy: -370.728
where: short stacking energy: -141.201
Base-Backbone interact. energy: 2.844
local terms energy: -134.896610
where:
bonds (distance) C4'-P energy: -24.078
bonds (distance) P-C4' energy: -29.058
flat angles C4'-P-C4' energy: -30.226
flat angles P-C4'-P energy: -15.726
tors. eta vs tors. theta energy: -35.809
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: 8, replica: 4
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -459.461427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.461427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.188163 (E_RNA)
where:
Base-Base interactions energy: -342.912
where: short stacking energy: -129.312
Base-Backbone interact. energy: -0.445
local terms energy: -120.830981
where:
bonds (distance) C4'-P energy: -18.185
bonds (distance) P-C4' energy: -24.591
flat angles C4'-P-C4' energy: -23.953
flat angles P-C4'-P energy: -21.704
tors. eta vs tors. theta energy: -32.399
Dist. restrs. and SS energy: 4.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -481.661844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.661844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.447807 (E_RNA)
where:
Base-Base interactions energy: -361.926
where: short stacking energy: -140.578
Base-Backbone interact. energy: 0.346
local terms energy: -120.868266
where:
bonds (distance) C4'-P energy: -18.423
bonds (distance) P-C4' energy: -16.935
flat angles C4'-P-C4' energy: -29.485
flat angles P-C4'-P energy: -20.104
tors. eta vs tors. theta energy: -35.921
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -456.593731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.593731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.517189 (E_RNA)
where:
Base-Base interactions energy: -342.710
where: short stacking energy: -134.216
Base-Backbone interact. energy: -1.606
local terms energy: -113.201719
where:
bonds (distance) C4'-P energy: -21.172
bonds (distance) P-C4' energy: -24.216
flat angles C4'-P-C4' energy: -20.777
flat angles P-C4'-P energy: -15.916
tors. eta vs tors. theta energy: -31.120
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -584.498828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.498828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.778875 (E_RNA)
where:
Base-Base interactions energy: -418.599
where: short stacking energy: -170.191
Base-Backbone interact. energy: -0.043
local terms energy: -166.136455
where:
bonds (distance) C4'-P energy: -28.147
bonds (distance) P-C4' energy: -32.347
flat angles C4'-P-C4' energy: -34.066
flat angles P-C4'-P energy: -23.180
tors. eta vs tors. theta energy: -48.395
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: 2, replica: 7
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -571.965919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.965919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.076138 (E_RNA)
where:
Base-Base interactions energy: -411.744
where: short stacking energy: -162.915
Base-Backbone interact. energy: -0.124
local terms energy: -160.208406
where:
bonds (distance) C4'-P energy: -25.560
bonds (distance) P-C4' energy: -30.845
flat angles C4'-P-C4' energy: -30.146
flat angles P-C4'-P energy: -24.791
tors. eta vs tors. theta energy: -48.866
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -571.342854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.342854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.528720 (E_RNA)
where:
Base-Base interactions energy: -414.151
where: short stacking energy: -164.554
Base-Backbone interact. energy: -0.312
local terms energy: -157.065787
where:
bonds (distance) C4'-P energy: -26.135
bonds (distance) P-C4' energy: -30.165
flat angles C4'-P-C4' energy: -32.365
flat angles P-C4'-P energy: -19.501
tors. eta vs tors. theta energy: -48.899
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: 10
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -530.245380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.245380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.584375 (E_RNA)
where:
Base-Base interactions energy: -394.082
where: short stacking energy: -153.732
Base-Backbone interact. energy: -0.658
local terms energy: -135.844299
where:
bonds (distance) C4'-P energy: -25.538
bonds (distance) P-C4' energy: -27.085
flat angles C4'-P-C4' energy: -29.968
flat angles P-C4'-P energy: -14.703
tors. eta vs tors. theta energy: -38.550
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -556.242591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.242591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.359077 (E_RNA)
where:
Base-Base interactions energy: -409.680
where: short stacking energy: -158.171
Base-Backbone interact. energy: 0.425
local terms energy: -148.223605
where:
bonds (distance) C4'-P energy: -26.616
bonds (distance) P-C4' energy: -18.685
flat angles C4'-P-C4' energy: -32.504
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -45.271
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -508.843426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.843426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.365960 (E_RNA)
where:
Base-Base interactions energy: -376.248
where: short stacking energy: -137.826
Base-Backbone interact. energy: 3.015
local terms energy: -136.133464
where:
bonds (distance) C4'-P energy: -23.265
bonds (distance) P-C4' energy: -26.064
flat angles C4'-P-C4' energy: -29.232
flat angles P-C4'-P energy: -21.760
tors. eta vs tors. theta energy: -35.813
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: 5
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -518.564653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.564653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.984154 (E_RNA)
where:
Base-Base interactions energy: -380.483
where: short stacking energy: -142.161
Base-Backbone interact. energy: 2.562
local terms energy: -141.062573
where:
bonds (distance) C4'-P energy: -29.398
bonds (distance) P-C4' energy: -22.583
flat angles C4'-P-C4' energy: -28.893
flat angles P-C4'-P energy: -22.670
tors. eta vs tors. theta energy: -37.517
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -447.818918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.818918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.923897 (E_RNA)
where:
Base-Base interactions energy: -312.605
where: short stacking energy: -116.530
Base-Backbone interact. energy: -0.168
local terms energy: -136.151323
where:
bonds (distance) C4'-P energy: -25.329
bonds (distance) P-C4' energy: -27.656
flat angles C4'-P-C4' energy: -30.781
flat angles P-C4'-P energy: -21.128
tors. eta vs tors. theta energy: -31.258
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -482.832867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.832867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.038929 (E_RNA)
where:
Base-Base interactions energy: -356.096
where: short stacking energy: -134.120
Base-Backbone interact. energy: -0.285
local terms energy: -127.658239
where:
bonds (distance) C4'-P energy: -22.433
bonds (distance) P-C4' energy: -22.470
flat angles C4'-P-C4' energy: -24.000
flat angles P-C4'-P energy: -22.291
tors. eta vs tors. theta energy: -36.465
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -445.370672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.370672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.599673 (E_RNA)
where:
Base-Base interactions energy: -327.439
where: short stacking energy: -123.055
Base-Backbone interact. energy: -0.207
local terms energy: -122.418818
where:
bonds (distance) C4'-P energy: -19.202
bonds (distance) P-C4' energy: -23.365
flat angles C4'-P-C4' energy: -30.054
flat angles P-C4'-P energy: -20.509
tors. eta vs tors. theta energy: -29.288
Dist. restrs. and SS energy: 3.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -594.141453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.141453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.536894 (E_RNA)
where:
Base-Base interactions energy: -429.256
where: short stacking energy: -169.388
Base-Backbone interact. energy: -0.000
local terms energy: -165.280690
where:
bonds (distance) C4'-P energy: -24.389
bonds (distance) P-C4' energy: -29.695
flat angles C4'-P-C4' energy: -32.308
flat angles P-C4'-P energy: -26.845
tors. eta vs tors. theta energy: -52.044
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: 249
Temperature: 0.950000
Total energy: -585.707574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.707574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.977401 (E_RNA)
where:
Base-Base interactions energy: -428.762
where: short stacking energy: -173.595
Base-Backbone interact. energy: -0.164
local terms energy: -157.050703
where:
bonds (distance) C4'-P energy: -21.641
bonds (distance) P-C4' energy: -28.808
flat angles C4'-P-C4' energy: -32.494
flat angles P-C4'-P energy: -22.734
tors. eta vs tors. theta energy: -51.373
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: 7
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -569.013921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.013921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.254297 (E_RNA)
where:
Base-Base interactions energy: -414.782
where: short stacking energy: -164.773
Base-Backbone interact. energy: -0.003
local terms energy: -154.469360
where:
bonds (distance) C4'-P energy: -24.478
bonds (distance) P-C4' energy: -25.925
flat angles C4'-P-C4' energy: -34.365
flat angles P-C4'-P energy: -20.026
tors. eta vs tors. theta energy: -49.675
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -557.005631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.005631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.535351 (E_RNA)
where:
Base-Base interactions energy: -399.797
where: short stacking energy: -158.488
Base-Backbone interact. energy: -0.046
local terms energy: -157.885126
where:
bonds (distance) C4'-P energy: -24.115
bonds (distance) P-C4' energy: -32.719
flat angles C4'-P-C4' energy: -32.970
flat angles P-C4'-P energy: -21.852
tors. eta vs tors. theta energy: -46.229
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -526.959186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.959186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.436026 (E_RNA)
where:
Base-Base interactions energy: -385.377
where: short stacking energy: -146.506
Base-Backbone interact. energy: 0.203
local terms energy: -142.261230
where:
bonds (distance) C4'-P energy: -23.386
bonds (distance) P-C4' energy: -30.096
flat angles C4'-P-C4' energy: -29.417
flat angles P-C4'-P energy: -20.260
tors. eta vs tors. theta energy: -39.102
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -519.548902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.548902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.911429 (E_RNA)
where:
Base-Base interactions energy: -393.153
where: short stacking energy: -151.317
Base-Backbone interact. energy: 1.321
local terms energy: -128.079605
where:
bonds (distance) C4'-P energy: -20.630
bonds (distance) P-C4' energy: -19.778
flat angles C4'-P-C4' energy: -31.040
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -35.357
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: 2
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -488.113031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.113031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.703825 (E_RNA)
where:
Base-Base interactions energy: -360.233
where: short stacking energy: -134.586
Base-Backbone interact. energy: 1.607
local terms energy: -130.077952
where:
bonds (distance) C4'-P energy: -27.803
bonds (distance) P-C4' energy: -23.167
flat angles C4'-P-C4' energy: -25.997
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -30.924
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: 9
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -498.770064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.770064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.511186 (E_RNA)
where:
Base-Base interactions energy: -371.562
where: short stacking energy: -130.715
Base-Backbone interact. energy: 1.837
local terms energy: -129.785385
where:
bonds (distance) C4'-P energy: -26.806
bonds (distance) P-C4' energy: -24.704
flat angles C4'-P-C4' energy: -28.570
flat angles P-C4'-P energy: -16.226
tors. eta vs tors. theta energy: -33.479
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -454.716763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.716763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.076351 (E_RNA)
where:
Base-Base interactions energy: -337.969
where: short stacking energy: -130.684
Base-Backbone interact. energy: -0.374
local terms energy: -118.734061
where:
bonds (distance) C4'-P energy: -24.554
bonds (distance) P-C4' energy: -22.497
flat angles C4'-P-C4' energy: -24.917
flat angles P-C4'-P energy: -15.904
tors. eta vs tors. theta energy: -30.862
Dist. restrs. and SS energy: 2.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -457.611893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.611893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.798015 (E_RNA)
where:
Base-Base interactions energy: -344.023
where: short stacking energy: -123.506
Base-Backbone interact. energy: 2.379
local terms energy: -119.710357
where:
bonds (distance) C4'-P energy: -25.987
bonds (distance) P-C4' energy: -19.638
flat angles C4'-P-C4' energy: -28.017
flat angles P-C4'-P energy: -15.070
tors. eta vs tors. theta energy: -31.000
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.557 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -592.148884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.148884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.269040 (E_RNA)
where:
Base-Base interactions energy: -425.607
where: short stacking energy: -169.497
Base-Backbone interact. energy: -0.000
local terms energy: -166.661195
where:
bonds (distance) C4'-P energy: -31.098
bonds (distance) P-C4' energy: -32.528
flat angles C4'-P-C4' energy: -31.487
flat angles P-C4'-P energy: -22.568
tors. eta vs tors. theta energy: -48.980
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -575.582744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.582744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.846500 (E_RNA)
where:
Base-Base interactions energy: -411.110
where: short stacking energy: -162.035
Base-Backbone interact. energy: -0.001
local terms energy: -164.735070
where:
bonds (distance) C4'-P energy: -27.542
bonds (distance) P-C4' energy: -32.698
flat angles C4'-P-C4' energy: -35.854
flat angles P-C4'-P energy: -20.821
tors. eta vs tors. theta energy: -47.820
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: 8
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -560.915390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.915390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.709089 (E_RNA)
where:
Base-Base interactions energy: -396.578
where: short stacking energy: -155.552
Base-Backbone interact. energy: 0.351
local terms energy: -165.482090
where:
bonds (distance) C4'-P energy: -28.494
bonds (distance) P-C4' energy: -31.633
flat angles C4'-P-C4' energy: -31.829
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: -51.705
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: 4, replica: 7
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -555.381657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.381657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.564343 (E_RNA)
where:
Base-Base interactions energy: -408.768
where: short stacking energy: -160.864
Base-Backbone interact. energy: -0.008
local terms energy: -146.788206
where:
bonds (distance) C4'-P energy: -18.250
bonds (distance) P-C4' energy: -28.161
flat angles C4'-P-C4' energy: -30.961
flat angles P-C4'-P energy: -20.970
tors. eta vs tors. theta energy: -48.447
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -517.217774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.217774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.450807 (E_RNA)
where:
Base-Base interactions energy: -388.274
where: short stacking energy: -144.824
Base-Backbone interact. energy: 2.105
local terms energy: -131.281471
where:
bonds (distance) C4'-P energy: -24.167
bonds (distance) P-C4' energy: -23.371
flat angles C4'-P-C4' energy: -28.042
flat angles P-C4'-P energy: -16.461
tors. eta vs tors. theta energy: -39.240
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: 6, replica: 10
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -521.194721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.194721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.877681 (E_RNA)
where:
Base-Base interactions energy: -371.437
where: short stacking energy: -143.996
Base-Backbone interact. energy: 0.555
local terms energy: -150.995164
where:
bonds (distance) C4'-P energy: -29.660
bonds (distance) P-C4' energy: -25.845
flat angles C4'-P-C4' energy: -34.081
flat angles P-C4'-P energy: -21.646
tors. eta vs tors. theta energy: -39.763
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -492.988334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.988334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.460255 (E_RNA)
where:
Base-Base interactions energy: -364.236
where: short stacking energy: -135.795
Base-Backbone interact. energy: 1.047
local terms energy: -130.271749
where:
bonds (distance) C4'-P energy: -22.794
bonds (distance) P-C4' energy: -29.695
flat angles C4'-P-C4' energy: -25.930
flat angles P-C4'-P energy: -19.161
tors. eta vs tors. theta energy: -32.692
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -492.456823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.456823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.842666 (E_RNA)
where:
Base-Base interactions energy: -360.952
where: short stacking energy: -133.631
Base-Backbone interact. energy: -1.457
local terms energy: -134.434015
where:
bonds (distance) C4'-P energy: -24.967
bonds (distance) P-C4' energy: -20.704
flat angles C4'-P-C4' energy: -28.607
flat angles P-C4'-P energy: -24.635
tors. eta vs tors. theta energy: -35.522
Dist. restrs. and SS energy: 4.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -462.972378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.972378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.848497 (E_RNA)
where:
Base-Base interactions energy: -338.352
where: short stacking energy: -132.114
Base-Backbone interact. energy: 1.460
local terms energy: -129.956645
where:
bonds (distance) C4'-P energy: -21.026
bonds (distance) P-C4' energy: -27.328
flat angles C4'-P-C4' energy: -30.932
flat angles P-C4'-P energy: -18.152
tors. eta vs tors. theta energy: -32.519
Dist. restrs. and SS energy: 3.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -432.302217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.302217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.086204 (E_RNA)
where:
Base-Base interactions energy: -325.474
where: short stacking energy: -121.404
Base-Backbone interact. energy: -0.122
local terms energy: -110.490400
where:
bonds (distance) C4'-P energy: -23.643
bonds (distance) P-C4' energy: -22.243
flat angles C4'-P-C4' energy: -24.272
flat angles P-C4'-P energy: -9.462
tors. eta vs tors. theta energy: -30.870
Dist. restrs. and SS energy: 3.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -584.840435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.840435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.943107 (E_RNA)
where:
Base-Base interactions energy: -421.399
where: short stacking energy: -175.418
Base-Backbone interact. energy: -0.002
local terms energy: -163.542712
where:
bonds (distance) C4'-P energy: -24.288
bonds (distance) P-C4' energy: -28.199
flat angles C4'-P-C4' energy: -34.557
flat angles P-C4'-P energy: -27.668
tors. eta vs tors. theta energy: -48.830
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: 8
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -582.731320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.731320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.156839 (E_RNA)
where:
Base-Base interactions energy: -419.998
where: short stacking energy: -162.273
Base-Backbone interact. energy: -0.001
local terms energy: -163.157586
where:
bonds (distance) C4'-P energy: -24.286
bonds (distance) P-C4' energy: -30.705
flat angles C4'-P-C4' energy: -30.218
flat angles P-C4'-P energy: -27.429
tors. eta vs tors. theta energy: -50.519
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -570.825513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.825513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.899676 (E_RNA)
where:
Base-Base interactions energy: -413.823
where: short stacking energy: -162.070
Base-Backbone interact. energy: -0.001
local terms energy: -157.075567
where:
bonds (distance) C4'-P energy: -28.004
bonds (distance) P-C4' energy: -26.071
flat angles C4'-P-C4' energy: -31.631
flat angles P-C4'-P energy: -22.506
tors. eta vs tors. theta energy: -48.863
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -562.408335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.408335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.579169 (E_RNA)
where:
Base-Base interactions energy: -407.913
where: short stacking energy: -158.289
Base-Backbone interact. energy: -0.003
local terms energy: -154.663856
where:
bonds (distance) C4'-P energy: -26.231
bonds (distance) P-C4' energy: -25.405
flat angles C4'-P-C4' energy: -34.263
flat angles P-C4'-P energy: -24.596
tors. eta vs tors. theta energy: -44.168
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: 5
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -524.659615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.659615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.258721 (E_RNA)
where:
Base-Base interactions energy: -383.000
where: short stacking energy: -145.701
Base-Backbone interact. energy: -0.350
local terms energy: -141.908318
where:
bonds (distance) C4'-P energy: -25.432
bonds (distance) P-C4' energy: -30.342
flat angles C4'-P-C4' energy: -28.736
flat angles P-C4'-P energy: -18.536
tors. eta vs tors. theta energy: -38.861
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -509.414198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.414198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.122600 (E_RNA)
where:
Base-Base interactions energy: -375.110
where: short stacking energy: -141.701
Base-Backbone interact. energy: -0.198
local terms energy: -134.813924
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -25.156
flat angles C4'-P-C4' energy: -27.505
flat angles P-C4'-P energy: -21.618
tors. eta vs tors. theta energy: -33.409
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -519.435159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.435159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.018754 (E_RNA)
where:
Base-Base interactions energy: -382.986
where: short stacking energy: -149.505
Base-Backbone interact. energy: 1.873
local terms energy: -138.906018
where:
bonds (distance) C4'-P energy: -28.177
bonds (distance) P-C4' energy: -30.743
flat angles C4'-P-C4' energy: -23.858
flat angles P-C4'-P energy: -22.212
tors. eta vs tors. theta energy: -33.916
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: 8, replica: 9
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -488.660360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.660360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.112894 (E_RNA)
where:
Base-Base interactions energy: -348.798
where: short stacking energy: -137.909
Base-Backbone interact. energy: 0.162
local terms energy: -140.477126
where:
bonds (distance) C4'-P energy: -29.421
bonds (distance) P-C4' energy: -26.474
flat angles C4'-P-C4' energy: -26.324
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -37.950
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -465.239937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.239937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.114532 (E_RNA)
where:
Base-Base interactions energy: -354.129
where: short stacking energy: -130.661
Base-Backbone interact. energy: -0.055
local terms energy: -113.258000
where:
bonds (distance) C4'-P energy: -16.975
bonds (distance) P-C4' energy: -20.792
flat angles C4'-P-C4' energy: -27.106
flat angles P-C4'-P energy: -15.436
tors. eta vs tors. theta energy: -32.948
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -443.238035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.238035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.966564 (E_RNA)
where:
Base-Base interactions energy: -329.518
where: short stacking energy: -119.438
Base-Backbone interact. energy: 3.266
local terms energy: -118.714955
where:
bonds (distance) C4'-P energy: -24.286
bonds (distance) P-C4' energy: -19.053
flat angles C4'-P-C4' energy: -27.678
flat angles P-C4'-P energy: -16.117
tors. eta vs tors. theta energy: -31.581
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -575.770716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.770716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.041118 (E_RNA)
where:
Base-Base interactions energy: -414.091
where: short stacking energy: -161.400
Base-Backbone interact. energy: -0.048
local terms energy: -161.902605
where:
bonds (distance) C4'-P energy: -27.105
bonds (distance) P-C4' energy: -31.102
flat angles C4'-P-C4' energy: -31.801
flat angles P-C4'-P energy: -24.969
tors. eta vs tors. theta energy: -46.926
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: 252
Temperature: 0.950000
Total energy: -582.179114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.179114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.522113 (E_RNA)
where:
Base-Base interactions energy: -411.556
where: short stacking energy: -166.998
Base-Backbone interact. energy: -0.012
local terms energy: -170.953591
where:
bonds (distance) C4'-P energy: -28.858
bonds (distance) P-C4' energy: -30.988
flat angles C4'-P-C4' energy: -34.699
flat angles P-C4'-P energy: -28.275
tors. eta vs tors. theta energy: -48.133
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -574.696878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.696878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.389148 (E_RNA)
where:
Base-Base interactions energy: -406.643
where: short stacking energy: -159.987
Base-Backbone interact. energy: -0.202
local terms energy: -168.543684
where:
bonds (distance) C4'-P energy: -30.092
bonds (distance) P-C4' energy: -30.069
flat angles C4'-P-C4' energy: -34.263
flat angles P-C4'-P energy: -24.900
tors. eta vs tors. theta energy: -49.220
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -560.444160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.444160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.565382 (E_RNA)
where:
Base-Base interactions energy: -409.716
where: short stacking energy: -160.747
Base-Backbone interact. energy: -0.004
local terms energy: -150.846192
where:
bonds (distance) C4'-P energy: -23.117
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -28.982
flat angles P-C4'-P energy: -23.961
tors. eta vs tors. theta energy: -47.371
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: 5, replica: 2
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -534.013741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.013741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.709866 (E_RNA)
where:
Base-Base interactions energy: -387.813
where: short stacking energy: -145.045
Base-Backbone interact. energy: -1.047
local terms energy: -145.849320
where:
bonds (distance) C4'-P energy: -30.627
bonds (distance) P-C4' energy: -22.931
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -23.560
tors. eta vs tors. theta energy: -37.823
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -506.104967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.104967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.886122 (E_RNA)
where:
Base-Base interactions energy: -362.482
where: short stacking energy: -135.310
Base-Backbone interact. energy: 0.566
local terms energy: -144.969678
where:
bonds (distance) C4'-P energy: -28.682
bonds (distance) P-C4' energy: -33.320
flat angles C4'-P-C4' energy: -31.686
flat angles P-C4'-P energy: -15.660
tors. eta vs tors. theta energy: -35.622
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -503.378355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.378355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.116848 (E_RNA)
where:
Base-Base interactions energy: -383.030
where: short stacking energy: -144.653
Base-Backbone interact. energy: -1.252
local terms energy: -119.834754
where:
bonds (distance) C4'-P energy: -18.464
bonds (distance) P-C4' energy: -20.993
flat angles C4'-P-C4' energy: -25.846
flat angles P-C4'-P energy: -17.986
tors. eta vs tors. theta energy: -36.546
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: 8, replica: 10
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -498.965760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.965760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.353310 (E_RNA)
where:
Base-Base interactions energy: -383.520
where: short stacking energy: -141.912
Base-Backbone interact. energy: -0.786
local terms energy: -115.047018
where:
bonds (distance) C4'-P energy: -16.070
bonds (distance) P-C4' energy: -18.394
flat angles C4'-P-C4' energy: -34.721
flat angles P-C4'-P energy: -14.023
tors. eta vs tors. theta energy: -31.839
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -474.428393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.428393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.673241 (E_RNA)
where:
Base-Base interactions energy: -356.473
where: short stacking energy: -134.664
Base-Backbone interact. energy: -0.041
local terms energy: -119.159445
where:
bonds (distance) C4'-P energy: -17.959
bonds (distance) P-C4' energy: -27.171
flat angles C4'-P-C4' energy: -25.106
flat angles P-C4'-P energy: -15.459
tors. eta vs tors. theta energy: -33.464
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: 10, replica: 4
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -437.204206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.204206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.091570 (E_RNA)
where:
Base-Base interactions energy: -328.420
where: short stacking energy: -119.001
Base-Backbone interact. energy: 1.304
local terms energy: -111.975170
where:
bonds (distance) C4'-P energy: -24.844
bonds (distance) P-C4' energy: -16.766
flat angles C4'-P-C4' energy: -23.042
flat angles P-C4'-P energy: -12.483
tors. eta vs tors. theta energy: -34.841
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: 1, replica: 3
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -586.145903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.145903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.442533 (E_RNA)
where:
Base-Base interactions energy: -424.978
where: short stacking energy: -170.160
Base-Backbone interact. energy: -0.011
local terms energy: -162.445470
where:
bonds (distance) C4'-P energy: -26.760
bonds (distance) P-C4' energy: -26.847
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -26.056
tors. eta vs tors. theta energy: -48.501
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -575.559635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.559635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.925633 (E_RNA)
where:
Base-Base interactions energy: -411.142
where: short stacking energy: -163.074
Base-Backbone interact. energy: -0.135
local terms energy: -164.648881
where:
bonds (distance) C4'-P energy: -28.867
bonds (distance) P-C4' energy: -30.788
flat angles C4'-P-C4' energy: -30.872
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -51.162
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -564.351486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.351486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.812585 (E_RNA)
where:
Base-Base interactions energy: -412.147
where: short stacking energy: -165.868
Base-Backbone interact. energy: -0.001
local terms energy: -153.759022
where:
bonds (distance) C4'-P energy: -25.266
bonds (distance) P-C4' energy: -19.981
flat angles C4'-P-C4' energy: -32.736
flat angles P-C4'-P energy: -26.278
tors. eta vs tors. theta energy: -49.499
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -557.231172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.231172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.703003 (E_RNA)
where:
Base-Base interactions energy: -404.815
where: short stacking energy: -157.041
Base-Backbone interact. energy: -0.077
local terms energy: -152.811045
where:
bonds (distance) C4'-P energy: -27.936
bonds (distance) P-C4' energy: -28.413
flat angles C4'-P-C4' energy: -31.576
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -43.256
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: 2
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -520.076987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.076987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.641356 (E_RNA)
where:
Base-Base interactions energy: -388.467
where: short stacking energy: -146.958
Base-Backbone interact. energy: 3.634
local terms energy: -135.808737
where:
bonds (distance) C4'-P energy: -22.543
bonds (distance) P-C4' energy: -22.243
flat angles C4'-P-C4' energy: -30.698
flat angles P-C4'-P energy: -23.229
tors. eta vs tors. theta energy: -37.095
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: 6, replica: 5
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -518.604096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.604096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.310474 (E_RNA)
where:
Base-Base interactions energy: -381.590
where: short stacking energy: -145.701
Base-Backbone interact. energy: 0.189
local terms energy: -137.909420
where:
bonds (distance) C4'-P energy: -22.148
bonds (distance) P-C4' energy: -28.601
flat angles C4'-P-C4' energy: -27.041
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -40.447
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: 7, replica: 9
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -492.670767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.670767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.215416 (E_RNA)
where:
Base-Base interactions energy: -367.303
where: short stacking energy: -143.488
Base-Backbone interact. energy: -0.199
local terms energy: -128.714293
where:
bonds (distance) C4'-P energy: -26.783
bonds (distance) P-C4' energy: -21.951
flat angles C4'-P-C4' energy: -24.544
flat angles P-C4'-P energy: -18.063
tors. eta vs tors. theta energy: -37.373
Dist. restrs. and SS energy: 3.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -492.030033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.030033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.868636 (E_RNA)
where:
Base-Base interactions energy: -356.087
where: short stacking energy: -128.022
Base-Backbone interact. energy: 1.599
local terms energy: -138.380426
where:
bonds (distance) C4'-P energy: -26.686
bonds (distance) P-C4' energy: -26.624
flat angles C4'-P-C4' energy: -32.379
flat angles P-C4'-P energy: -20.734
tors. eta vs tors. theta energy: -31.958
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -469.323104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.323104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.346914 (E_RNA)
where:
Base-Base interactions energy: -351.011
where: short stacking energy: -125.264
Base-Backbone interact. energy: -0.250
local terms energy: -119.085998
where:
bonds (distance) C4'-P energy: -24.963
bonds (distance) P-C4' energy: -17.850
flat angles C4'-P-C4' energy: -24.676
flat angles P-C4'-P energy: -19.920
tors. eta vs tors. theta energy: -31.677
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -440.429204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.429204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.801246 (E_RNA)
where:
Base-Base interactions energy: -317.460
where: short stacking energy: -113.027
Base-Backbone interact. energy: -0.435
local terms energy: -125.219264
where:
bonds (distance) C4'-P energy: -20.717
bonds (distance) P-C4' energy: -28.454
flat angles C4'-P-C4' energy: -26.230
flat angles P-C4'-P energy: -15.606
tors. eta vs tors. theta energy: -34.213
Dist. restrs. and SS energy: 2.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -590.909844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.909844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.110712 (E_RNA)
where:
Base-Base interactions energy: -426.475
where: short stacking energy: -166.231
Base-Backbone interact. energy: -0.293
local terms energy: -165.572958
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -31.228
flat angles C4'-P-C4' energy: -33.772
flat angles P-C4'-P energy: -24.938
tors. eta vs tors. theta energy: -50.046
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -584.517064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.517064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.947041 (E_RNA)
where:
Base-Base interactions energy: -418.929
where: short stacking energy: -168.439
Base-Backbone interact. energy: -0.004
local terms energy: -166.013559
where:
bonds (distance) C4'-P energy: -30.169
bonds (distance) P-C4' energy: -32.069
flat angles C4'-P-C4' energy: -31.278
flat angles P-C4'-P energy: -23.840
tors. eta vs tors. theta energy: -48.658
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: 8
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -570.302185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.302185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.626772 (E_RNA)
where:
Base-Base interactions energy: -415.456
where: short stacking energy: -165.156
Base-Backbone interact. energy: -0.084
local terms energy: -155.626451
where:
bonds (distance) C4'-P energy: -21.929
bonds (distance) P-C4' energy: -28.177
flat angles C4'-P-C4' energy: -34.539
flat angles P-C4'-P energy: -20.975
tors. eta vs tors. theta energy: -50.006
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -551.823937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.823937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.315963 (E_RNA)
where:
Base-Base interactions energy: -395.967
where: short stacking energy: -150.760
Base-Backbone interact. energy: -0.125
local terms energy: -156.223698
where:
bonds (distance) C4'-P energy: -27.726
bonds (distance) P-C4' energy: -29.357
flat angles C4'-P-C4' energy: -31.756
flat angles P-C4'-P energy: -23.825
tors. eta vs tors. theta energy: -43.559
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -530.325950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.325950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.710794 (E_RNA)
where:
Base-Base interactions energy: -398.499
where: short stacking energy: -151.435
Base-Backbone interact. energy: 1.026
local terms energy: -133.238001
where:
bonds (distance) C4'-P energy: -22.197
bonds (distance) P-C4' energy: -23.535
flat angles C4'-P-C4' energy: -30.684
flat angles P-C4'-P energy: -18.853
tors. eta vs tors. theta energy: -37.968
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: 2
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -514.541929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.541929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.848667 (E_RNA)
where:
Base-Base interactions energy: -389.974
where: short stacking energy: -144.016
Base-Backbone interact. energy: 0.111
local terms energy: -124.985549
where:
bonds (distance) C4'-P energy: -23.474
bonds (distance) P-C4' energy: -20.534
flat angles C4'-P-C4' energy: -27.620
flat angles P-C4'-P energy: -16.537
tors. eta vs tors. theta energy: -36.821
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -506.050529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.050529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.376104 (E_RNA)
where:
Base-Base interactions energy: -365.849
where: short stacking energy: -134.807
Base-Backbone interact. energy: 1.074
local terms energy: -141.601735
where:
bonds (distance) C4'-P energy: -23.097
bonds (distance) P-C4' energy: -29.556
flat angles C4'-P-C4' energy: -30.566
flat angles P-C4'-P energy: -21.550
tors. eta vs tors. theta energy: -36.833
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -484.517568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.517568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.036332 (E_RNA)
where:
Base-Base interactions energy: -345.378
where: short stacking energy: -128.878
Base-Backbone interact. energy: -0.591
local terms energy: -139.507054
where:
bonds (distance) C4'-P energy: -28.477
bonds (distance) P-C4' energy: -32.725
flat angles C4'-P-C4' energy: -29.100
flat angles P-C4'-P energy: -15.895
tors. eta vs tors. theta energy: -33.310
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -470.715708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.715708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.815284 (E_RNA)
where:
Base-Base interactions energy: -341.053
where: short stacking energy: -131.579
Base-Backbone interact. energy: -0.416
local terms energy: -130.346547
where:
bonds (distance) C4'-P energy: -26.616
bonds (distance) P-C4' energy: -23.937
flat angles C4'-P-C4' energy: -26.923
flat angles P-C4'-P energy: -19.512
tors. eta vs tors. theta energy: -33.358
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -457.559240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.559240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.320987 (E_RNA)
where:
Base-Base interactions energy: -339.065
where: short stacking energy: -126.861
Base-Backbone interact. energy: 2.662
local terms energy: -122.918232
where:
bonds (distance) C4'-P energy: -23.017
bonds (distance) P-C4' energy: -30.796
flat angles C4'-P-C4' energy: -22.602
flat angles P-C4'-P energy: -13.680
tors. eta vs tors. theta energy: -32.823
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -589.823927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.823927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.860773 (E_RNA)
where:
Base-Base interactions energy: -431.697
where: short stacking energy: -175.062
Base-Backbone interact. energy: -0.270
local terms energy: -157.893328
where:
bonds (distance) C4'-P energy: -27.962
bonds (distance) P-C4' energy: -26.717
flat angles C4'-P-C4' energy: -30.711
flat angles P-C4'-P energy: -24.320
tors. eta vs tors. theta energy: -48.183
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: 255
Temperature: 0.950000
Total energy: -570.424931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.424931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.610138 (E_RNA)
where:
Base-Base interactions energy: -412.018
where: short stacking energy: -160.527
Base-Backbone interact. energy: -0.059
local terms energy: -158.533470
where:
bonds (distance) C4'-P energy: -27.228
bonds (distance) P-C4' energy: -22.681
flat angles C4'-P-C4' energy: -33.927
flat angles P-C4'-P energy: -28.198
tors. eta vs tors. theta energy: -46.499
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: 8
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -560.347162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.347162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.537946 (E_RNA)
where:
Base-Base interactions energy: -411.354
where: short stacking energy: -160.094
Base-Backbone interact. energy: -0.413
local terms energy: -149.984926
where:
bonds (distance) C4'-P energy: -22.700
bonds (distance) P-C4' energy: -23.216
flat angles C4'-P-C4' energy: -31.827
flat angles P-C4'-P energy: -25.116
tors. eta vs tors. theta energy: -47.127
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -529.571324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.571324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.249239 (E_RNA)
where:
Base-Base interactions energy: -379.768
where: short stacking energy: -145.051
Base-Backbone interact. energy: 1.442
local terms energy: -151.923248
where:
bonds (distance) C4'-P energy: -27.677
bonds (distance) P-C4' energy: -31.479
flat angles C4'-P-C4' energy: -32.933
flat angles P-C4'-P energy: -22.088
tors. eta vs tors. theta energy: -37.747
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: 5, replica: 1
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -549.438931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.438931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.611967 (E_RNA)
where:
Base-Base interactions energy: -407.991
where: short stacking energy: -162.108
Base-Backbone interact. energy: -0.084
local terms energy: -141.536999
where:
bonds (distance) C4'-P energy: -24.493
bonds (distance) P-C4' energy: -20.017
flat angles C4'-P-C4' energy: -35.984
flat angles P-C4'-P energy: -13.711
tors. eta vs tors. theta energy: -47.332
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: 9
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -497.682377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.682377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.781428 (E_RNA)
where:
Base-Base interactions energy: -368.201
where: short stacking energy: -141.569
Base-Backbone interact. energy: -0.702
local terms energy: -130.878851
where:
bonds (distance) C4'-P energy: -28.054
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -28.434
flat angles P-C4'-P energy: -19.815
tors. eta vs tors. theta energy: -35.624
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -500.644394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.644394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.893297 (E_RNA)
where:
Base-Base interactions energy: -367.314
where: short stacking energy: -138.047
Base-Backbone interact. energy: -0.161
local terms energy: -133.418604
where:
bonds (distance) C4'-P energy: -29.161
bonds (distance) P-C4' energy: -21.476
flat angles C4'-P-C4' energy: -29.618
flat angles P-C4'-P energy: -16.897
tors. eta vs tors. theta energy: -36.267
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: 8, replica: 10
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -476.483885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.483885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.917423 (E_RNA)
where:
Base-Base interactions energy: -354.965
where: short stacking energy: -135.209
Base-Backbone interact. energy: 2.214
local terms energy: -125.167180
where:
bonds (distance) C4'-P energy: -16.665
bonds (distance) P-C4' energy: -24.474
flat angles C4'-P-C4' energy: -28.198
flat angles P-C4'-P energy: -21.389
tors. eta vs tors. theta energy: -34.443
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -473.208619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.208619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.340091 (E_RNA)
where:
Base-Base interactions energy: -351.002
where: short stacking energy: -137.728
Base-Backbone interact. energy: -0.218
local terms energy: -123.184317
where:
bonds (distance) C4'-P energy: -24.646
bonds (distance) P-C4' energy: -30.928
flat angles C4'-P-C4' energy: -25.697
flat angles P-C4'-P energy: -8.181
tors. eta vs tors. theta energy: -33.733
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -438.375766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.375766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.221241 (E_RNA)
where:
Base-Base interactions energy: -316.679
where: short stacking energy: -117.928
Base-Backbone interact. energy: 0.871
local terms energy: -127.413510
where:
bonds (distance) C4'-P energy: -23.831
bonds (distance) P-C4' energy: -27.733
flat angles C4'-P-C4' energy: -26.102
flat angles P-C4'-P energy: -17.785
tors. eta vs tors. theta energy: -31.963
Dist. restrs. and SS energy: 4.845 (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: 3
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -585.896970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.896970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.123778 (E_RNA)
where:
Base-Base interactions energy: -422.829
where: short stacking energy: -162.874
Base-Backbone interact. energy: -0.589
local terms energy: -162.705561
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -32.098
flat angles C4'-P-C4' energy: -29.817
flat angles P-C4'-P energy: -23.938
tors. eta vs tors. theta energy: -48.449
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: 7
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -570.915519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.915519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.056690 (E_RNA)
where:
Base-Base interactions energy: -414.591
where: short stacking energy: -165.893
Base-Backbone interact. energy: -0.091
local terms energy: -156.374709
where:
bonds (distance) C4'-P energy: -31.331
bonds (distance) P-C4' energy: -32.894
flat angles C4'-P-C4' energy: -27.937
flat angles P-C4'-P energy: -18.418
tors. eta vs tors. theta energy: -45.794
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -578.053063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.053063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.349727 (E_RNA)
where:
Base-Base interactions energy: -418.481
where: short stacking energy: -170.745
Base-Backbone interact. energy: -0.123
local terms energy: -159.746258
where:
bonds (distance) C4'-P energy: -28.185
bonds (distance) P-C4' energy: -27.351
flat angles C4'-P-C4' energy: -30.823
flat angles P-C4'-P energy: -22.274
tors. eta vs tors. theta energy: -51.112
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: 5
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -527.209537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.209537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.969953 (E_RNA)
where:
Base-Base interactions energy: -387.762
where: short stacking energy: -144.763
Base-Backbone interact. energy: 2.031
local terms energy: -142.238308
where:
bonds (distance) C4'-P energy: -31.769
bonds (distance) P-C4' energy: -26.822
flat angles C4'-P-C4' energy: -28.478
flat angles P-C4'-P energy: -17.486
tors. eta vs tors. theta energy: -37.683
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: 1
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -549.943342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.943342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.055853 (E_RNA)
where:
Base-Base interactions energy: -409.751
where: short stacking energy: -157.834
Base-Backbone interact. energy: -0.578
local terms energy: -139.726619
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -20.256
flat angles C4'-P-C4' energy: -30.125
flat angles P-C4'-P energy: -19.842
tors. eta vs tors. theta energy: -44.105
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -500.658639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.658639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.451583 (E_RNA)
where:
Base-Base interactions energy: -365.214
where: short stacking energy: -140.216
Base-Backbone interact. energy: -0.169
local terms energy: -139.068521
where:
bonds (distance) C4'-P energy: -23.702
bonds (distance) P-C4' energy: -28.718
flat angles C4'-P-C4' energy: -29.392
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -36.665
Dist. restrs. and SS energy: 3.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -492.233667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.233667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.947459 (E_RNA)
where:
Base-Base interactions energy: -356.917
where: short stacking energy: -131.526
Base-Backbone interact. energy: -1.026
local terms energy: -135.004307
where:
bonds (distance) C4'-P energy: -24.071
bonds (distance) P-C4' energy: -29.218
flat angles C4'-P-C4' energy: -26.345
flat angles P-C4'-P energy: -19.384
tors. eta vs tors. theta energy: -35.986
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -512.650816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.650816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.014049 (E_RNA)
where:
Base-Base interactions energy: -377.009
where: short stacking energy: -138.593
Base-Backbone interact. energy: -0.599
local terms energy: -135.406394
where:
bonds (distance) C4'-P energy: -23.310
bonds (distance) P-C4' energy: -27.541
flat angles C4'-P-C4' energy: -28.184
flat angles P-C4'-P energy: -21.114
tors. eta vs tors. theta energy: -35.258
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: 4
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -454.976769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.976769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.391968 (E_RNA)
where:
Base-Base interactions energy: -341.238
where: short stacking energy: -123.931
Base-Backbone interact. energy: -0.810
local terms energy: -114.695169
where:
bonds (distance) C4'-P energy: -16.731
bonds (distance) P-C4' energy: -32.110
flat angles C4'-P-C4' energy: -17.518
flat angles P-C4'-P energy: -12.452
tors. eta vs tors. theta energy: -35.884
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -457.464285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.464285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.009264 (E_RNA)
where:
Base-Base interactions energy: -333.296
where: short stacking energy: -124.829
Base-Backbone interact. energy: 0.071
local terms energy: -127.784500
where:
bonds (distance) C4'-P energy: -25.776
bonds (distance) P-C4' energy: -22.793
flat angles C4'-P-C4' energy: -29.058
flat angles P-C4'-P energy: -17.061
tors. eta vs tors. theta energy: -33.096
Dist. restrs. and SS energy: 3.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -580.056108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.056108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.561363 (E_RNA)
where:
Base-Base interactions energy: -416.292
where: short stacking energy: -164.314
Base-Backbone interact. energy: -0.447
local terms energy: -163.822205
where:
bonds (distance) C4'-P energy: -27.088
bonds (distance) P-C4' energy: -31.254
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -23.856
tors. eta vs tors. theta energy: -49.150
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -590.126225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.126225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.448099 (E_RNA)
where:
Base-Base interactions energy: -424.257
where: short stacking energy: -168.910
Base-Backbone interact. energy: -0.130
local terms energy: -166.060276
where:
bonds (distance) C4'-P energy: -26.636
bonds (distance) P-C4' energy: -31.435
flat angles C4'-P-C4' energy: -34.601
flat angles P-C4'-P energy: -21.353
tors. eta vs tors. theta energy: -52.036
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: 8
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -571.254056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.254056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.493560 (E_RNA)
where:
Base-Base interactions energy: -416.282
where: short stacking energy: -166.418
Base-Backbone interact. energy: -0.156
local terms energy: -155.806497
where:
bonds (distance) C4'-P energy: -21.385
bonds (distance) P-C4' energy: -25.872
flat angles C4'-P-C4' energy: -35.196
flat angles P-C4'-P energy: -26.927
tors. eta vs tors. theta energy: -46.427
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -563.010269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.010269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.532097 (E_RNA)
where:
Base-Base interactions energy: -411.458
where: short stacking energy: -165.595
Base-Backbone interact. energy: -0.012
local terms energy: -152.061735
where:
bonds (distance) C4'-P energy: -27.158
bonds (distance) P-C4' energy: -24.633
flat angles C4'-P-C4' energy: -28.393
flat angles P-C4'-P energy: -23.590
tors. eta vs tors. theta energy: -48.287
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: 5, replica: 5
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -531.334269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.334269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.949324 (E_RNA)
where:
Base-Base interactions energy: -384.188
where: short stacking energy: -149.193
Base-Backbone interact. energy: -1.788
local terms energy: -146.972556
where:
bonds (distance) C4'-P energy: -27.528
bonds (distance) P-C4' energy: -24.915
flat angles C4'-P-C4' energy: -33.458
flat angles P-C4'-P energy: -19.238
tors. eta vs tors. theta energy: -41.833
Dist. restrs. and SS energy: 1.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -525.450578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.450578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.151103 (E_RNA)
where:
Base-Base interactions energy: -382.620
where: short stacking energy: -148.253
Base-Backbone interact. energy: -0.987
local terms energy: -143.543952
where:
bonds (distance) C4'-P energy: -27.035
bonds (distance) P-C4' energy: -30.527
flat angles C4'-P-C4' energy: -23.402
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -39.640
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -501.563343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.563343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.072193 (E_RNA)
where:
Base-Base interactions energy: -366.958
where: short stacking energy: -141.338
Base-Backbone interact. energy: -1.146
local terms energy: -135.968521
where:
bonds (distance) C4'-P energy: -24.959
bonds (distance) P-C4' energy: -22.050
flat angles C4'-P-C4' energy: -31.074
flat angles P-C4'-P energy: -22.041
tors. eta vs tors. theta energy: -35.845
Dist. restrs. and SS energy: 2.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -487.665034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.665034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.239134 (E_RNA)
where:
Base-Base interactions energy: -369.541
where: short stacking energy: -137.053
Base-Backbone interact. energy: -1.007
local terms energy: -117.691003
where:
bonds (distance) C4'-P energy: -19.660
bonds (distance) P-C4' energy: -16.924
flat angles C4'-P-C4' energy: -22.305
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -36.199
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -467.760236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.760236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.429494 (E_RNA)
where:
Base-Base interactions energy: -340.328
where: short stacking energy: -127.131
Base-Backbone interact. energy: -0.138
local terms energy: -129.479850
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -23.052
flat angles C4'-P-C4' energy: -25.982
flat angles P-C4'-P energy: -17.333
tors. eta vs tors. theta energy: -36.654
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -439.397216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.397216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.753708 (E_RNA)
where:
Base-Base interactions energy: -332.570
where: short stacking energy: -124.677
Base-Backbone interact. energy: -0.171
local terms energy: -108.192207
where:
bonds (distance) C4'-P energy: -19.809
bonds (distance) P-C4' energy: -20.861
flat angles C4'-P-C4' energy: -22.951
flat angles P-C4'-P energy: -8.538
tors. eta vs tors. theta energy: -36.033
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -576.966531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.966531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.519480 (E_RNA)
where:
Base-Base interactions energy: -418.712
where: short stacking energy: -164.348
Base-Backbone interact. energy: -0.001
local terms energy: -158.806558
where:
bonds (distance) C4'-P energy: -21.382
bonds (distance) P-C4' energy: -30.268
flat angles C4'-P-C4' energy: -35.265
flat angles P-C4'-P energy: -25.567
tors. eta vs tors. theta energy: -46.325
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -573.654236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.654236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.854847 (E_RNA)
where:
Base-Base interactions energy: -418.090
where: short stacking energy: -164.110
Base-Backbone interact. energy: -0.001
local terms energy: -156.188583
where:
bonds (distance) C4'-P energy: -23.121
bonds (distance) P-C4' energy: -24.925
flat angles C4'-P-C4' energy: -35.229
flat angles P-C4'-P energy: -23.124
tors. eta vs tors. theta energy: -49.790
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -570.631826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.631826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.979475 (E_RNA)
where:
Base-Base interactions energy: -407.370
where: short stacking energy: -160.151
Base-Backbone interact. energy: -0.043
local terms energy: -163.566434
where:
bonds (distance) C4'-P energy: -32.623
bonds (distance) P-C4' energy: -32.118
flat angles C4'-P-C4' energy: -29.414
flat angles P-C4'-P energy: -21.325
tors. eta vs tors. theta energy: -48.086
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: 1
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -559.779255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.779255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.994309 (E_RNA)
where:
Base-Base interactions energy: -409.977
where: short stacking energy: -164.277
Base-Backbone interact. energy: -0.009
local terms energy: -151.630401
where:
bonds (distance) C4'-P energy: -22.948
bonds (distance) P-C4' energy: -26.245
flat angles C4'-P-C4' energy: -31.034
flat angles P-C4'-P energy: -23.098
tors. eta vs tors. theta energy: -48.305
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -526.679468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.679468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.978973 (E_RNA)
where:
Base-Base interactions energy: -381.445
where: short stacking energy: -148.986
Base-Backbone interact. energy: 0.585
local terms energy: -146.118906
where:
bonds (distance) C4'-P energy: -26.018
bonds (distance) P-C4' energy: -28.890
flat angles C4'-P-C4' energy: -29.940
flat angles P-C4'-P energy: -21.929
tors. eta vs tors. theta energy: -39.342
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: 6, replica: 2
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -511.008820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.008820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.330779 (E_RNA)
where:
Base-Base interactions energy: -386.344
where: short stacking energy: -145.084
Base-Backbone interact. energy: 1.922
local terms energy: -126.908442
where:
bonds (distance) C4'-P energy: -17.773
bonds (distance) P-C4' energy: -25.098
flat angles C4'-P-C4' energy: -26.401
flat angles P-C4'-P energy: -19.039
tors. eta vs tors. theta energy: -38.597
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: 9
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -498.910071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.910071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.289132 (E_RNA)
where:
Base-Base interactions energy: -366.920
where: short stacking energy: -134.112
Base-Backbone interact. energy: -1.129
local terms energy: -131.239717
where:
bonds (distance) C4'-P energy: -24.588
bonds (distance) P-C4' energy: -23.392
flat angles C4'-P-C4' energy: -28.507
flat angles P-C4'-P energy: -16.766
tors. eta vs tors. theta energy: -37.987
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: 10
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -504.810768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.810768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.072439 (E_RNA)
where:
Base-Base interactions energy: -375.671
where: short stacking energy: -138.975
Base-Backbone interact. energy: 0.471
local terms energy: -129.872169
where:
bonds (distance) C4'-P energy: -19.728
bonds (distance) P-C4' energy: -24.837
flat angles C4'-P-C4' energy: -27.513
flat angles P-C4'-P energy: -21.638
tors. eta vs tors. theta energy: -36.156
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -474.825930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.825930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.724698 (E_RNA)
where:
Base-Base interactions energy: -351.919
where: short stacking energy: -134.330
Base-Backbone interact. energy: 5.247
local terms energy: -129.052711
where:
bonds (distance) C4'-P energy: -24.128
bonds (distance) P-C4' energy: -29.537
flat angles C4'-P-C4' energy: -23.584
flat angles P-C4'-P energy: -19.519
tors. eta vs tors. theta energy: -32.285
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: 6
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -470.546302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.546302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.580598 (E_RNA)
where:
Base-Base interactions energy: -345.092
where: short stacking energy: -125.164
Base-Backbone interact. energy: -0.888
local terms energy: -125.600458
where:
bonds (distance) C4'-P energy: -26.148
bonds (distance) P-C4' energy: -24.026
flat angles C4'-P-C4' energy: -27.016
flat angles P-C4'-P energy: -15.397
tors. eta vs tors. theta energy: -33.014
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: 1, replica: 7
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -587.837150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.837150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.952043 (E_RNA)
where:
Base-Base interactions energy: -421.310
where: short stacking energy: -167.672
Base-Backbone interact. energy: -0.305
local terms energy: -166.336988
where:
bonds (distance) C4'-P energy: -27.762
bonds (distance) P-C4' energy: -31.589
flat angles C4'-P-C4' energy: -32.554
flat angles P-C4'-P energy: -24.826
tors. eta vs tors. theta energy: -49.606
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: 2, replica: 8
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -577.828703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.828703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.873059 (E_RNA)
where:
Base-Base interactions energy: -423.505
where: short stacking energy: -164.310
Base-Backbone interact. energy: -0.009
local terms energy: -155.876479
where:
bonds (distance) C4'-P energy: -30.445
bonds (distance) P-C4' energy: -26.096
flat angles C4'-P-C4' energy: -27.254
flat angles P-C4'-P energy: -24.955
tors. eta vs tors. theta energy: -47.127
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -566.549740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.549740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.594346 (E_RNA)
where:
Base-Base interactions energy: -417.313
where: short stacking energy: -160.619
Base-Backbone interact. energy: -0.034
local terms energy: -149.247963
where:
bonds (distance) C4'-P energy: -21.296
bonds (distance) P-C4' energy: -28.371
flat angles C4'-P-C4' energy: -31.285
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -45.684
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -567.267323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.267323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.559696 (E_RNA)
where:
Base-Base interactions energy: -418.978
where: short stacking energy: -168.363
Base-Backbone interact. energy: -0.001
local terms energy: -151.012312
where:
bonds (distance) C4'-P energy: -25.235
bonds (distance) P-C4' energy: -27.199
flat angles C4'-P-C4' energy: -28.596
flat angles P-C4'-P energy: -21.344
tors. eta vs tors. theta energy: -48.638
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -517.085729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.085729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.283434 (E_RNA)
where:
Base-Base interactions energy: -378.286
where: short stacking energy: -141.216
Base-Backbone interact. energy: 1.750
local terms energy: -140.747382
where:
bonds (distance) C4'-P energy: -25.580
bonds (distance) P-C4' energy: -28.669
flat angles C4'-P-C4' energy: -27.955
flat angles P-C4'-P energy: -20.837
tors. eta vs tors. theta energy: -37.706
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -522.171535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.171535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.301759 (E_RNA)
where:
Base-Base interactions energy: -388.298
where: short stacking energy: -146.235
Base-Backbone interact. energy: 1.444
local terms energy: -135.448191
where:
bonds (distance) C4'-P energy: -26.773
bonds (distance) P-C4' energy: -25.192
flat angles C4'-P-C4' energy: -29.346
flat angles P-C4'-P energy: -17.029
tors. eta vs tors. theta energy: -37.108
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -495.662399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.662399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.765227 (E_RNA)
where:
Base-Base interactions energy: -359.150
where: short stacking energy: -122.099
Base-Backbone interact. energy: -0.070
local terms energy: -136.545739
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -32.116
flat angles C4'-P-C4' energy: -29.710
flat angles P-C4'-P energy: -13.140
tors. eta vs tors. theta energy: -32.311
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: 8, replica: 10
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -497.849243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.849243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.277708 (E_RNA)
where:
Base-Base interactions energy: -375.696
where: short stacking energy: -146.392
Base-Backbone interact. energy: -0.677
local terms energy: -121.904783
where:
bonds (distance) C4'-P energy: -18.741
bonds (distance) P-C4' energy: -22.338
flat angles C4'-P-C4' energy: -25.884
flat angles P-C4'-P energy: -18.875
tors. eta vs tors. theta energy: -36.067
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -456.162343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.162343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.429235 (E_RNA)
where:
Base-Base interactions energy: -333.293
where: short stacking energy: -115.104
Base-Backbone interact. energy: 0.112
local terms energy: -124.248030
where:
bonds (distance) C4'-P energy: -10.690
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -26.256
flat angles P-C4'-P energy: -24.382
tors. eta vs tors. theta energy: -33.588
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -455.994972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.994972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.707119 (E_RNA)
where:
Base-Base interactions energy: -330.376
where: short stacking energy: -131.587
Base-Backbone interact. energy: -0.997
local terms energy: -127.745367
where:
bonds (distance) C4'-P energy: -26.348
bonds (distance) P-C4' energy: -18.669
flat angles C4'-P-C4' energy: -30.854
flat angles P-C4'-P energy: -16.238
tors. eta vs tors. theta energy: -35.638
Dist. restrs. and SS energy: 2.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -592.948868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.948868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.207314 (E_RNA)
where:
Base-Base interactions energy: -421.933
where: short stacking energy: -166.440
Base-Backbone interact. energy: -0.001
local terms energy: -171.274058
where:
bonds (distance) C4'-P energy: -29.371
bonds (distance) P-C4' energy: -30.242
flat angles C4'-P-C4' energy: -33.000
flat angles P-C4'-P energy: -29.156
tors. eta vs tors. theta energy: -49.504
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: 2, replica: 8
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -585.201750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.201750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.286316 (E_RNA)
where:
Base-Base interactions energy: -424.317
where: short stacking energy: -164.791
Base-Backbone interact. energy: -0.042
local terms energy: -160.927890
where:
bonds (distance) C4'-P energy: -31.232
bonds (distance) P-C4' energy: -21.793
flat angles C4'-P-C4' energy: -32.408
flat angles P-C4'-P energy: -27.333
tors. eta vs tors. theta energy: -48.161
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -564.813598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.813598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.877380 (E_RNA)
where:
Base-Base interactions energy: -415.651
where: short stacking energy: -165.452
Base-Backbone interact. energy: -0.005
local terms energy: -150.404699
where:
bonds (distance) C4'-P energy: -17.458
bonds (distance) P-C4' energy: -26.559
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -29.109
tors. eta vs tors. theta energy: -47.156
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -569.983047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.983047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.187272 (E_RNA)
where:
Base-Base interactions energy: -414.568
where: short stacking energy: -161.075
Base-Backbone interact. energy: -0.123
local terms energy: -155.495649
where:
bonds (distance) C4'-P energy: -24.445
bonds (distance) P-C4' energy: -26.501
flat angles C4'-P-C4' energy: -28.938
flat angles P-C4'-P energy: -25.762
tors. eta vs tors. theta energy: -49.849
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: 9
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -518.478049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.478049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.212701 (E_RNA)
where:
Base-Base interactions energy: -386.058
where: short stacking energy: -133.587
Base-Backbone interact. energy: 1.965
local terms energy: -135.120066
where:
bonds (distance) C4'-P energy: -20.974
bonds (distance) P-C4' energy: -29.410
flat angles C4'-P-C4' energy: -27.690
flat angles P-C4'-P energy: -20.005
tors. eta vs tors. theta energy: -37.041
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -516.630623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.630623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.709474 (E_RNA)
where:
Base-Base interactions energy: -383.650
where: short stacking energy: -141.829
Base-Backbone interact. energy: 2.978
local terms energy: -137.038083
where:
bonds (distance) C4'-P energy: -22.468
bonds (distance) P-C4' energy: -23.602
flat angles C4'-P-C4' energy: -32.268
flat angles P-C4'-P energy: -23.650
tors. eta vs tors. theta energy: -35.049
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: 7, replica: 2
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -504.314153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.314153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.938241 (E_RNA)
where:
Base-Base interactions energy: -367.227
where: short stacking energy: -133.553
Base-Backbone interact. energy: 0.375
local terms energy: -138.085368
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -24.909
flat angles C4'-P-C4' energy: -30.080
flat angles P-C4'-P energy: -21.765
tors. eta vs tors. theta energy: -34.791
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: 8, replica: 10
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -487.282687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.282687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.915979 (E_RNA)
where:
Base-Base interactions energy: -359.735
where: short stacking energy: -135.053
Base-Backbone interact. energy: 1.136
local terms energy: -129.317413
where:
bonds (distance) C4'-P energy: -31.135
bonds (distance) P-C4' energy: -21.227
flat angles C4'-P-C4' energy: -27.798
flat angles P-C4'-P energy: -11.936
tors. eta vs tors. theta energy: -37.221
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: 9, replica: 6
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -467.876901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.876901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.028503 (E_RNA)
where:
Base-Base interactions energy: -352.333
where: short stacking energy: -130.862
Base-Backbone interact. energy: -0.310
local terms energy: -118.866941
where:
bonds (distance) C4'-P energy: -18.685
bonds (distance) P-C4' energy: -26.766
flat angles C4'-P-C4' energy: -26.719
flat angles P-C4'-P energy: -13.932
tors. eta vs tors. theta energy: -32.765
Dist. restrs. and SS energy: 3.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -460.842265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.842265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.389303 (E_RNA)
where:
Base-Base interactions energy: -343.396
where: short stacking energy: -128.155
Base-Backbone interact. energy: -0.065
local terms energy: -118.928102
where:
bonds (distance) C4'-P energy: -25.030
bonds (distance) P-C4' energy: -16.926
flat angles C4'-P-C4' energy: -29.609
flat angles P-C4'-P energy: -16.004
tors. eta vs tors. theta energy: -31.358
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -591.712027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.712027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.931219 (E_RNA)
where:
Base-Base interactions energy: -424.706
where: short stacking energy: -168.265
Base-Backbone interact. energy: -0.001
local terms energy: -167.223900
where:
bonds (distance) C4'-P energy: -24.937
bonds (distance) P-C4' energy: -29.918
flat angles C4'-P-C4' energy: -35.854
flat angles P-C4'-P energy: -26.289
tors. eta vs tors. theta energy: -50.226
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -572.482289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.482289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.648978 (E_RNA)
where:
Base-Base interactions energy: -410.688
where: short stacking energy: -161.070
Base-Backbone interact. energy: -0.000
local terms energy: -161.960840
where:
bonds (distance) C4'-P energy: -27.116
bonds (distance) P-C4' energy: -30.044
flat angles C4'-P-C4' energy: -32.876
flat angles P-C4'-P energy: -23.271
tors. eta vs tors. theta energy: -48.654
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: 1
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -567.136774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.136774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.386213 (E_RNA)
where:
Base-Base interactions energy: -412.205
where: short stacking energy: -163.719
Base-Backbone interact. energy: -0.010
local terms energy: -155.171585
where:
bonds (distance) C4'-P energy: -23.416
bonds (distance) P-C4' energy: -28.261
flat angles C4'-P-C4' energy: -33.898
flat angles P-C4'-P energy: -20.696
tors. eta vs tors. theta energy: -48.901
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: 3
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -559.925611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.925611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.086169 (E_RNA)
where:
Base-Base interactions energy: -408.975
where: short stacking energy: -158.210
Base-Backbone interact. energy: -0.002
local terms energy: -151.108756
where:
bonds (distance) C4'-P energy: -26.020
bonds (distance) P-C4' energy: -24.006
flat angles C4'-P-C4' energy: -33.642
flat angles P-C4'-P energy: -20.293
tors. eta vs tors. theta energy: -47.147
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -518.244638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.244638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.617834 (E_RNA)
where:
Base-Base interactions energy: -381.438
where: short stacking energy: -144.555
Base-Backbone interact. energy: 0.419
local terms energy: -137.599031
where:
bonds (distance) C4'-P energy: -25.161
bonds (distance) P-C4' energy: -27.589
flat angles C4'-P-C4' energy: -31.105
flat angles P-C4'-P energy: -18.922
tors. eta vs tors. theta energy: -34.823
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: 2
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -510.563388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.563388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.941103 (E_RNA)
where:
Base-Base interactions energy: -371.216
where: short stacking energy: -140.253
Base-Backbone interact. energy: 0.487
local terms energy: -140.212883
where:
bonds (distance) C4'-P energy: -30.925
bonds (distance) P-C4' energy: -26.521
flat angles C4'-P-C4' energy: -28.285
flat angles P-C4'-P energy: -18.773
tors. eta vs tors. theta energy: -35.709
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: 5
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -509.671859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.671859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.952457 (E_RNA)
where:
Base-Base interactions energy: -373.201
where: short stacking energy: -141.007
Base-Backbone interact. energy: 0.725
local terms energy: -138.476531
where:
bonds (distance) C4'-P energy: -25.613
bonds (distance) P-C4' energy: -24.072
flat angles C4'-P-C4' energy: -25.890
flat angles P-C4'-P energy: -22.746
tors. eta vs tors. theta energy: -40.156
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -492.852862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.852862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.430557 (E_RNA)
where:
Base-Base interactions energy: -369.066
where: short stacking energy: -134.377
Base-Backbone interact. energy: -1.687
local terms energy: -123.293090
where:
bonds (distance) C4'-P energy: -24.645
bonds (distance) P-C4' energy: -16.008
flat angles C4'-P-C4' energy: -24.752
flat angles P-C4'-P energy: -22.310
tors. eta vs tors. theta energy: -35.578
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -481.919518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.919518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.986215 (E_RNA)
where:
Base-Base interactions energy: -362.270
where: short stacking energy: -132.510
Base-Backbone interact. energy: 0.504
local terms energy: -121.220471
where:
bonds (distance) C4'-P energy: -25.916
bonds (distance) P-C4' energy: -21.288
flat angles C4'-P-C4' energy: -23.100
flat angles P-C4'-P energy: -18.008
tors. eta vs tors. theta energy: -32.908
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -444.417621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.417621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.700676 (E_RNA)
where:
Base-Base interactions energy: -327.192
where: short stacking energy: -115.433
Base-Backbone interact. energy: -0.420
local terms energy: -119.569991
where:
bonds (distance) C4'-P energy: -23.768
bonds (distance) P-C4' energy: -21.961
flat angles C4'-P-C4' energy: -25.585
flat angles P-C4'-P energy: -13.589
tors. eta vs tors. theta energy: -34.667
Dist. restrs. and SS energy: 2.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -593.295732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.295732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.427685 (E_RNA)
where:
Base-Base interactions energy: -428.545
where: short stacking energy: -174.061
Base-Backbone interact. energy: -0.001
local terms energy: -164.881348
where:
bonds (distance) C4'-P energy: -23.525
bonds (distance) P-C4' energy: -29.878
flat angles C4'-P-C4' energy: -34.726
flat angles P-C4'-P energy: -22.517
tors. eta vs tors. theta energy: -54.235
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: 8
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -576.109682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.109682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.544367 (E_RNA)
where:
Base-Base interactions energy: -417.131
where: short stacking energy: -167.025
Base-Backbone interact. energy: -0.004
local terms energy: -159.409380
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -24.739
flat angles C4'-P-C4' energy: -35.360
flat angles P-C4'-P energy: -23.363
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -560.010620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.010620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.533333 (E_RNA)
where:
Base-Base interactions energy: -408.395
where: short stacking energy: -158.458
Base-Backbone interact. energy: -0.710
local terms energy: -152.261945
where:
bonds (distance) C4'-P energy: -24.745
bonds (distance) P-C4' energy: -27.633
flat angles C4'-P-C4' energy: -29.189
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -47.443
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -557.316031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.316031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.402244 (E_RNA)
where:
Base-Base interactions energy: -398.797
where: short stacking energy: -152.664
Base-Backbone interact. energy: -0.894
local terms energy: -157.711944
where:
bonds (distance) C4'-P energy: -29.737
bonds (distance) P-C4' energy: -24.286
flat angles C4'-P-C4' energy: -33.353
flat angles P-C4'-P energy: -23.299
tors. eta vs tors. theta energy: -47.037
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: 5, replica: 9
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -519.233347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.233347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.201650 (E_RNA)
where:
Base-Base interactions energy: -384.597
where: short stacking energy: -141.304
Base-Backbone interact. energy: 0.001
local terms energy: -135.605966
where:
bonds (distance) C4'-P energy: -21.880
bonds (distance) P-C4' energy: -26.385
flat angles C4'-P-C4' energy: -33.816
flat angles P-C4'-P energy: -19.031
tors. eta vs tors. theta energy: -34.493
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: 6, replica: 2
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -520.265202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.265202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.867956 (E_RNA)
where:
Base-Base interactions energy: -376.007
where: short stacking energy: -141.156
Base-Backbone interact. energy: 0.425
local terms energy: -145.286143
where:
bonds (distance) C4'-P energy: -24.334
bonds (distance) P-C4' energy: -27.595
flat angles C4'-P-C4' energy: -35.355
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -34.025
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: 5
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -503.222608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.222608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.061751 (E_RNA)
where:
Base-Base interactions energy: -375.456
where: short stacking energy: -137.782
Base-Backbone interact. energy: 2.178
local terms energy: -130.782934
where:
bonds (distance) C4'-P energy: -18.791
bonds (distance) P-C4' energy: -22.288
flat angles C4'-P-C4' energy: -31.804
flat angles P-C4'-P energy: -18.246
tors. eta vs tors. theta energy: -39.654
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -468.811596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.811596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.812552 (E_RNA)
where:
Base-Base interactions energy: -357.061
where: short stacking energy: -135.183
Base-Backbone interact. energy: -1.600
local terms energy: -111.150999
where:
bonds (distance) C4'-P energy: -15.933
bonds (distance) P-C4' energy: -29.120
flat angles C4'-P-C4' energy: -24.912
flat angles P-C4'-P energy: -8.976
tors. eta vs tors. theta energy: -32.210
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -483.568320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.568320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.820391 (E_RNA)
where:
Base-Base interactions energy: -371.335
where: short stacking energy: -144.209
Base-Backbone interact. energy: 2.766
local terms energy: -116.251375
where:
bonds (distance) C4'-P energy: -14.595
bonds (distance) P-C4' energy: -20.270
flat angles C4'-P-C4' energy: -22.757
flat angles P-C4'-P energy: -22.466
tors. eta vs tors. theta energy: -36.164
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -457.952855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.952855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.361920 (E_RNA)
where:
Base-Base interactions energy: -333.584
where: short stacking energy: -126.442
Base-Backbone interact. energy: -0.524
local terms energy: -129.457060
where:
bonds (distance) C4'-P energy: -19.632
bonds (distance) P-C4' energy: -24.675
flat angles C4'-P-C4' energy: -31.235
flat angles P-C4'-P energy: -19.534
tors. eta vs tors. theta energy: -34.382
Dist. restrs. and SS energy: 4.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -597.898172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.898172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.191333 (E_RNA)
where:
Base-Base interactions energy: -425.832
where: short stacking energy: -172.244
Base-Backbone interact. energy: -0.002
local terms energy: -172.357631
where:
bonds (distance) C4'-P energy: -29.861
bonds (distance) P-C4' energy: -26.015
flat angles C4'-P-C4' energy: -34.722
flat angles P-C4'-P energy: -28.283
tors. eta vs tors. theta energy: -53.476
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: 8
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -572.584797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.584797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.740917 (E_RNA)
where:
Base-Base interactions energy: -415.413
where: short stacking energy: -160.434
Base-Backbone interact. energy: -0.934
local terms energy: -156.462392
where:
bonds (distance) C4'-P energy: -31.390
bonds (distance) P-C4' energy: -24.503
flat angles C4'-P-C4' energy: -33.486
flat angles P-C4'-P energy: -22.737
tors. eta vs tors. theta energy: -44.346
Dist. restrs. and SS energy: 0.156 (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: 1
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -569.430629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.430629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.574705 (E_RNA)
where:
Base-Base interactions energy: -414.652
where: short stacking energy: -162.577
Base-Backbone interact. energy: -0.182
local terms energy: -157.138949
where:
bonds (distance) C4'-P energy: -29.705
bonds (distance) P-C4' energy: -29.629
flat angles C4'-P-C4' energy: -30.201
flat angles P-C4'-P energy: -17.292
tors. eta vs tors. theta energy: -50.311
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.398 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -572.057222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.057222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.541380 (E_RNA)
where:
Base-Base interactions energy: -417.118
where: short stacking energy: -162.457
Base-Backbone interact. energy: -0.036
local terms energy: -155.386992
where:
bonds (distance) C4'-P energy: -21.481
bonds (distance) P-C4' energy: -23.013
flat angles C4'-P-C4' energy: -35.391
flat angles P-C4'-P energy: -26.038
tors. eta vs tors. theta energy: -49.464
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -525.836487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.836487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.058526 (E_RNA)
where:
Base-Base interactions energy: -394.067
where: short stacking energy: -143.020
Base-Backbone interact. energy: -0.266
local terms energy: -131.725638
where:
bonds (distance) C4'-P energy: -22.753
bonds (distance) P-C4' energy: -23.880
flat angles C4'-P-C4' energy: -30.658
flat angles P-C4'-P energy: -19.905
tors. eta vs tors. theta energy: -34.530
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: 2
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -509.591958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.591958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.730378 (E_RNA)
where:
Base-Base interactions energy: -373.311
where: short stacking energy: -143.936
Base-Backbone interact. energy: -0.357
local terms energy: -136.062480
where:
bonds (distance) C4'-P energy: -24.857
bonds (distance) P-C4' energy: -24.088
flat angles C4'-P-C4' energy: -29.917
flat angles P-C4'-P energy: -18.262
tors. eta vs tors. theta energy: -38.938
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -480.706814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.706814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.100413 (E_RNA)
where:
Base-Base interactions energy: -355.702
where: short stacking energy: -129.180
Base-Backbone interact. energy: 0.089
local terms energy: -128.487076
where:
bonds (distance) C4'-P energy: -15.867
bonds (distance) P-C4' energy: -24.396
flat angles C4'-P-C4' energy: -30.035
flat angles P-C4'-P energy: -20.915
tors. eta vs tors. theta energy: -37.274
Dist. restrs. and SS energy: 3.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -498.684472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.684472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.064478 (E_RNA)
where:
Base-Base interactions energy: -381.922
where: short stacking energy: -137.869
Base-Backbone interact. energy: 3.890
local terms energy: -121.032673
where:
bonds (distance) C4'-P energy: -21.485
bonds (distance) P-C4' energy: -15.763
flat angles C4'-P-C4' energy: -26.923
flat angles P-C4'-P energy: -18.985
tors. eta vs tors. theta energy: -37.877
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: 9, replica: 6
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -473.109476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.109476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.718973 (E_RNA)
where:
Base-Base interactions energy: -345.242
where: short stacking energy: -121.118
Base-Backbone interact. energy: -0.865
local terms energy: -128.612541
where:
bonds (distance) C4'-P energy: -16.451
bonds (distance) P-C4' energy: -27.954
flat angles C4'-P-C4' energy: -34.373
flat angles P-C4'-P energy: -13.943
tors. eta vs tors. theta energy: -35.891
Dist. restrs. and SS energy: 1.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -460.752783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.752783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.455876 (E_RNA)
where:
Base-Base interactions energy: -332.631
where: short stacking energy: -130.218
Base-Backbone interact. energy: -1.306
local terms energy: -132.998789
where:
bonds (distance) C4'-P energy: -25.646
bonds (distance) P-C4' energy: -26.069
flat angles C4'-P-C4' energy: -31.475
flat angles P-C4'-P energy: -17.644
tors. eta vs tors. theta energy: -32.164
Dist. restrs. and SS energy: 5.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -602.666825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.666825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.047745 (E_RNA)
where:
Base-Base interactions energy: -426.301
where: short stacking energy: -167.352
Base-Backbone interact. energy: -0.061
local terms energy: -176.685706
where:
bonds (distance) C4'-P energy: -31.658
bonds (distance) P-C4' energy: -33.868
flat angles C4'-P-C4' energy: -36.878
flat angles P-C4'-P energy: -23.562
tors. eta vs tors. theta energy: -50.720
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: 8
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -572.497177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.497177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.776018 (E_RNA)
where:
Base-Base interactions energy: -412.177
where: short stacking energy: -161.106
Base-Backbone interact. energy: -0.004
local terms energy: -160.608122
where:
bonds (distance) C4'-P energy: -29.854
bonds (distance) P-C4' energy: -28.618
flat angles C4'-P-C4' energy: -29.095
flat angles P-C4'-P energy: -23.019
tors. eta vs tors. theta energy: -50.022
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -566.656502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.656502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.811640 (E_RNA)
where:
Base-Base interactions energy: -412.169
where: short stacking energy: -163.583
Base-Backbone interact. energy: -0.127
local terms energy: -154.562194
where:
bonds (distance) C4'-P energy: -30.227
bonds (distance) P-C4' energy: -22.844
flat angles C4'-P-C4' energy: -33.018
flat angles P-C4'-P energy: -22.690
tors. eta vs tors. theta energy: -45.783
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -557.313719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.313719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.514378 (E_RNA)
where:
Base-Base interactions energy: -412.626
where: short stacking energy: -159.902
Base-Backbone interact. energy: 1.197
local terms energy: -146.085321
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -25.069
flat angles C4'-P-C4' energy: -30.525
flat angles P-C4'-P energy: -19.691
tors. eta vs tors. theta energy: -41.619
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -525.949443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.949443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.217487 (E_RNA)
where:
Base-Base interactions energy: -388.318
where: short stacking energy: -148.393
Base-Backbone interact. energy: 3.013
local terms energy: -140.913073
where:
bonds (distance) C4'-P energy: -22.201
bonds (distance) P-C4' energy: -30.793
flat angles C4'-P-C4' energy: -30.861
flat angles P-C4'-P energy: -20.321
tors. eta vs tors. theta energy: -36.737
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: 9
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -510.704474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.704474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.140196 (E_RNA)
where:
Base-Base interactions energy: -373.864
where: short stacking energy: -144.144
Base-Backbone interact. energy: 3.323
local terms energy: -141.599488
where:
bonds (distance) C4'-P energy: -21.645
bonds (distance) P-C4' energy: -24.698
flat angles C4'-P-C4' energy: -33.061
flat angles P-C4'-P energy: -22.619
tors. eta vs tors. theta energy: -39.578
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -508.124615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.124615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.164597 (E_RNA)
where:
Base-Base interactions energy: -373.099
where: short stacking energy: -138.269
Base-Backbone interact. energy: 1.874
local terms energy: -137.939006
where:
bonds (distance) C4'-P energy: -21.523
bonds (distance) P-C4' energy: -31.885
flat angles C4'-P-C4' energy: -25.814
flat angles P-C4'-P energy: -22.523
tors. eta vs tors. theta energy: -36.194
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -490.397009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.397009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.137294 (E_RNA)
where:
Base-Base interactions energy: -368.901
where: short stacking energy: -131.756
Base-Backbone interact. energy: -1.058
local terms energy: -121.178128
where:
bonds (distance) C4'-P energy: -17.362
bonds (distance) P-C4' energy: -26.874
flat angles C4'-P-C4' energy: -23.969
flat angles P-C4'-P energy: -19.225
tors. eta vs tors. theta energy: -33.748
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -467.101528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.101528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.889279 (E_RNA)
where:
Base-Base interactions energy: -349.738
where: short stacking energy: -128.269
Base-Backbone interact. energy: 2.594
local terms energy: -123.595023
where:
bonds (distance) C4'-P energy: -28.386
bonds (distance) P-C4' energy: -21.875
flat angles C4'-P-C4' energy: -25.487
flat angles P-C4'-P energy: -17.231
tors. eta vs tors. theta energy: -30.616
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -440.406243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.406243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.980466 (E_RNA)
where:
Base-Base interactions energy: -324.789
where: short stacking energy: -118.514
Base-Backbone interact. energy: -1.528
local terms energy: -120.702088
where:
bonds (distance) C4'-P energy: -20.272
bonds (distance) P-C4' energy: -23.404
flat angles C4'-P-C4' energy: -25.697
flat angles P-C4'-P energy: -16.155
tors. eta vs tors. theta energy: -35.174
Dist. restrs. and SS energy: 3.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.039 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -590.612183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.612183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.989474 (E_RNA)
where:
Base-Base interactions energy: -431.032
where: short stacking energy: -174.930
Base-Backbone interact. energy: -0.005
local terms energy: -159.952463
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -29.016
flat angles C4'-P-C4' energy: -32.044
flat angles P-C4'-P energy: -23.032
tors. eta vs tors. theta energy: -50.760
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -579.889334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.889334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.154165 (E_RNA)
where:
Base-Base interactions energy: -418.489
where: short stacking energy: -169.849
Base-Backbone interact. energy: -0.445
local terms energy: -162.325674
where:
bonds (distance) C4'-P energy: -27.555
bonds (distance) P-C4' energy: -28.540
flat angles C4'-P-C4' energy: -32.866
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -50.963
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -583.554821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.554821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.937778 (E_RNA)
where:
Base-Base interactions energy: -418.115
where: short stacking energy: -167.458
Base-Backbone interact. energy: -0.000
local terms energy: -165.823064
where:
bonds (distance) C4'-P energy: -34.755
bonds (distance) P-C4' energy: -29.241
flat angles C4'-P-C4' energy: -32.080
flat angles P-C4'-P energy: -22.556
tors. eta vs tors. theta energy: -47.191
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: 3
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -551.635736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.635736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.015668 (E_RNA)
where:
Base-Base interactions energy: -400.284
where: short stacking energy: -152.847
Base-Backbone interact. energy: -0.000
local terms energy: -151.730968
where:
bonds (distance) C4'-P energy: -22.721
bonds (distance) P-C4' energy: -32.075
flat angles C4'-P-C4' energy: -32.587
flat angles P-C4'-P energy: -20.237
tors. eta vs tors. theta energy: -44.112
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -519.911748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.911748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.444801 (E_RNA)
where:
Base-Base interactions energy: -378.209
where: short stacking energy: -143.338
Base-Backbone interact. energy: -0.817
local terms energy: -141.418810
where:
bonds (distance) C4'-P energy: -27.608
bonds (distance) P-C4' energy: -26.818
flat angles C4'-P-C4' energy: -28.434
flat angles P-C4'-P energy: -24.146
tors. eta vs tors. theta energy: -34.412
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -524.253842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.253842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.677263 (E_RNA)
where:
Base-Base interactions energy: -380.393
where: short stacking energy: -145.737
Base-Backbone interact. energy: -1.435
local terms energy: -142.849819
where:
bonds (distance) C4'-P energy: -25.722
bonds (distance) P-C4' energy: -23.274
flat angles C4'-P-C4' energy: -31.549
flat angles P-C4'-P energy: -24.484
tors. eta vs tors. theta energy: -37.820
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -509.674538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.674538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.124134 (E_RNA)
where:
Base-Base interactions energy: -369.245
where: short stacking energy: -133.948
Base-Backbone interact. energy: -0.955
local terms energy: -139.924685
where:
bonds (distance) C4'-P energy: -22.947
bonds (distance) P-C4' energy: -23.331
flat angles C4'-P-C4' energy: -30.826
flat angles P-C4'-P energy: -25.062
tors. eta vs tors. theta energy: -37.759
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -459.610881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.610881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.475152 (E_RNA)
where:
Base-Base interactions energy: -334.462
where: short stacking energy: -123.269
Base-Backbone interact. energy: -1.254
local terms energy: -124.758965
where:
bonds (distance) C4'-P energy: -24.895
bonds (distance) P-C4' energy: -27.236
flat angles C4'-P-C4' energy: -24.829
flat angles P-C4'-P energy: -12.838
tors. eta vs tors. theta energy: -34.960
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -484.964443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.964443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.941525 (E_RNA)
where:
Base-Base interactions energy: -364.884
where: short stacking energy: -141.317
Base-Backbone interact. energy: 0.435
local terms energy: -122.492478
where:
bonds (distance) C4'-P energy: -17.863
bonds (distance) P-C4' energy: -27.698
flat angles C4'-P-C4' energy: -21.692
flat angles P-C4'-P energy: -18.542
tors. eta vs tors. theta energy: -36.697
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -446.553256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.553256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.135058 (E_RNA)
where:
Base-Base interactions energy: -343.177
where: short stacking energy: -133.137
Base-Backbone interact. energy: 5.627
local terms energy: -110.584629
where:
bonds (distance) C4'-P energy: -27.179
bonds (distance) P-C4' energy: -18.675
flat angles C4'-P-C4' energy: -19.423
flat angles P-C4'-P energy: -13.410
tors. eta vs tors. theta energy: -31.897
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -581.578056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.578056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.758733 (E_RNA)
where:
Base-Base interactions energy: -422.868
where: short stacking energy: -168.341
Base-Backbone interact. energy: -0.006
local terms energy: -158.885332
where:
bonds (distance) C4'-P energy: -22.932
bonds (distance) P-C4' energy: -28.877
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -25.918
tors. eta vs tors. theta energy: -49.720
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: 7
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -573.959377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.959377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.434962 (E_RNA)
where:
Base-Base interactions energy: -410.874
where: short stacking energy: -165.784
Base-Backbone interact. energy: -0.060
local terms energy: -163.500492
where:
bonds (distance) C4'-P energy: -29.065
bonds (distance) P-C4' energy: -31.091
flat angles C4'-P-C4' energy: -33.407
flat angles P-C4'-P energy: -22.570
tors. eta vs tors. theta energy: -47.366
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -577.228122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.228122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.544204 (E_RNA)
where:
Base-Base interactions energy: -408.814
where: short stacking energy: -164.472
Base-Backbone interact. energy: -0.001
local terms energy: -168.729650
where:
bonds (distance) C4'-P energy: -33.073
bonds (distance) P-C4' energy: -31.307
flat angles C4'-P-C4' energy: -30.902
flat angles P-C4'-P energy: -24.029
tors. eta vs tors. theta energy: -49.419
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -560.384994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.384994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.776377 (E_RNA)
where:
Base-Base interactions energy: -404.241
where: short stacking energy: -163.241
Base-Backbone interact. energy: -0.011
local terms energy: -156.524790
where:
bonds (distance) C4'-P energy: -24.720
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -33.429
flat angles P-C4'-P energy: -22.425
tors. eta vs tors. theta energy: -47.804
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -535.896727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.896727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.585882 (E_RNA)
where:
Base-Base interactions energy: -397.580
where: short stacking energy: -146.742
Base-Backbone interact. energy: 1.958
local terms energy: -140.963419
where:
bonds (distance) C4'-P energy: -25.410
bonds (distance) P-C4' energy: -27.608
flat angles C4'-P-C4' energy: -27.331
flat angles P-C4'-P energy: -22.130
tors. eta vs tors. theta energy: -38.485
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -526.557785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.557785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.071196 (E_RNA)
where:
Base-Base interactions energy: -383.028
where: short stacking energy: -151.875
Base-Backbone interact. energy: -0.424
local terms energy: -144.619102
where:
bonds (distance) C4'-P energy: -22.375
bonds (distance) P-C4' energy: -29.622
flat angles C4'-P-C4' energy: -31.072
flat angles P-C4'-P energy: -22.153
tors. eta vs tors. theta energy: -39.398
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -505.483892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.483892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.956156 (E_RNA)
where:
Base-Base interactions energy: -366.298
where: short stacking energy: -134.851
Base-Backbone interact. energy: -0.259
local terms energy: -139.398946
where:
bonds (distance) C4'-P energy: -29.548
bonds (distance) P-C4' energy: -18.341
flat angles C4'-P-C4' energy: -35.261
flat angles P-C4'-P energy: -22.339
tors. eta vs tors. theta energy: -33.909
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -472.099996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.099996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.617579 (E_RNA)
where:
Base-Base interactions energy: -344.521
where: short stacking energy: -119.573
Base-Backbone interact. energy: -0.960
local terms energy: -127.135814
where:
bonds (distance) C4'-P energy: -21.444
bonds (distance) P-C4' energy: -24.416
flat angles C4'-P-C4' energy: -26.334
flat angles P-C4'-P energy: -24.406
tors. eta vs tors. theta energy: -30.536
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -479.687795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.687795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.288903 (E_RNA)
where:
Base-Base interactions energy: -368.994
where: short stacking energy: -135.763
Base-Backbone interact. energy: 4.892
local terms energy: -117.234431
where:
bonds (distance) C4'-P energy: -18.695
bonds (distance) P-C4' energy: -20.712
flat angles C4'-P-C4' energy: -30.625
flat angles P-C4'-P energy: -15.072
tors. eta vs tors. theta energy: -32.130
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -471.007950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.007950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.793795 (E_RNA)
where:
Base-Base interactions energy: -355.992
where: short stacking energy: -129.024
Base-Backbone interact. energy: 1.410
local terms energy: -117.211991
where:
bonds (distance) C4'-P energy: -21.000
bonds (distance) P-C4' energy: -22.871
flat angles C4'-P-C4' energy: -17.014
flat angles P-C4'-P energy: -20.495
tors. eta vs tors. theta energy: -35.832
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -584.454652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.454652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.553509 (E_RNA)
where:
Base-Base interactions energy: -422.931
where: short stacking energy: -168.432
Base-Backbone interact. energy: -0.000
local terms energy: -161.622326
where:
bonds (distance) C4'-P energy: -25.009
bonds (distance) P-C4' energy: -24.497
flat angles C4'-P-C4' energy: -34.492
flat angles P-C4'-P energy: -28.818
tors. eta vs tors. theta energy: -48.806
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -576.543300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.543300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.627345 (E_RNA)
where:
Base-Base interactions energy: -419.449
where: short stacking energy: -166.965
Base-Backbone interact. energy: -0.211
local terms energy: -156.967311
where:
bonds (distance) C4'-P energy: -26.819
bonds (distance) P-C4' energy: -30.716
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -18.824
tors. eta vs tors. theta energy: -50.730
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: 8
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -565.794437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.794437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.450091 (E_RNA)
where:
Base-Base interactions energy: -404.907
where: short stacking energy: -155.107
Base-Backbone interact. energy: -0.011
local terms energy: -161.532182
where:
bonds (distance) C4'-P energy: -26.371
bonds (distance) P-C4' energy: -31.459
flat angles C4'-P-C4' energy: -30.767
flat angles P-C4'-P energy: -24.165
tors. eta vs tors. theta energy: -48.771
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: 4, replica: 2
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -529.187443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.187443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.473748 (E_RNA)
where:
Base-Base interactions energy: -401.665
where: short stacking energy: -152.277
Base-Backbone interact. energy: -0.943
local terms energy: -126.865483
where:
bonds (distance) C4'-P energy: -33.089
bonds (distance) P-C4' energy: -17.946
flat angles C4'-P-C4' energy: -26.306
flat angles P-C4'-P energy: -12.725
tors. eta vs tors. theta energy: -36.800
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: 267
Temperature: 1.100000
Total energy: -559.921189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.921189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.937562 (E_RNA)
where:
Base-Base interactions energy: -409.411
where: short stacking energy: -157.991
Base-Backbone interact. energy: -0.001
local terms energy: -150.525332
where:
bonds (distance) C4'-P energy: -31.119
bonds (distance) P-C4' energy: -21.517
flat angles C4'-P-C4' energy: -25.595
flat angles P-C4'-P energy: -25.064
tors. eta vs tors. theta energy: -47.230
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -526.571149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.571149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.570726 (E_RNA)
where:
Base-Base interactions energy: -392.644
where: short stacking energy: -147.234
Base-Backbone interact. energy: 0.987
local terms energy: -135.913122
where:
bonds (distance) C4'-P energy: -22.539
bonds (distance) P-C4' energy: -27.285
flat angles C4'-P-C4' energy: -27.212
flat angles P-C4'-P energy: -20.441
tors. eta vs tors. theta energy: -38.435
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -501.177707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.177707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.810475 (E_RNA)
where:
Base-Base interactions energy: -374.301
where: short stacking energy: -134.465
Base-Backbone interact. energy: 0.997
local terms energy: -128.506359
where:
bonds (distance) C4'-P energy: -22.495
bonds (distance) P-C4' energy: -27.791
flat angles C4'-P-C4' energy: -31.357
flat angles P-C4'-P energy: -16.007
tors. eta vs tors. theta energy: -30.856
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -479.155884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.155884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.637483 (E_RNA)
where:
Base-Base interactions energy: -358.937
where: short stacking energy: -135.069
Base-Backbone interact. energy: 3.552
local terms energy: -125.327355
where:
bonds (distance) C4'-P energy: -21.824
bonds (distance) P-C4' energy: -27.381
flat angles C4'-P-C4' energy: -22.531
flat angles P-C4'-P energy: -19.499
tors. eta vs tors. theta energy: -34.093
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -456.498963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.498963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.082069 (E_RNA)
where:
Base-Base interactions energy: -337.317
where: short stacking energy: -118.193
Base-Backbone interact. energy: -0.987
local terms energy: -120.869979
where:
bonds (distance) C4'-P energy: -16.370
bonds (distance) P-C4' energy: -26.320
flat angles C4'-P-C4' energy: -23.015
flat angles P-C4'-P energy: -21.191
tors. eta vs tors. theta energy: -33.973
Dist. restrs. and SS energy: 1.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -479.415019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.415019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.293188 (E_RNA)
where:
Base-Base interactions energy: -361.083
where: short stacking energy: -132.185
Base-Backbone interact. energy: 1.131
local terms energy: -120.340417
where:
bonds (distance) C4'-P energy: -20.055
bonds (distance) P-C4' energy: -20.034
flat angles C4'-P-C4' energy: -25.075
flat angles P-C4'-P energy: -17.716
tors. eta vs tors. theta energy: -37.460
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -587.632759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.632759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.769406 (E_RNA)
where:
Base-Base interactions energy: -421.600
where: short stacking energy: -166.613
Base-Backbone interact. energy: -0.297
local terms energy: -165.904778
where:
bonds (distance) C4'-P energy: -28.819
bonds (distance) P-C4' energy: -32.576
flat angles C4'-P-C4' energy: -32.146
flat angles P-C4'-P energy: -22.927
tors. eta vs tors. theta energy: -49.437
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -577.185204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.185204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.417002 (E_RNA)
where:
Base-Base interactions energy: -412.516
where: short stacking energy: -169.337
Base-Backbone interact. energy: -0.042
local terms energy: -164.859363
where:
bonds (distance) C4'-P energy: -28.002
bonds (distance) P-C4' energy: -30.941
flat angles C4'-P-C4' energy: -30.173
flat angles P-C4'-P energy: -24.619
tors. eta vs tors. theta energy: -51.124
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: 8
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -567.438207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.438207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.589729 (E_RNA)
where:
Base-Base interactions energy: -411.775
where: short stacking energy: -163.010
Base-Backbone interact. energy: -0.588
local terms energy: -155.226909
where:
bonds (distance) C4'-P energy: -25.976
bonds (distance) P-C4' energy: -29.446
flat angles C4'-P-C4' energy: -31.758
flat angles P-C4'-P energy: -22.360
tors. eta vs tors. theta energy: -45.687
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -510.745612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.745612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.296325 (E_RNA)
where:
Base-Base interactions energy: -375.251
where: short stacking energy: -145.976
Base-Backbone interact. energy: 1.475
local terms energy: -137.519879
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -25.745
flat angles C4'-P-C4' energy: -29.696
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -32.983
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -525.884804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.884804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.548182 (E_RNA)
where:
Base-Base interactions energy: -376.668
where: short stacking energy: -147.103
Base-Backbone interact. energy: 1.783
local terms energy: -151.663114
where:
bonds (distance) C4'-P energy: -22.245
bonds (distance) P-C4' energy: -32.412
flat angles C4'-P-C4' energy: -33.425
flat angles P-C4'-P energy: -23.586
tors. eta vs tors. theta energy: -39.995
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -537.010198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.010198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.107132 (E_RNA)
where:
Base-Base interactions energy: -397.162
where: short stacking energy: -153.722
Base-Backbone interact. energy: -0.105
local terms energy: -139.840451
where:
bonds (distance) C4'-P energy: -22.682
bonds (distance) P-C4' energy: -25.566
flat angles C4'-P-C4' energy: -28.619
flat angles P-C4'-P energy: -18.369
tors. eta vs tors. theta energy: -44.605
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: 7, replica: 6
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -476.477433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.477433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.307708 (E_RNA)
where:
Base-Base interactions energy: -355.930
where: short stacking energy: -131.524
Base-Backbone interact. energy: -0.422
local terms energy: -124.955293
where:
bonds (distance) C4'-P energy: -22.901
bonds (distance) P-C4' energy: -25.021
flat angles C4'-P-C4' energy: -25.797
flat angles P-C4'-P energy: -16.093
tors. eta vs tors. theta energy: -35.143
Dist. restrs. and SS energy: 4.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -497.954186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.954186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.478235 (E_RNA)
where:
Base-Base interactions energy: -380.000
where: short stacking energy: -144.828
Base-Backbone interact. energy: -1.432
local terms energy: -117.046107
where:
bonds (distance) C4'-P energy: -23.739
bonds (distance) P-C4' energy: -15.576
flat angles C4'-P-C4' energy: -27.169
flat angles P-C4'-P energy: -15.541
tors. eta vs tors. theta energy: -35.021
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -473.744506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.744506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.139108 (E_RNA)
where:
Base-Base interactions energy: -346.162
where: short stacking energy: -137.386
Base-Backbone interact. energy: -0.791
local terms energy: -130.185475
where:
bonds (distance) C4'-P energy: -22.023
bonds (distance) P-C4' energy: -21.935
flat angles C4'-P-C4' energy: -26.548
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -37.068
Dist. restrs. and SS energy: 3.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -428.343668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.343668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.925896 (E_RNA)
where:
Base-Base interactions energy: -310.035
where: short stacking energy: -120.883
Base-Backbone interact. energy: 0.968
local terms energy: -126.858991
where:
bonds (distance) C4'-P energy: -18.178
bonds (distance) P-C4' energy: -27.159
flat angles C4'-P-C4' energy: -29.803
flat angles P-C4'-P energy: -22.498
tors. eta vs tors. theta energy: -29.221
Dist. restrs. and SS energy: 7.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -586.777949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.777949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.971549 (E_RNA)
where:
Base-Base interactions energy: -416.340
where: short stacking energy: -167.525
Base-Backbone interact. energy: -0.004
local terms energy: -170.850707
where:
bonds (distance) C4'-P energy: -24.205
bonds (distance) P-C4' energy: -33.159
flat angles C4'-P-C4' energy: -34.857
flat angles P-C4'-P energy: -26.051
tors. eta vs tors. theta energy: -52.579
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -588.323590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.323590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.594920 (E_RNA)
where:
Base-Base interactions energy: -424.270
where: short stacking energy: -168.913
Base-Backbone interact. energy: -0.282
local terms energy: -164.987666
where:
bonds (distance) C4'-P energy: -30.800
bonds (distance) P-C4' energy: -28.471
flat angles C4'-P-C4' energy: -30.796
flat angles P-C4'-P energy: -24.365
tors. eta vs tors. theta energy: -50.555
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -577.110703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.110703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.562185 (E_RNA)
where:
Base-Base interactions energy: -412.047
where: short stacking energy: -170.259
Base-Backbone interact. energy: -0.042
local terms energy: -165.472696
where:
bonds (distance) C4'-P energy: -31.628
bonds (distance) P-C4' energy: -29.106
flat angles C4'-P-C4' energy: -31.626
flat angles P-C4'-P energy: -25.970
tors. eta vs tors. theta energy: -47.143
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -536.165004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.165004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.193529 (E_RNA)
where:
Base-Base interactions energy: -388.213
where: short stacking energy: -146.196
Base-Backbone interact. energy: -0.854
local terms energy: -147.126460
where:
bonds (distance) C4'-P energy: -29.550
bonds (distance) P-C4' energy: -24.440
flat angles C4'-P-C4' energy: -31.079
flat angles P-C4'-P energy: -24.028
tors. eta vs tors. theta energy: -38.030
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -507.193438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.193438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.012027 (E_RNA)
where:
Base-Base interactions energy: -368.958
where: short stacking energy: -142.583
Base-Backbone interact. energy: -0.999
local terms energy: -139.055179
where:
bonds (distance) C4'-P energy: -20.199
bonds (distance) P-C4' energy: -24.834
flat angles C4'-P-C4' energy: -30.935
flat angles P-C4'-P energy: -24.678
tors. eta vs tors. theta energy: -38.408
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -541.057901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.057901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.132862 (E_RNA)
where:
Base-Base interactions energy: -396.835
where: short stacking energy: -152.755
Base-Backbone interact. energy: -0.322
local terms energy: -143.975194
where:
bonds (distance) C4'-P energy: -26.830
bonds (distance) P-C4' energy: -24.046
flat angles C4'-P-C4' energy: -24.669
flat angles P-C4'-P energy: -23.259
tors. eta vs tors. theta energy: -45.171
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: 7, replica: 6
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -494.824991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.824991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.325455 (E_RNA)
where:
Base-Base interactions energy: -366.465
where: short stacking energy: -140.959
Base-Backbone interact. energy: 0.540
local terms energy: -129.400348
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -22.332
flat angles C4'-P-C4' energy: -30.802
flat angles P-C4'-P energy: -16.099
tors. eta vs tors. theta energy: -33.047
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: 10
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -493.504812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.504812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.459752 (E_RNA)
where:
Base-Base interactions energy: -375.932
where: short stacking energy: -137.337
Base-Backbone interact. energy: -0.002
local terms energy: -118.525594
where:
bonds (distance) C4'-P energy: -19.839
bonds (distance) P-C4' energy: -16.889
flat angles C4'-P-C4' energy: -29.747
flat angles P-C4'-P energy: -16.328
tors. eta vs tors. theta energy: -35.722
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -461.842075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.842075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.240656 (E_RNA)
where:
Base-Base interactions energy: -345.099
where: short stacking energy: -131.149
Base-Backbone interact. energy: -0.702
local terms energy: -117.439648
where:
bonds (distance) C4'-P energy: -31.239
bonds (distance) P-C4' energy: -21.350
flat angles C4'-P-C4' energy: -23.622
flat angles P-C4'-P energy: -13.747
tors. eta vs tors. theta energy: -27.482
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -455.385269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.385269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.312011 (E_RNA)
where:
Base-Base interactions energy: -335.175
where: short stacking energy: -118.636
Base-Backbone interact. energy: -0.655
local terms energy: -122.221749
where:
bonds (distance) C4'-P energy: -20.103
bonds (distance) P-C4' energy: -27.794
flat angles C4'-P-C4' energy: -23.605
flat angles P-C4'-P energy: -20.459
tors. eta vs tors. theta energy: -30.261
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -585.295294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.295294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.769730 (E_RNA)
where:
Base-Base interactions energy: -417.162
where: short stacking energy: -171.777
Base-Backbone interact. energy: -0.003
local terms energy: -168.605059
where:
bonds (distance) C4'-P energy: -30.420
bonds (distance) P-C4' energy: -29.750
flat angles C4'-P-C4' energy: -34.816
flat angles P-C4'-P energy: -23.630
tors. eta vs tors. theta energy: -49.988
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -580.499774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.499774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.651320 (E_RNA)
where:
Base-Base interactions energy: -419.620
where: short stacking energy: -166.608
Base-Backbone interact. energy: -0.314
local terms energy: -160.729181
where:
bonds (distance) C4'-P energy: -22.040
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -33.448
flat angles P-C4'-P energy: -25.649
tors. eta vs tors. theta energy: -50.674
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -577.106837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.106837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.387427 (E_RNA)
where:
Base-Base interactions energy: -413.461
where: short stacking energy: -171.005
Base-Backbone interact. energy: -0.284
local terms energy: -163.642589
where:
bonds (distance) C4'-P energy: -29.419
bonds (distance) P-C4' energy: -29.262
flat angles C4'-P-C4' energy: -32.633
flat angles P-C4'-P energy: -22.950
tors. eta vs tors. theta energy: -49.378
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: 9
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -540.494036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.494036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.614402 (E_RNA)
where:
Base-Base interactions energy: -396.028
where: short stacking energy: -151.469
Base-Backbone interact. energy: 0.329
local terms energy: -144.915288
where:
bonds (distance) C4'-P energy: -23.833
bonds (distance) P-C4' energy: -30.298
flat angles C4'-P-C4' energy: -30.874
flat angles P-C4'-P energy: -19.075
tors. eta vs tors. theta energy: -40.835
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -555.223226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.223226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.388644 (E_RNA)
where:
Base-Base interactions energy: -412.832
where: short stacking energy: -161.561
Base-Backbone interact. energy: -0.051
local terms energy: -142.994279
where:
bonds (distance) C4'-P energy: -23.998
bonds (distance) P-C4' energy: -24.660
flat angles C4'-P-C4' energy: -26.686
flat angles P-C4'-P energy: -20.866
tors. eta vs tors. theta energy: -46.784
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -506.977309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.977309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.584378 (E_RNA)
where:
Base-Base interactions energy: -362.463
where: short stacking energy: -135.344
Base-Backbone interact. energy: 0.207
local terms energy: -145.328200
where:
bonds (distance) C4'-P energy: -23.312
bonds (distance) P-C4' energy: -26.159
flat angles C4'-P-C4' energy: -35.425
flat angles P-C4'-P energy: -22.434
tors. eta vs tors. theta energy: -37.999
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -498.898372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.898372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.301005 (E_RNA)
where:
Base-Base interactions energy: -368.650
where: short stacking energy: -134.850
Base-Backbone interact. energy: -0.440
local terms energy: -131.445252
where:
bonds (distance) C4'-P energy: -18.934
bonds (distance) P-C4' energy: -33.312
flat angles C4'-P-C4' energy: -24.647
flat angles P-C4'-P energy: -18.440
tors. eta vs tors. theta energy: -36.112
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -519.960410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.960410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.028024 (E_RNA)
where:
Base-Base interactions energy: -383.020
where: short stacking energy: -138.231
Base-Backbone interact. energy: -0.612
local terms energy: -136.395790
where:
bonds (distance) C4'-P energy: -25.783
bonds (distance) P-C4' energy: -23.765
flat angles C4'-P-C4' energy: -29.449
flat angles P-C4'-P energy: -20.719
tors. eta vs tors. theta energy: -36.680
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: 9, replica: 5
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -488.866667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.866667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.332021 (E_RNA)
where:
Base-Base interactions energy: -362.846
where: short stacking energy: -131.680
Base-Backbone interact. energy: -0.702
local terms energy: -125.784649
where:
bonds (distance) C4'-P energy: -25.623
bonds (distance) P-C4' energy: -19.089
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -15.854
tors. eta vs tors. theta energy: -33.500
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: 10, replica: 4
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -453.511535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.511535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.383956 (E_RNA)
where:
Base-Base interactions energy: -335.263
where: short stacking energy: -124.510
Base-Backbone interact. energy: -0.060
local terms energy: -120.801887
where:
bonds (distance) C4'-P energy: -19.015
bonds (distance) P-C4' energy: -23.871
flat angles C4'-P-C4' energy: -24.141
flat angles P-C4'-P energy: -21.127
tors. eta vs tors. theta energy: -32.649
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -587.822346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.822346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.499970 (E_RNA)
where:
Base-Base interactions energy: -421.966
where: short stacking energy: -170.454
Base-Backbone interact. energy: -0.741
local terms energy: -165.793018
where:
bonds (distance) C4'-P energy: -28.710
bonds (distance) P-C4' energy: -29.219
flat angles C4'-P-C4' energy: -34.558
flat angles P-C4'-P energy: -23.559
tors. eta vs tors. theta energy: -49.747
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -571.631680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.631680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.129160 (E_RNA)
where:
Base-Base interactions energy: -410.819
where: short stacking energy: -162.787
Base-Backbone interact. energy: -0.994
local terms energy: -160.316513
where:
bonds (distance) C4'-P energy: -25.892
bonds (distance) P-C4' energy: -32.240
flat angles C4'-P-C4' energy: -29.115
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -49.243
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -572.794601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.794601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.100939 (E_RNA)
where:
Base-Base interactions energy: -403.394
where: short stacking energy: -156.657
Base-Backbone interact. energy: -0.287
local terms energy: -169.518795
where:
bonds (distance) C4'-P energy: -28.266
bonds (distance) P-C4' energy: -32.882
flat angles C4'-P-C4' energy: -36.381
flat angles P-C4'-P energy: -24.592
tors. eta vs tors. theta energy: -47.398
Dist. restrs. and SS energy: 0.306 (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: 3
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -559.322451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.322451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.396669 (E_RNA)
where:
Base-Base interactions energy: -413.518
where: short stacking energy: -163.189
Base-Backbone interact. energy: -0.086
local terms energy: -145.927473
where:
bonds (distance) C4'-P energy: -27.304
bonds (distance) P-C4' energy: -22.345
flat angles C4'-P-C4' energy: -28.453
flat angles P-C4'-P energy: -22.227
tors. eta vs tors. theta energy: -45.599
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -534.455592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.455592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.874688 (E_RNA)
where:
Base-Base interactions energy: -383.123
where: short stacking energy: -147.037
Base-Backbone interact. energy: -0.200
local terms energy: -151.551286
where:
bonds (distance) C4'-P energy: -30.663
bonds (distance) P-C4' energy: -29.736
flat angles C4'-P-C4' energy: -29.132
flat angles P-C4'-P energy: -24.728
tors. eta vs tors. theta energy: -37.293
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -508.066092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.066092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.609619 (E_RNA)
where:
Base-Base interactions energy: -374.983
where: short stacking energy: -142.714
Base-Backbone interact. energy: 0.666
local terms energy: -136.025665
where:
bonds (distance) C4'-P energy: -21.116
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -26.877
flat angles P-C4'-P energy: -25.895
tors. eta vs tors. theta energy: -33.756
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -479.055225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.055225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.664643 (E_RNA)
where:
Base-Base interactions energy: -345.614
where: short stacking energy: -126.351
Base-Backbone interact. energy: 0.003
local terms energy: -135.053730
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -26.522
flat angles C4'-P-C4' energy: -26.137
flat angles P-C4'-P energy: -20.680
tors. eta vs tors. theta energy: -35.729
Dist. restrs. and SS energy: 1.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -507.383978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.383978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.529119 (E_RNA)
where:
Base-Base interactions energy: -377.415
where: short stacking energy: -141.293
Base-Backbone interact. energy: -0.220
local terms energy: -130.893538
where:
bonds (distance) C4'-P energy: -22.591
bonds (distance) P-C4' energy: -26.928
flat angles C4'-P-C4' energy: -29.103
flat angles P-C4'-P energy: -13.702
tors. eta vs tors. theta energy: -38.570
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -496.304237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.304237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.279227 (E_RNA)
where:
Base-Base interactions energy: -370.500
where: short stacking energy: -136.304
Base-Backbone interact. energy: -0.393
local terms energy: -126.386236
where:
bonds (distance) C4'-P energy: -26.242
bonds (distance) P-C4' energy: -27.761
flat angles C4'-P-C4' energy: -22.226
flat angles P-C4'-P energy: -18.027
tors. eta vs tors. theta energy: -32.130
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -451.303142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.303142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.818895 (E_RNA)
where:
Base-Base interactions energy: -329.314
where: short stacking energy: -128.804
Base-Backbone interact. energy: 1.421
local terms energy: -126.532806
where:
bonds (distance) C4'-P energy: -22.699
bonds (distance) P-C4' energy: -28.025
flat angles C4'-P-C4' energy: -23.093
flat angles P-C4'-P energy: -18.197
tors. eta vs tors. theta energy: -34.519
Dist. restrs. and SS energy: 1.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -590.655394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.655394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.821040 (E_RNA)
where:
Base-Base interactions energy: -420.608
where: short stacking energy: -165.304
Base-Backbone interact. energy: -0.045
local terms energy: -170.168398
where:
bonds (distance) C4'-P energy: -27.462
bonds (distance) P-C4' energy: -32.744
flat angles C4'-P-C4' energy: -35.208
flat angles P-C4'-P energy: -25.863
tors. eta vs tors. theta energy: -48.891
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: 272
Temperature: 0.950000
Total energy: -580.248214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.248214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.322853 (E_RNA)
where:
Base-Base interactions energy: -414.932
where: short stacking energy: -163.076
Base-Backbone interact. energy: -0.431
local terms energy: -165.066493
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -28.331
flat angles C4'-P-C4' energy: -32.168
flat angles P-C4'-P energy: -24.618
tors. eta vs tors. theta energy: -51.880
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -559.904958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.904958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.044580 (E_RNA)
where:
Base-Base interactions energy: -415.840
where: short stacking energy: -165.479
Base-Backbone interact. energy: -0.066
local terms energy: -144.138829
where:
bonds (distance) C4'-P energy: -21.280
bonds (distance) P-C4' energy: -25.790
flat angles C4'-P-C4' energy: -28.557
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -45.829
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -569.098238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.098238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.228292 (E_RNA)
where:
Base-Base interactions energy: -417.830
where: short stacking energy: -163.026
Base-Backbone interact. energy: -0.001
local terms energy: -152.693422
where:
bonds (distance) C4'-P energy: -22.700
bonds (distance) P-C4' energy: -27.474
flat angles C4'-P-C4' energy: -29.476
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -50.674
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -529.739266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.739266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.976017 (E_RNA)
where:
Base-Base interactions energy: -387.660
where: short stacking energy: -142.077
Base-Backbone interact. energy: -0.703
local terms energy: -141.612273
where:
bonds (distance) C4'-P energy: -32.588
bonds (distance) P-C4' energy: -24.775
flat angles C4'-P-C4' energy: -31.347
flat angles P-C4'-P energy: -18.419
tors. eta vs tors. theta energy: -34.484
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -514.019313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.019313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.721290 (E_RNA)
where:
Base-Base interactions energy: -379.647
where: short stacking energy: -141.440
Base-Backbone interact. energy: -0.648
local terms energy: -134.426300
where:
bonds (distance) C4'-P energy: -23.683
bonds (distance) P-C4' energy: -27.551
flat angles C4'-P-C4' energy: -29.158
flat angles P-C4'-P energy: -20.003
tors. eta vs tors. theta energy: -34.031
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -493.482120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.482120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.113148 (E_RNA)
where:
Base-Base interactions energy: -373.976
where: short stacking energy: -131.087
Base-Backbone interact. energy: 0.670
local terms energy: -120.806701
where:
bonds (distance) C4'-P energy: -16.148
bonds (distance) P-C4' energy: -21.543
flat angles C4'-P-C4' energy: -31.623
flat angles P-C4'-P energy: -16.851
tors. eta vs tors. theta energy: -34.641
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: 2
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -491.533192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.533192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.626189 (E_RNA)
where:
Base-Base interactions energy: -368.073
where: short stacking energy: -134.383
Base-Backbone interact. energy: 0.887
local terms energy: -124.440047
where:
bonds (distance) C4'-P energy: -19.426
bonds (distance) P-C4' energy: -23.951
flat angles C4'-P-C4' energy: -28.456
flat angles P-C4'-P energy: -18.999
tors. eta vs tors. theta energy: -33.607
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: 9, replica: 10
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -480.822869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.822869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.204210 (E_RNA)
where:
Base-Base interactions energy: -349.335
where: short stacking energy: -130.018
Base-Backbone interact. energy: 1.723
local terms energy: -133.591513
where:
bonds (distance) C4'-P energy: -25.767
bonds (distance) P-C4' energy: -23.766
flat angles C4'-P-C4' energy: -28.080
flat angles P-C4'-P energy: -20.716
tors. eta vs tors. theta energy: -35.262
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: 10, replica: 4
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -436.534572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.534572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.620309 (E_RNA)
where:
Base-Base interactions energy: -334.269
where: short stacking energy: -122.519
Base-Backbone interact. energy: 0.467
local terms energy: -104.818241
where:
bonds (distance) C4'-P energy: -17.547
bonds (distance) P-C4' energy: -15.051
flat angles C4'-P-C4' energy: -24.522
flat angles P-C4'-P energy: -19.153
tors. eta vs tors. theta energy: -28.546
Dist. restrs. and SS energy: 2.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -580.514259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.514259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.627579 (E_RNA)
where:
Base-Base interactions energy: -425.000
where: short stacking energy: -166.110
Base-Backbone interact. energy: -0.245
local terms energy: -155.382667
where:
bonds (distance) C4'-P energy: -26.251
bonds (distance) P-C4' energy: -29.280
flat angles C4'-P-C4' energy: -28.856
flat angles P-C4'-P energy: -23.910
tors. eta vs tors. theta energy: -47.086
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -562.615854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.615854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.000500 (E_RNA)
where:
Base-Base interactions energy: -409.605
where: short stacking energy: -161.884
Base-Backbone interact. energy: -0.034
local terms energy: -153.360786
where:
bonds (distance) C4'-P energy: -30.915
bonds (distance) P-C4' energy: -25.555
flat angles C4'-P-C4' energy: -30.573
flat angles P-C4'-P energy: -23.499
tors. eta vs tors. theta energy: -42.819
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -581.005829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.005829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.463813 (E_RNA)
where:
Base-Base interactions energy: -421.870
where: short stacking energy: -165.850
Base-Backbone interact. energy: -0.000
local terms energy: -159.593318
where:
bonds (distance) C4'-P energy: -24.960
bonds (distance) P-C4' energy: -22.958
flat angles C4'-P-C4' energy: -37.061
flat angles P-C4'-P energy: -22.703
tors. eta vs tors. theta energy: -51.911
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -559.230052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.230052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.664341 (E_RNA)
where:
Base-Base interactions energy: -401.889
where: short stacking energy: -158.527
Base-Backbone interact. energy: -0.004
local terms energy: -158.517202
where:
bonds (distance) C4'-P energy: -23.672
bonds (distance) P-C4' energy: -30.615
flat angles C4'-P-C4' energy: -34.575
flat angles P-C4'-P energy: -20.389
tors. eta vs tors. theta energy: -49.266
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -529.680063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.680063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.243468 (E_RNA)
where:
Base-Base interactions energy: -380.765
where: short stacking energy: -143.428
Base-Backbone interact. energy: -0.722
local terms energy: -148.756557
where:
bonds (distance) C4'-P energy: -26.357
bonds (distance) P-C4' energy: -30.029
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -23.160
tors. eta vs tors. theta energy: -40.060
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -525.221408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.221408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.680540 (E_RNA)
where:
Base-Base interactions energy: -379.869
where: short stacking energy: -143.974
Base-Backbone interact. energy: 0.307
local terms energy: -146.118188
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -28.283
flat angles C4'-P-C4' energy: -28.378
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -41.087
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: 7, replica: 5
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -485.391792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.391792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.889138 (E_RNA)
where:
Base-Base interactions energy: -364.613
where: short stacking energy: -134.144
Base-Backbone interact. energy: -1.045
local terms energy: -120.231712
where:
bonds (distance) C4'-P energy: -14.150
bonds (distance) P-C4' energy: -26.631
flat angles C4'-P-C4' energy: -26.161
flat angles P-C4'-P energy: -21.886
tors. eta vs tors. theta energy: -31.405
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -500.441774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.441774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.561487 (E_RNA)
where:
Base-Base interactions energy: -368.502
where: short stacking energy: -137.371
Base-Backbone interact. energy: 1.184
local terms energy: -133.243557
where:
bonds (distance) C4'-P energy: -27.717
bonds (distance) P-C4' energy: -22.396
flat angles C4'-P-C4' energy: -27.863
flat angles P-C4'-P energy: -20.793
tors. eta vs tors. theta energy: -34.473
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: 9, replica: 2
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -481.208149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.208149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.719761 (E_RNA)
where:
Base-Base interactions energy: -353.132
where: short stacking energy: -130.548
Base-Backbone interact. energy: -1.136
local terms energy: -128.008848
where:
bonds (distance) C4'-P energy: -21.199
bonds (distance) P-C4' energy: -22.216
flat angles C4'-P-C4' energy: -28.473
flat angles P-C4'-P energy: -20.413
tors. eta vs tors. theta energy: -35.708
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -466.254001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.254001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.726458 (E_RNA)
where:
Base-Base interactions energy: -348.489
where: short stacking energy: -120.243
Base-Backbone interact. energy: -2.033
local terms energy: -116.204574
where:
bonds (distance) C4'-P energy: -15.654
bonds (distance) P-C4' energy: -23.035
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -12.223
tors. eta vs tors. theta energy: -33.281
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: 1, replica: 1
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -585.708799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.708799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.795116 (E_RNA)
where:
Base-Base interactions energy: -415.945
where: short stacking energy: -163.438
Base-Backbone interact. energy: -0.006
local terms energy: -169.843544
where:
bonds (distance) C4'-P energy: -28.532
bonds (distance) P-C4' energy: -31.932
flat angles C4'-P-C4' energy: -32.166
flat angles P-C4'-P energy: -27.312
tors. eta vs tors. theta energy: -49.902
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -562.529578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.529578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.619605 (E_RNA)
where:
Base-Base interactions energy: -405.624
where: short stacking energy: -156.690
Base-Backbone interact. energy: -0.071
local terms energy: -156.924702
where:
bonds (distance) C4'-P energy: -25.100
bonds (distance) P-C4' energy: -30.319
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -23.109
tors. eta vs tors. theta energy: -48.693
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: 8
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -568.325301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.325301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.882283 (E_RNA)
where:
Base-Base interactions energy: -410.588
where: short stacking energy: -164.831
Base-Backbone interact. energy: -0.003
local terms energy: -159.263065
where:
bonds (distance) C4'-P energy: -29.404
bonds (distance) P-C4' energy: -24.963
flat angles C4'-P-C4' energy: -33.854
flat angles P-C4'-P energy: -22.689
tors. eta vs tors. theta energy: -48.354
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -567.906800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.906800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.070296 (E_RNA)
where:
Base-Base interactions energy: -415.510
where: short stacking energy: -161.326
Base-Backbone interact. energy: -0.009
local terms energy: -152.552028
where:
bonds (distance) C4'-P energy: -20.314
bonds (distance) P-C4' energy: -29.699
flat angles C4'-P-C4' energy: -29.949
flat angles P-C4'-P energy: -21.250
tors. eta vs tors. theta energy: -51.341
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -522.200040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.200040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.631212 (E_RNA)
where:
Base-Base interactions energy: -386.675
where: short stacking energy: -148.446
Base-Backbone interact. energy: -0.696
local terms energy: -135.259857
where:
bonds (distance) C4'-P energy: -16.892
bonds (distance) P-C4' energy: -25.081
flat angles C4'-P-C4' energy: -30.239
flat angles P-C4'-P energy: -25.346
tors. eta vs tors. theta energy: -37.703
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -507.119540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.119540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.029440 (E_RNA)
where:
Base-Base interactions energy: -374.920
where: short stacking energy: -143.393
Base-Backbone interact. energy: -0.370
local terms energy: -132.739299
where:
bonds (distance) C4'-P energy: -28.029
bonds (distance) P-C4' energy: -25.381
flat angles C4'-P-C4' energy: -25.928
flat angles P-C4'-P energy: -18.514
tors. eta vs tors. theta energy: -34.887
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -489.753547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.753547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.989098 (E_RNA)
where:
Base-Base interactions energy: -378.753
where: short stacking energy: -133.672
Base-Backbone interact. energy: -0.878
local terms energy: -110.358268
where:
bonds (distance) C4'-P energy: -13.130
bonds (distance) P-C4' energy: -20.907
flat angles C4'-P-C4' energy: -25.949
flat angles P-C4'-P energy: -19.732
tors. eta vs tors. theta energy: -30.639
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: 10
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -483.518488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.518488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.488175 (E_RNA)
where:
Base-Base interactions energy: -369.044
where: short stacking energy: -142.806
Base-Backbone interact. energy: -0.156
local terms energy: -115.287555
where:
bonds (distance) C4'-P energy: -19.789
bonds (distance) P-C4' energy: -24.204
flat angles C4'-P-C4' energy: -25.166
flat angles P-C4'-P energy: -13.150
tors. eta vs tors. theta energy: -32.979
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -476.288920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.288920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.792265 (E_RNA)
where:
Base-Base interactions energy: -354.994
where: short stacking energy: -130.518
Base-Backbone interact. energy: 0.811
local terms energy: -126.979239
where:
bonds (distance) C4'-P energy: -19.179
bonds (distance) P-C4' energy: -28.211
flat angles C4'-P-C4' energy: -28.344
flat angles P-C4'-P energy: -17.781
tors. eta vs tors. theta energy: -33.464
Dist. restrs. and SS energy: 4.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -454.767404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.767404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.135426 (E_RNA)
where:
Base-Base interactions energy: -338.226
where: short stacking energy: -126.786
Base-Backbone interact. energy: -0.785
local terms energy: -120.124966
where:
bonds (distance) C4'-P energy: -21.304
bonds (distance) P-C4' energy: -25.282
flat angles C4'-P-C4' energy: -28.358
flat angles P-C4'-P energy: -12.053
tors. eta vs tors. theta energy: -33.128
Dist. restrs. and SS energy: 4.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -582.944810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.944810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.029318 (E_RNA)
where:
Base-Base interactions energy: -419.944
where: short stacking energy: -162.567
Base-Backbone interact. energy: -0.001
local terms energy: -163.588198
where:
bonds (distance) C4'-P energy: -31.139
bonds (distance) P-C4' energy: -31.444
flat angles C4'-P-C4' energy: -31.665
flat angles P-C4'-P energy: -21.869
tors. eta vs tors. theta energy: -47.471
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -581.056201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.056201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.475186 (E_RNA)
where:
Base-Base interactions energy: -414.340
where: short stacking energy: -164.459
Base-Backbone interact. energy: -0.240
local terms energy: -166.894697
where:
bonds (distance) C4'-P energy: -30.002
bonds (distance) P-C4' energy: -31.196
flat angles C4'-P-C4' energy: -33.869
flat angles P-C4'-P energy: -25.125
tors. eta vs tors. theta energy: -46.703
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: 3
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -561.085504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.085504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.016412 (E_RNA)
where:
Base-Base interactions energy: -408.080
where: short stacking energy: -159.901
Base-Backbone interact. energy: -0.241
local terms energy: -153.695453
where:
bonds (distance) C4'-P energy: -24.567
bonds (distance) P-C4' energy: -29.929
flat angles C4'-P-C4' energy: -33.601
flat angles P-C4'-P energy: -19.486
tors. eta vs tors. theta energy: -46.113
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: 4, replica: 7
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -562.035847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.035847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.384310 (E_RNA)
where:
Base-Base interactions energy: -412.776
where: short stacking energy: -159.121
Base-Backbone interact. energy: -0.240
local terms energy: -149.368049
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -26.652
flat angles C4'-P-C4' energy: -29.326
flat angles P-C4'-P energy: -19.246
tors. eta vs tors. theta energy: -48.679
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: 5, replica: 9
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -536.135522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.135522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.354600 (E_RNA)
where:
Base-Base interactions energy: -400.033
where: short stacking energy: -154.409
Base-Backbone interact. energy: 1.279
local terms energy: -137.600286
where:
bonds (distance) C4'-P energy: -24.346
bonds (distance) P-C4' energy: -22.534
flat angles C4'-P-C4' energy: -30.886
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -37.850
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: 6
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -507.083401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.083401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.275615 (E_RNA)
where:
Base-Base interactions energy: -379.537
where: short stacking energy: -139.515
Base-Backbone interact. energy: -0.331
local terms energy: -127.645243
where:
bonds (distance) C4'-P energy: -23.150
bonds (distance) P-C4' energy: -22.791
flat angles C4'-P-C4' energy: -26.856
flat angles P-C4'-P energy: -18.999
tors. eta vs tors. theta energy: -35.849
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -478.075237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.075237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.912258 (E_RNA)
where:
Base-Base interactions energy: -354.390
where: short stacking energy: -127.683
Base-Backbone interact. energy: 0.485
local terms energy: -126.007392
where:
bonds (distance) C4'-P energy: -25.917
bonds (distance) P-C4' energy: -21.434
flat angles C4'-P-C4' energy: -27.642
flat angles P-C4'-P energy: -17.375
tors. eta vs tors. theta energy: -33.640
Dist. restrs. and SS energy: 1.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -488.143954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.143954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.420741 (E_RNA)
where:
Base-Base interactions energy: -364.420
where: short stacking energy: -135.806
Base-Backbone interact. energy: -0.249
local terms energy: -124.886004
where:
bonds (distance) C4'-P energy: -26.943
bonds (distance) P-C4' energy: -13.415
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -16.835
tors. eta vs tors. theta energy: -38.164
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -484.039748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.039748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.755804 (E_RNA)
where:
Base-Base interactions energy: -357.494
where: short stacking energy: -137.824
Base-Backbone interact. energy: 0.843
local terms energy: -128.104844
where:
bonds (distance) C4'-P energy: -20.173
bonds (distance) P-C4' energy: -26.483
flat angles C4'-P-C4' energy: -25.732
flat angles P-C4'-P energy: -21.736
tors. eta vs tors. theta energy: -33.981
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: 4
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -468.027032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.027032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.804666 (E_RNA)
where:
Base-Base interactions energy: -352.850
where: short stacking energy: -130.144
Base-Backbone interact. energy: 7.504
local terms energy: -126.459340
where:
bonds (distance) C4'-P energy: -26.453
bonds (distance) P-C4' energy: -23.344
flat angles C4'-P-C4' energy: -22.949
flat angles P-C4'-P energy: -19.354
tors. eta vs tors. theta energy: -34.360
Dist. restrs. and SS energy: 3.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -593.476228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.476228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.655879 (E_RNA)
where:
Base-Base interactions energy: -421.336
where: short stacking energy: -164.000
Base-Backbone interact. energy: -0.003
local terms energy: -172.316531
where:
bonds (distance) C4'-P energy: -31.910
bonds (distance) P-C4' energy: -28.205
flat angles C4'-P-C4' energy: -35.080
flat angles P-C4'-P energy: -27.910
tors. eta vs tors. theta energy: -49.212
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: 276
Temperature: 0.950000
Total energy: -572.805227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.805227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.022759 (E_RNA)
where:
Base-Base interactions energy: -409.816
where: short stacking energy: -164.598
Base-Backbone interact. energy: -0.127
local terms energy: -163.079995
where:
bonds (distance) C4'-P energy: -26.458
bonds (distance) P-C4' energy: -31.688
flat angles C4'-P-C4' energy: -32.557
flat angles P-C4'-P energy: -23.449
tors. eta vs tors. theta energy: -48.928
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -565.591905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.591905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.851932 (E_RNA)
where:
Base-Base interactions energy: -412.026
where: short stacking energy: -160.067
Base-Backbone interact. energy: -0.280
local terms energy: -153.545872
where:
bonds (distance) C4'-P energy: -21.038
bonds (distance) P-C4' energy: -27.049
flat angles C4'-P-C4' energy: -35.399
flat angles P-C4'-P energy: -21.434
tors. eta vs tors. theta energy: -48.626
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: 3
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -557.112236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.112236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.407603 (E_RNA)
where:
Base-Base interactions energy: -408.746
where: short stacking energy: -161.422
Base-Backbone interact. energy: -0.002
local terms energy: -148.659700
where:
bonds (distance) C4'-P energy: -27.475
bonds (distance) P-C4' energy: -25.435
flat angles C4'-P-C4' energy: -28.906
flat angles P-C4'-P energy: -22.782
tors. eta vs tors. theta energy: -44.062
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: 5, replica: 6
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -531.117885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.117885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.480362 (E_RNA)
where:
Base-Base interactions energy: -402.184
where: short stacking energy: -155.078
Base-Backbone interact. energy: -0.477
local terms energy: -128.819758
where:
bonds (distance) C4'-P energy: -15.830
bonds (distance) P-C4' energy: -24.175
flat angles C4'-P-C4' energy: -32.298
flat angles P-C4'-P energy: -21.483
tors. eta vs tors. theta energy: -35.034
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -517.769395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.769395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.265301 (E_RNA)
where:
Base-Base interactions energy: -382.937
where: short stacking energy: -143.493
Base-Backbone interact. energy: 2.734
local terms energy: -138.062698
where:
bonds (distance) C4'-P energy: -21.182
bonds (distance) P-C4' energy: -29.219
flat angles C4'-P-C4' energy: -29.263
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -37.272
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: 2
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -514.563519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.563519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.992814 (E_RNA)
where:
Base-Base interactions energy: -374.772
where: short stacking energy: -137.664
Base-Backbone interact. energy: 0.943
local terms energy: -141.164423
where:
bonds (distance) C4'-P energy: -25.487
bonds (distance) P-C4' energy: -29.844
flat angles C4'-P-C4' energy: -27.475
flat angles P-C4'-P energy: -25.230
tors. eta vs tors. theta energy: -33.129
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -461.437574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.437574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.065955 (E_RNA)
where:
Base-Base interactions energy: -343.316
where: short stacking energy: -127.133
Base-Backbone interact. energy: -2.117
local terms energy: -120.633371
where:
bonds (distance) C4'-P energy: -21.995
bonds (distance) P-C4' energy: -17.125
flat angles C4'-P-C4' energy: -24.167
flat angles P-C4'-P energy: -23.017
tors. eta vs tors. theta energy: -34.330
Dist. restrs. and SS energy: 4.628 (S_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: -466.063849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.063849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.117728 (E_RNA)
where:
Base-Base interactions energy: -338.596
where: short stacking energy: -123.153
Base-Backbone interact. energy: 1.202
local terms energy: -130.724184
where:
bonds (distance) C4'-P energy: -23.801
bonds (distance) P-C4' energy: -22.774
flat angles C4'-P-C4' energy: -27.046
flat angles P-C4'-P energy: -24.911
tors. eta vs tors. theta energy: -32.193
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -456.459800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.459800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.714713 (E_RNA)
where:
Base-Base interactions energy: -336.261
where: short stacking energy: -122.341
Base-Backbone interact. energy: 0.853
local terms energy: -127.307144
where:
bonds (distance) C4'-P energy: -29.100
bonds (distance) P-C4' energy: -20.224
flat angles C4'-P-C4' energy: -31.495
flat angles P-C4'-P energy: -16.621
tors. eta vs tors. theta energy: -29.867
Dist. restrs. and SS energy: 6.255 (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: 8
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -592.903953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.903953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.147844 (E_RNA)
where:
Base-Base interactions energy: -435.530
where: short stacking energy: -174.417
Base-Backbone interact. energy: -0.006
local terms energy: -157.612334
where:
bonds (distance) C4'-P energy: -25.945
bonds (distance) P-C4' energy: -26.056
flat angles C4'-P-C4' energy: -31.511
flat angles P-C4'-P energy: -22.542
tors. eta vs tors. theta energy: -51.558
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: 1
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -574.141414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.141414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.471327 (E_RNA)
where:
Base-Base interactions energy: -411.167
where: short stacking energy: -168.521
Base-Backbone interact. energy: -0.578
local terms energy: -162.726092
where:
bonds (distance) C4'-P energy: -26.111
bonds (distance) P-C4' energy: -32.160
flat angles C4'-P-C4' energy: -31.024
flat angles P-C4'-P energy: -23.847
tors. eta vs tors. theta energy: -49.583
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -566.965869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.965869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.137388 (E_RNA)
where:
Base-Base interactions energy: -404.610
where: short stacking energy: -156.372
Base-Backbone interact. energy: -0.294
local terms energy: -162.233771
where:
bonds (distance) C4'-P energy: -23.450
bonds (distance) P-C4' energy: -34.775
flat angles C4'-P-C4' energy: -32.755
flat angles P-C4'-P energy: -23.778
tors. eta vs tors. theta energy: -47.476
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -559.020482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.020482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.358390 (E_RNA)
where:
Base-Base interactions energy: -407.687
where: short stacking energy: -159.432
Base-Backbone interact. energy: -0.002
local terms energy: -151.669533
where:
bonds (distance) C4'-P energy: -25.791
bonds (distance) P-C4' energy: -24.066
flat angles C4'-P-C4' energy: -27.715
flat angles P-C4'-P energy: -26.679
tors. eta vs tors. theta energy: -47.419
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -512.958762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.958762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.934651 (E_RNA)
where:
Base-Base interactions energy: -380.620
where: short stacking energy: -153.129
Base-Backbone interact. energy: -0.764
local terms energy: -135.623174
where:
bonds (distance) C4'-P energy: -25.304
bonds (distance) P-C4' energy: -19.964
flat angles C4'-P-C4' energy: -28.562
flat angles P-C4'-P energy: -22.029
tors. eta vs tors. theta energy: -39.763
Dist. restrs. and SS energy: 2.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -508.809882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.809882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.562512 (E_RNA)
where:
Base-Base interactions energy: -381.631
where: short stacking energy: -143.430
Base-Backbone interact. energy: -1.187
local terms energy: -126.744425
where:
bonds (distance) C4'-P energy: -24.803
bonds (distance) P-C4' energy: -26.032
flat angles C4'-P-C4' energy: -28.434
flat angles P-C4'-P energy: -12.019
tors. eta vs tors. theta energy: -35.456
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -508.338938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.338938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.021274 (E_RNA)
where:
Base-Base interactions energy: -377.272
where: short stacking energy: -140.997
Base-Backbone interact. energy: -0.593
local terms energy: -131.155731
where:
bonds (distance) C4'-P energy: -20.558
bonds (distance) P-C4' energy: -22.142
flat angles C4'-P-C4' energy: -32.457
flat angles P-C4'-P energy: -19.985
tors. eta vs tors. theta energy: -36.014
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -498.210165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.210165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.217778 (E_RNA)
where:
Base-Base interactions energy: -368.982
where: short stacking energy: -135.924
Base-Backbone interact. energy: 1.688
local terms energy: -131.923364
where:
bonds (distance) C4'-P energy: -18.882
bonds (distance) P-C4' energy: -28.314
flat angles C4'-P-C4' energy: -29.295
flat angles P-C4'-P energy: -20.996
tors. eta vs tors. theta energy: -34.435
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: 9, replica: 4
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -491.893479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.893479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.451939 (E_RNA)
where:
Base-Base interactions energy: -358.710
where: short stacking energy: -141.910
Base-Backbone interact. energy: -0.034
local terms energy: -134.707931
where:
bonds (distance) C4'-P energy: -20.793
bonds (distance) P-C4' energy: -26.102
flat angles C4'-P-C4' energy: -33.836
flat angles P-C4'-P energy: -17.372
tors. eta vs tors. theta energy: -36.606
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -451.592152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.592152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.612440 (E_RNA)
where:
Base-Base interactions energy: -327.765
where: short stacking energy: -117.520
Base-Backbone interact. energy: -0.374
local terms energy: -126.473311
where:
bonds (distance) C4'-P energy: -26.336
bonds (distance) P-C4' energy: -25.269
flat angles C4'-P-C4' energy: -25.652
flat angles P-C4'-P energy: -16.656
tors. eta vs tors. theta energy: -32.560
Dist. restrs. and SS energy: 3.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -574.960827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.960827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.227458 (E_RNA)
where:
Base-Base interactions energy: -411.149
where: short stacking energy: -158.981
Base-Backbone interact. energy: -0.003
local terms energy: -164.075349
where:
bonds (distance) C4'-P energy: -28.267
bonds (distance) P-C4' energy: -25.888
flat angles C4'-P-C4' energy: -34.514
flat angles P-C4'-P energy: -26.587
tors. eta vs tors. theta energy: -48.819
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -578.827584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.827584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.109613 (E_RNA)
where:
Base-Base interactions energy: -421.371
where: short stacking energy: -166.054
Base-Backbone interact. energy: -0.281
local terms energy: -157.458576
where:
bonds (distance) C4'-P energy: -26.968
bonds (distance) P-C4' energy: -19.964
flat angles C4'-P-C4' energy: -34.465
flat angles P-C4'-P energy: -26.222
tors. eta vs tors. theta energy: -49.839
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: 3
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -575.646919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.646919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.008740 (E_RNA)
where:
Base-Base interactions energy: -409.564
where: short stacking energy: -153.985
Base-Backbone interact. energy: -0.001
local terms energy: -166.697909
where:
bonds (distance) C4'-P energy: -22.107
bonds (distance) P-C4' energy: -32.470
flat angles C4'-P-C4' energy: -33.140
flat angles P-C4'-P energy: -28.949
tors. eta vs tors. theta energy: -50.032
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -561.986142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.986142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.157194 (E_RNA)
where:
Base-Base interactions energy: -412.031
where: short stacking energy: -162.631
Base-Backbone interact. energy: -0.130
local terms energy: -149.996000
where:
bonds (distance) C4'-P energy: -24.063
bonds (distance) P-C4' energy: -22.807
flat angles C4'-P-C4' energy: -32.533
flat angles P-C4'-P energy: -24.641
tors. eta vs tors. theta energy: -45.952
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: 6
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -522.515972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.515972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.141748 (E_RNA)
where:
Base-Base interactions energy: -390.026
where: short stacking energy: -141.289
Base-Backbone interact. energy: -0.098
local terms energy: -133.406983
where:
bonds (distance) C4'-P energy: -27.046
bonds (distance) P-C4' energy: -20.000
flat angles C4'-P-C4' energy: -25.593
flat angles P-C4'-P energy: -25.006
tors. eta vs tors. theta energy: -35.762
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -515.917030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.917030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.419311 (E_RNA)
where:
Base-Base interactions energy: -379.604
where: short stacking energy: -147.663
Base-Backbone interact. energy: -1.170
local terms energy: -135.645302
where:
bonds (distance) C4'-P energy: -21.120
bonds (distance) P-C4' energy: -25.482
flat angles C4'-P-C4' energy: -28.720
flat angles P-C4'-P energy: -22.252
tors. eta vs tors. theta energy: -38.070
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: 9
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -514.346602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.346602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.070329 (E_RNA)
where:
Base-Base interactions energy: -382.755
where: short stacking energy: -147.652
Base-Backbone interact. energy: 2.213
local terms energy: -135.528919
where:
bonds (distance) C4'-P energy: -14.973
bonds (distance) P-C4' energy: -21.368
flat angles C4'-P-C4' energy: -33.996
flat angles P-C4'-P energy: -24.739
tors. eta vs tors. theta energy: -40.453
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -491.519749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.519749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.057160 (E_RNA)
where:
Base-Base interactions energy: -361.464
where: short stacking energy: -135.354
Base-Backbone interact. energy: 0.009
local terms energy: -130.601963
where:
bonds (distance) C4'-P energy: -23.816
bonds (distance) P-C4' energy: -22.843
flat angles C4'-P-C4' energy: -25.050
flat angles P-C4'-P energy: -23.639
tors. eta vs tors. theta energy: -35.253
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: 10
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -473.041182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.041182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.405785 (E_RNA)
where:
Base-Base interactions energy: -344.152
where: short stacking energy: -128.621
Base-Backbone interact. energy: -0.824
local terms energy: -128.430034
where:
bonds (distance) C4'-P energy: -21.938
bonds (distance) P-C4' energy: -28.472
flat angles C4'-P-C4' energy: -28.752
flat angles P-C4'-P energy: -17.923
tors. eta vs tors. theta energy: -31.346
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -467.813458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.813458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.531720 (E_RNA)
where:
Base-Base interactions energy: -345.999
where: short stacking energy: -119.795
Base-Backbone interact. energy: 1.783
local terms energy: -126.315238
where:
bonds (distance) C4'-P energy: -22.447
bonds (distance) P-C4' energy: -26.909
flat angles C4'-P-C4' energy: -25.281
flat angles P-C4'-P energy: -19.325
tors. eta vs tors. theta energy: -32.354
Dist. restrs. and SS energy: 2.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -586.849996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.849996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.038678 (E_RNA)
where:
Base-Base interactions energy: -427.670
where: short stacking energy: -169.357
Base-Backbone interact. energy: -0.004
local terms energy: -159.365016
where:
bonds (distance) C4'-P energy: -26.954
bonds (distance) P-C4' energy: -31.178
flat angles C4'-P-C4' energy: -31.135
flat angles P-C4'-P energy: -19.502
tors. eta vs tors. theta energy: -50.596
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: 3
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -577.326271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.326271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.534051 (E_RNA)
where:
Base-Base interactions energy: -422.165
where: short stacking energy: -166.311
Base-Backbone interact. energy: -0.287
local terms energy: -155.082257
where:
bonds (distance) C4'-P energy: -24.052
bonds (distance) P-C4' energy: -23.955
flat angles C4'-P-C4' energy: -32.675
flat angles P-C4'-P energy: -24.566
tors. eta vs tors. theta energy: -49.835
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -574.530405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.530405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.964823 (E_RNA)
where:
Base-Base interactions energy: -414.340
where: short stacking energy: -160.012
Base-Backbone interact. energy: -0.043
local terms energy: -160.581257
where:
bonds (distance) C4'-P energy: -24.200
bonds (distance) P-C4' energy: -27.816
flat angles C4'-P-C4' energy: -31.636
flat angles P-C4'-P energy: -27.560
tors. eta vs tors. theta energy: -49.369
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -561.152668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.152668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.491059 (E_RNA)
where:
Base-Base interactions energy: -401.041
where: short stacking energy: -155.287
Base-Backbone interact. energy: -0.002
local terms energy: -160.448419
where:
bonds (distance) C4'-P energy: -25.610
bonds (distance) P-C4' energy: -27.443
flat angles C4'-P-C4' energy: -33.617
flat angles P-C4'-P energy: -26.714
tors. eta vs tors. theta energy: -47.064
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -523.446666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.446666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.386885 (E_RNA)
where:
Base-Base interactions energy: -384.340
where: short stacking energy: -140.953
Base-Backbone interact. energy: 5.940
local terms energy: -147.330518
where:
bonds (distance) C4'-P energy: -25.142
bonds (distance) P-C4' energy: -27.206
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -25.983
tors. eta vs tors. theta energy: -39.064
Dist. restrs. and SS energy: 0.940 (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: 9
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -521.279957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.279957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.936002 (E_RNA)
where:
Base-Base interactions energy: -376.836
where: short stacking energy: -144.403
Base-Backbone interact. energy: 6.158
local terms energy: -151.257730
where:
bonds (distance) C4'-P energy: -23.398
bonds (distance) P-C4' energy: -32.310
flat angles C4'-P-C4' energy: -31.377
flat angles P-C4'-P energy: -26.745
tors. eta vs tors. theta energy: -37.428
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: 7, replica: 2
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -486.959443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.959443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.246819 (E_RNA)
where:
Base-Base interactions energy: -358.699
where: short stacking energy: -137.716
Base-Backbone interact. energy: 1.892
local terms energy: -131.439831
where:
bonds (distance) C4'-P energy: -25.855
bonds (distance) P-C4' energy: -23.087
flat angles C4'-P-C4' energy: -29.140
flat angles P-C4'-P energy: -19.180
tors. eta vs tors. theta energy: -34.179
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -482.930366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.930366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.271346 (E_RNA)
where:
Base-Base interactions energy: -352.521
where: short stacking energy: -127.010
Base-Backbone interact. energy: 1.064
local terms energy: -131.814688
where:
bonds (distance) C4'-P energy: -24.585
bonds (distance) P-C4' energy: -23.689
flat angles C4'-P-C4' energy: -31.921
flat angles P-C4'-P energy: -17.186
tors. eta vs tors. theta energy: -34.433
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: 5
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -483.723440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.723440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.842891 (E_RNA)
where:
Base-Base interactions energy: -358.854
where: short stacking energy: -131.245
Base-Backbone interact. energy: -0.944
local terms energy: -125.045127
where:
bonds (distance) C4'-P energy: -27.195
bonds (distance) P-C4' energy: -16.634
flat angles C4'-P-C4' energy: -29.007
flat angles P-C4'-P energy: -17.169
tors. eta vs tors. theta energy: -35.040
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -464.653587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.653587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.550891 (E_RNA)
where:
Base-Base interactions energy: -339.138
where: short stacking energy: -123.415
Base-Backbone interact. energy: -1.507
local terms energy: -127.905651
where:
bonds (distance) C4'-P energy: -22.076
bonds (distance) P-C4' energy: -26.118
flat angles C4'-P-C4' energy: -25.988
flat angles P-C4'-P energy: -17.467
tors. eta vs tors. theta energy: -36.256
Dist. restrs. and SS energy: 3.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -585.358844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.358844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.425702 (E_RNA)
where:
Base-Base interactions energy: -429.413
where: short stacking energy: -171.664
Base-Backbone interact. energy: -0.044
local terms energy: -155.969328
where:
bonds (distance) C4'-P energy: -26.137
bonds (distance) P-C4' energy: -28.516
flat angles C4'-P-C4' energy: -30.952
flat angles P-C4'-P energy: -22.466
tors. eta vs tors. theta energy: -47.897
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -584.968934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.968934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.329442 (E_RNA)
where:
Base-Base interactions energy: -420.537
where: short stacking energy: -164.720
Base-Backbone interact. energy: -0.005
local terms energy: -164.787554
where:
bonds (distance) C4'-P energy: -30.234
bonds (distance) P-C4' energy: -31.283
flat angles C4'-P-C4' energy: -34.011
flat angles P-C4'-P energy: -20.006
tors. eta vs tors. theta energy: -49.254
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -577.125224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.125224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.909224 (E_RNA)
where:
Base-Base interactions energy: -420.861
where: short stacking energy: -170.868
Base-Backbone interact. energy: -0.005
local terms energy: -157.043930
where:
bonds (distance) C4'-P energy: -22.790
bonds (distance) P-C4' energy: -26.605
flat angles C4'-P-C4' energy: -33.127
flat angles P-C4'-P energy: -23.142
tors. eta vs tors. theta energy: -51.380
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -548.659195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.659195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.894008 (E_RNA)
where:
Base-Base interactions energy: -397.719
where: short stacking energy: -151.629
Base-Backbone interact. energy: -0.197
local terms energy: -150.978125
where:
bonds (distance) C4'-P energy: -22.120
bonds (distance) P-C4' energy: -31.523
flat angles C4'-P-C4' energy: -29.155
flat angles P-C4'-P energy: -23.849
tors. eta vs tors. theta energy: -44.331
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -523.309929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.309929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.932043 (E_RNA)
where:
Base-Base interactions energy: -380.690
where: short stacking energy: -145.735
Base-Backbone interact. energy: 0.107
local terms energy: -143.348629
where:
bonds (distance) C4'-P energy: -23.304
bonds (distance) P-C4' energy: -25.395
flat angles C4'-P-C4' energy: -30.459
flat angles P-C4'-P energy: -24.127
tors. eta vs tors. theta energy: -40.064
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: 6, replica: 6
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -512.716739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.716739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.472549 (E_RNA)
where:
Base-Base interactions energy: -392.232
where: short stacking energy: -149.646
Base-Backbone interact. energy: 3.136
local terms energy: -125.586046
where:
bonds (distance) C4'-P energy: -27.547
bonds (distance) P-C4' energy: -18.139
flat angles C4'-P-C4' energy: -30.996
flat angles P-C4'-P energy: -12.110
tors. eta vs tors. theta energy: -36.795
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -485.004622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.004622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.217352 (E_RNA)
where:
Base-Base interactions energy: -366.323
where: short stacking energy: -131.781
Base-Backbone interact. energy: 1.247
local terms energy: -121.141593
where:
bonds (distance) C4'-P energy: -24.615
bonds (distance) P-C4' energy: -22.518
flat angles C4'-P-C4' energy: -25.009
flat angles P-C4'-P energy: -15.281
tors. eta vs tors. theta energy: -33.718
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -496.585362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.585362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.372923 (E_RNA)
where:
Base-Base interactions energy: -370.905
where: short stacking energy: -149.152
Base-Backbone interact. energy: 1.392
local terms energy: -127.859691
where:
bonds (distance) C4'-P energy: -22.580
bonds (distance) P-C4' energy: -27.042
flat angles C4'-P-C4' energy: -29.999
flat angles P-C4'-P energy: -11.227
tors. eta vs tors. theta energy: -37.012
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -480.020820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.020820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.640543 (E_RNA)
where:
Base-Base interactions energy: -365.129
where: short stacking energy: -131.996
Base-Backbone interact. energy: -0.998
local terms energy: -114.513660
where:
bonds (distance) C4'-P energy: -19.736
bonds (distance) P-C4' energy: -24.149
flat angles C4'-P-C4' energy: -22.978
flat angles P-C4'-P energy: -12.141
tors. eta vs tors. theta energy: -35.510
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: 10, replica: 4
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -448.007523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.007523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.610545 (E_RNA)
where:
Base-Base interactions energy: -326.760
where: short stacking energy: -114.451
Base-Backbone interact. energy: -0.223
local terms energy: -122.627815
where:
bonds (distance) C4'-P energy: -19.017
bonds (distance) P-C4' energy: -33.744
flat angles C4'-P-C4' energy: -27.753
flat angles P-C4'-P energy: -13.294
tors. eta vs tors. theta energy: -28.821
Dist. restrs. and SS energy: 1.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -584.458286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.458286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.494645 (E_RNA)
where:
Base-Base interactions energy: -425.945
where: short stacking energy: -167.509
Base-Backbone interact. energy: -0.122
local terms energy: -159.672657
where:
bonds (distance) C4'-P energy: -26.756
bonds (distance) P-C4' energy: -30.705
flat angles C4'-P-C4' energy: -32.998
flat angles P-C4'-P energy: -21.931
tors. eta vs tors. theta energy: -47.283
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -584.085947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.085947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.175599 (E_RNA)
where:
Base-Base interactions energy: -426.501
where: short stacking energy: -171.549
Base-Backbone interact. energy: -0.064
local terms energy: -157.610149
where:
bonds (distance) C4'-P energy: -24.449
bonds (distance) P-C4' energy: -25.593
flat angles C4'-P-C4' energy: -33.330
flat angles P-C4'-P energy: -25.540
tors. eta vs tors. theta energy: -48.698
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: 1
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -568.392824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.392824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.453123 (E_RNA)
where:
Base-Base interactions energy: -406.600
where: short stacking energy: -158.375
Base-Backbone interact. energy: -0.130
local terms energy: -161.723155
where:
bonds (distance) C4'-P energy: -32.063
bonds (distance) P-C4' energy: -31.210
flat angles C4'-P-C4' energy: -31.853
flat angles P-C4'-P energy: -20.746
tors. eta vs tors. theta energy: -45.851
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: 281
Temperature: 1.050000
Total energy: -536.013157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.013157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.431720 (E_RNA)
where:
Base-Base interactions energy: -388.829
where: short stacking energy: -145.406
Base-Backbone interact. energy: 0.087
local terms energy: -147.689095
where:
bonds (distance) C4'-P energy: -23.635
bonds (distance) P-C4' energy: -32.079
flat angles C4'-P-C4' energy: -29.511
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -39.048
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: 7
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -556.029369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.029369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.428312 (E_RNA)
where:
Base-Base interactions energy: -399.422
where: short stacking energy: -152.590
Base-Backbone interact. energy: -0.030
local terms energy: -156.976689
where:
bonds (distance) C4'-P energy: -25.477
bonds (distance) P-C4' energy: -30.024
flat angles C4'-P-C4' energy: -30.149
flat angles P-C4'-P energy: -23.731
tors. eta vs tors. theta energy: -47.595
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: 6, replica: 10
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -491.549255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.549255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.113685 (E_RNA)
where:
Base-Base interactions energy: -367.357
where: short stacking energy: -138.069
Base-Backbone interact. energy: -0.897
local terms energy: -126.858976
where:
bonds (distance) C4'-P energy: -21.441
bonds (distance) P-C4' energy: -28.049
flat angles C4'-P-C4' energy: -28.442
flat angles P-C4'-P energy: -16.935
tors. eta vs tors. theta energy: -31.993
Dist. restrs. and SS energy: 3.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -503.497386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.497386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.128580 (E_RNA)
where:
Base-Base interactions energy: -380.717
where: short stacking energy: -136.325
Base-Backbone interact. energy: 1.724
local terms energy: -125.927425
where:
bonds (distance) C4'-P energy: -17.133
bonds (distance) P-C4' energy: -25.860
flat angles C4'-P-C4' energy: -26.102
flat angles P-C4'-P energy: -21.506
tors. eta vs tors. theta energy: -35.326
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -472.405718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.405718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.278493 (E_RNA)
where:
Base-Base interactions energy: -349.734
where: short stacking energy: -136.155
Base-Backbone interact. energy: -0.214
local terms energy: -128.330690
where:
bonds (distance) C4'-P energy: -24.654
bonds (distance) P-C4' energy: -23.231
flat angles C4'-P-C4' energy: -28.904
flat angles P-C4'-P energy: -17.191
tors. eta vs tors. theta energy: -34.352
Dist. restrs. and SS energy: 5.873 (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: 5
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -486.079235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.079235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.992444 (E_RNA)
where:
Base-Base interactions energy: -343.643
where: short stacking energy: -122.838
Base-Backbone interact. energy: 0.689
local terms energy: -144.038398
where:
bonds (distance) C4'-P energy: -28.532
bonds (distance) P-C4' energy: -30.595
flat angles C4'-P-C4' energy: -30.676
flat angles P-C4'-P energy: -21.408
tors. eta vs tors. theta energy: -32.828
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -475.093147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.093147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.815269 (E_RNA)
where:
Base-Base interactions energy: -346.595
where: short stacking energy: -125.327
Base-Backbone interact. energy: -1.186
local terms energy: -128.033919
where:
bonds (distance) C4'-P energy: -25.361
bonds (distance) P-C4' energy: -26.813
flat angles C4'-P-C4' energy: -29.389
flat angles P-C4'-P energy: -13.457
tors. eta vs tors. theta energy: -33.014
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -586.626260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.626260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.855380 (E_RNA)
where:
Base-Base interactions energy: -427.182
where: short stacking energy: -173.312
Base-Backbone interact. energy: -0.016
local terms energy: -159.657465
where:
bonds (distance) C4'-P energy: -30.189
bonds (distance) P-C4' energy: -26.283
flat angles C4'-P-C4' energy: -33.520
flat angles P-C4'-P energy: -21.577
tors. eta vs tors. theta energy: -48.089
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -578.271064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.271064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.495893 (E_RNA)
where:
Base-Base interactions energy: -422.692
where: short stacking energy: -169.063
Base-Backbone interact. energy: -0.006
local terms energy: -155.797243
where:
bonds (distance) C4'-P energy: -26.960
bonds (distance) P-C4' energy: -29.624
flat angles C4'-P-C4' energy: -27.399
flat angles P-C4'-P energy: -23.096
tors. eta vs tors. theta energy: -48.717
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: 9
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -548.584533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.584533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.992195 (E_RNA)
where:
Base-Base interactions energy: -402.980
where: short stacking energy: -151.113
Base-Backbone interact. energy: 3.296
local terms energy: -149.308119
where:
bonds (distance) C4'-P energy: -25.749
bonds (distance) P-C4' energy: -24.437
flat angles C4'-P-C4' energy: -33.877
flat angles P-C4'-P energy: -24.286
tors. eta vs tors. theta energy: -40.959
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: 1
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -568.979912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.979912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.141993 (E_RNA)
where:
Base-Base interactions energy: -417.480
where: short stacking energy: -164.760
Base-Backbone interact. energy: -0.239
local terms energy: -151.422327
where:
bonds (distance) C4'-P energy: -24.388
bonds (distance) P-C4' energy: -25.397
flat angles C4'-P-C4' energy: -29.763
flat angles P-C4'-P energy: -25.753
tors. eta vs tors. theta energy: -46.121
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: 7
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -561.803187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.803187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.212397 (E_RNA)
where:
Base-Base interactions energy: -399.902
where: short stacking energy: -159.805
Base-Backbone interact. energy: -0.826
local terms energy: -161.484587
where:
bonds (distance) C4'-P energy: -25.010
bonds (distance) P-C4' energy: -25.007
flat angles C4'-P-C4' energy: -36.311
flat angles P-C4'-P energy: -27.887
tors. eta vs tors. theta energy: -47.269
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -497.803645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.803645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.104907 (E_RNA)
where:
Base-Base interactions energy: -389.162
where: short stacking energy: -148.332
Base-Backbone interact. energy: 0.215
local terms energy: -109.157752
where:
bonds (distance) C4'-P energy: -11.472
bonds (distance) P-C4' energy: -22.121
flat angles C4'-P-C4' energy: -26.562
flat angles P-C4'-P energy: -13.613
tors. eta vs tors. theta energy: -35.390
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: 282
Temperature: 1.200000
Total energy: -486.134692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.134692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.454324 (E_RNA)
where:
Base-Base interactions energy: -376.446
where: short stacking energy: -135.052
Base-Backbone interact. energy: 0.269
local terms energy: -110.276838
where:
bonds (distance) C4'-P energy: -16.931
bonds (distance) P-C4' energy: -17.484
flat angles C4'-P-C4' energy: -25.946
flat angles P-C4'-P energy: -16.922
tors. eta vs tors. theta energy: -32.994
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -483.809277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.809277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.833349 (E_RNA)
where:
Base-Base interactions energy: -352.570
where: short stacking energy: -126.693
Base-Backbone interact. energy: -0.320
local terms energy: -134.336637
where:
bonds (distance) C4'-P energy: -29.187
bonds (distance) P-C4' energy: -27.120
flat angles C4'-P-C4' energy: -29.664
flat angles P-C4'-P energy: -15.484
tors. eta vs tors. theta energy: -32.881
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -489.748405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.748405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.586925 (E_RNA)
where:
Base-Base interactions energy: -370.292
where: short stacking energy: -145.871
Base-Backbone interact. energy: 1.688
local terms energy: -121.983731
where:
bonds (distance) C4'-P energy: -18.443
bonds (distance) P-C4' energy: -19.957
flat angles C4'-P-C4' energy: -29.971
flat angles P-C4'-P energy: -16.904
tors. eta vs tors. theta energy: -36.708
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -461.881477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.881477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.384729 (E_RNA)
where:
Base-Base interactions energy: -344.840
where: short stacking energy: -127.111
Base-Backbone interact. energy: 7.548
local terms energy: -125.092387
where:
bonds (distance) C4'-P energy: -27.437
bonds (distance) P-C4' energy: -20.985
flat angles C4'-P-C4' energy: -25.827
flat angles P-C4'-P energy: -14.354
tors. eta vs tors. theta energy: -36.490
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: 1, replica: 3
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -584.696236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.696236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.822521 (E_RNA)
where:
Base-Base interactions energy: -415.321
where: short stacking energy: -164.782
Base-Backbone interact. energy: -0.006
local terms energy: -169.969817
where:
bonds (distance) C4'-P energy: -27.140
bonds (distance) P-C4' energy: -31.873
flat angles C4'-P-C4' energy: -34.839
flat angles P-C4'-P energy: -26.001
tors. eta vs tors. theta energy: -50.117
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -576.075769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.075769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.453052 (E_RNA)
where:
Base-Base interactions energy: -418.261
where: short stacking energy: -166.813
Base-Backbone interact. energy: -0.004
local terms energy: -158.188783
where:
bonds (distance) C4'-P energy: -32.948
bonds (distance) P-C4' energy: -29.368
flat angles C4'-P-C4' energy: -31.286
flat angles P-C4'-P energy: -17.191
tors. eta vs tors. theta energy: -47.395
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -548.962201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.962201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.387593 (E_RNA)
where:
Base-Base interactions energy: -405.221
where: short stacking energy: -156.205
Base-Backbone interact. energy: -0.612
local terms energy: -143.554479
where:
bonds (distance) C4'-P energy: -26.347
bonds (distance) P-C4' energy: -19.803
flat angles C4'-P-C4' energy: -29.890
flat angles P-C4'-P energy: -24.008
tors. eta vs tors. theta energy: -43.506
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: 7
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -565.816466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.816466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.951918 (E_RNA)
where:
Base-Base interactions energy: -415.612
where: short stacking energy: -156.939
Base-Backbone interact. energy: -0.045
local terms energy: -150.610361
where:
bonds (distance) C4'-P energy: -30.255
bonds (distance) P-C4' energy: -24.212
flat angles C4'-P-C4' energy: -30.444
flat angles P-C4'-P energy: -16.111
tors. eta vs tors. theta energy: -49.588
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -561.285954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.285954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.628007 (E_RNA)
where:
Base-Base interactions energy: -409.466
where: short stacking energy: -161.600
Base-Backbone interact. energy: -0.012
local terms energy: -152.149908
where:
bonds (distance) C4'-P energy: -19.196
bonds (distance) P-C4' energy: -29.481
flat angles C4'-P-C4' energy: -32.175
flat angles P-C4'-P energy: -23.666
tors. eta vs tors. theta energy: -47.632
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -506.196080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.196080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.578535 (E_RNA)
where:
Base-Base interactions energy: -371.110
where: short stacking energy: -134.316
Base-Backbone interact. energy: 0.195
local terms energy: -135.663684
where:
bonds (distance) C4'-P energy: -29.143
bonds (distance) P-C4' energy: -28.041
flat angles C4'-P-C4' energy: -27.486
flat angles P-C4'-P energy: -19.680
tors. eta vs tors. theta energy: -31.314
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: 7, replica: 2
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -480.051110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.051110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.202919 (E_RNA)
where:
Base-Base interactions energy: -359.003
where: short stacking energy: -134.775
Base-Backbone interact. energy: -0.084
local terms energy: -125.115970
where:
bonds (distance) C4'-P energy: -12.481
bonds (distance) P-C4' energy: -23.811
flat angles C4'-P-C4' energy: -29.996
flat angles P-C4'-P energy: -22.607
tors. eta vs tors. theta energy: -36.221
Dist. restrs. and SS energy: 4.152 (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: 5
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -486.045345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.045345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.660723 (E_RNA)
where:
Base-Base interactions energy: -359.300
where: short stacking energy: -136.003
Base-Backbone interact. energy: -1.710
local terms energy: -127.650042
where:
bonds (distance) C4'-P energy: -24.794
bonds (distance) P-C4' energy: -22.733
flat angles C4'-P-C4' energy: -31.634
flat angles P-C4'-P energy: -15.968
tors. eta vs tors. theta energy: -32.521
Dist. restrs. and SS energy: 2.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -478.738907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.738907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.396351 (E_RNA)
where:
Base-Base interactions energy: -355.005
where: short stacking energy: -130.897
Base-Backbone interact. energy: -1.365
local terms energy: -125.102858
where:
bonds (distance) C4'-P energy: -21.979
bonds (distance) P-C4' energy: -24.993
flat angles C4'-P-C4' energy: -26.833
flat angles P-C4'-P energy: -16.995
tors. eta vs tors. theta energy: -34.303
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -463.164595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.164595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.406010 (E_RNA)
where:
Base-Base interactions energy: -341.118
where: short stacking energy: -125.722
Base-Backbone interact. energy: -1.184
local terms energy: -122.104573
where:
bonds (distance) C4'-P energy: -18.686
bonds (distance) P-C4' energy: -23.889
flat angles C4'-P-C4' energy: -31.569
flat angles P-C4'-P energy: -14.409
tors. eta vs tors. theta energy: -33.552
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: 1, replica: 3
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -592.013260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.013260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.159926 (E_RNA)
where:
Base-Base interactions energy: -431.720
where: short stacking energy: -170.563
Base-Backbone interact. energy: -0.003
local terms energy: -160.437376
where:
bonds (distance) C4'-P energy: -29.551
bonds (distance) P-C4' energy: -32.319
flat angles C4'-P-C4' energy: -30.268
flat angles P-C4'-P energy: -21.829
tors. eta vs tors. theta energy: -46.471
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -579.909848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.909848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.042459 (E_RNA)
where:
Base-Base interactions energy: -422.810
where: short stacking energy: -165.185
Base-Backbone interact. energy: -0.261
local terms energy: -156.971456
where:
bonds (distance) C4'-P energy: -23.286
bonds (distance) P-C4' energy: -27.851
flat angles C4'-P-C4' energy: -32.878
flat angles P-C4'-P energy: -25.438
tors. eta vs tors. theta energy: -47.518
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: 9
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -537.066470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.066470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.804085 (E_RNA)
where:
Base-Base interactions energy: -394.177
where: short stacking energy: -150.574
Base-Backbone interact. energy: -0.040
local terms energy: -143.587931
where:
bonds (distance) C4'-P energy: -25.584
bonds (distance) P-C4' energy: -25.453
flat angles C4'-P-C4' energy: -34.097
flat angles P-C4'-P energy: -18.307
tors. eta vs tors. theta energy: -40.148
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: 4, replica: 7
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -564.633768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.633768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.828492 (E_RNA)
where:
Base-Base interactions energy: -412.206
where: short stacking energy: -161.347
Base-Backbone interact. energy: -0.001
local terms energy: -152.621358
where:
bonds (distance) C4'-P energy: -27.312
bonds (distance) P-C4' energy: -21.899
flat angles C4'-P-C4' energy: -32.015
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -50.073
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -576.931856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.931856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.960387 (E_RNA)
where:
Base-Base interactions energy: -411.168
where: short stacking energy: -164.411
Base-Backbone interact. energy: -0.000
local terms energy: -165.792601
where:
bonds (distance) C4'-P energy: -25.904
bonds (distance) P-C4' energy: -33.144
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -27.214
tors. eta vs tors. theta energy: -49.818
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: 10
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -515.015966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.015966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.710252 (E_RNA)
where:
Base-Base interactions energy: -373.309
where: short stacking energy: -145.278
Base-Backbone interact. energy: 3.503
local terms energy: -146.904107
where:
bonds (distance) C4'-P energy: -25.096
bonds (distance) P-C4' energy: -32.396
flat angles C4'-P-C4' energy: -28.184
flat angles P-C4'-P energy: -24.068
tors. eta vs tors. theta energy: -37.160
Dist. restrs. and SS energy: 1.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -493.737072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.737072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.889129 (E_RNA)
where:
Base-Base interactions energy: -354.804
where: short stacking energy: -134.817
Base-Backbone interact. energy: 0.212
local terms energy: -140.297370
where:
bonds (distance) C4'-P energy: -27.343
bonds (distance) P-C4' energy: -30.598
flat angles C4'-P-C4' energy: -24.651
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: -35.884
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -497.322705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.322705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.087024 (E_RNA)
where:
Base-Base interactions energy: -370.088
where: short stacking energy: -135.158
Base-Backbone interact. energy: -1.004
local terms energy: -127.177542
where:
bonds (distance) C4'-P energy: -23.496
bonds (distance) P-C4' energy: -23.401
flat angles C4'-P-C4' energy: -28.446
flat angles P-C4'-P energy: -14.921
tors. eta vs tors. theta energy: -36.915
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -472.213362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.213362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.849229 (E_RNA)
where:
Base-Base interactions energy: -337.786
where: short stacking energy: -122.235
Base-Backbone interact. energy: -0.587
local terms energy: -136.476499
where:
bonds (distance) C4'-P energy: -21.884
bonds (distance) P-C4' energy: -29.247
flat angles C4'-P-C4' energy: -28.804
flat angles P-C4'-P energy: -21.349
tors. eta vs tors. theta energy: -35.192
Dist. restrs. and SS energy: 2.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -457.381448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.381448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.973643 (E_RNA)
where:
Base-Base interactions energy: -333.043
where: short stacking energy: -130.852
Base-Backbone interact. energy: -0.320
local terms energy: -125.611315
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -22.272
flat angles C4'-P-C4' energy: -25.246
flat angles P-C4'-P energy: -19.361
tors. eta vs tors. theta energy: -34.224
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -583.249549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.249549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.396731 (E_RNA)
where:
Base-Base interactions energy: -417.737
where: short stacking energy: -162.903
Base-Backbone interact. energy: -0.416
local terms energy: -165.243228
where:
bonds (distance) C4'-P energy: -29.918
bonds (distance) P-C4' energy: -29.626
flat angles C4'-P-C4' energy: -32.363
flat angles P-C4'-P energy: -25.180
tors. eta vs tors. theta energy: -48.157
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -559.116532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.116532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.307997 (E_RNA)
where:
Base-Base interactions energy: -400.718
where: short stacking energy: -149.974
Base-Backbone interact. energy: -0.768
local terms energy: -157.821712
where:
bonds (distance) C4'-P energy: -27.745
bonds (distance) P-C4' energy: -34.518
flat angles C4'-P-C4' energy: -31.722
flat angles P-C4'-P energy: -25.415
tors. eta vs tors. theta energy: -38.421
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: 8
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -567.647091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.647091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.079451 (E_RNA)
where:
Base-Base interactions energy: -418.124
where: short stacking energy: -160.785
Base-Backbone interact. energy: -0.001
local terms energy: -149.954245
where:
bonds (distance) C4'-P energy: -22.575
bonds (distance) P-C4' energy: -27.346
flat angles C4'-P-C4' energy: -32.106
flat angles P-C4'-P energy: -20.015
tors. eta vs tors. theta energy: -47.912
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: 7
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -570.033491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.033491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.389362 (E_RNA)
where:
Base-Base interactions energy: -412.641
where: short stacking energy: -163.046
Base-Backbone interact. energy: -0.412
local terms energy: -159.662850
where:
bonds (distance) C4'-P energy: -17.667
bonds (distance) P-C4' energy: -29.459
flat angles C4'-P-C4' energy: -35.326
flat angles P-C4'-P energy: -25.194
tors. eta vs tors. theta energy: -52.017
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.327 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -556.086255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.086255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.475730 (E_RNA)
where:
Base-Base interactions energy: -400.780
where: short stacking energy: -157.122
Base-Backbone interact. energy: -0.000
local terms energy: -155.695777
where:
bonds (distance) C4'-P energy: -28.298
bonds (distance) P-C4' energy: -27.489
flat angles C4'-P-C4' energy: -31.601
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -45.747
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: 10
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -497.808558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.808558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.399851 (E_RNA)
where:
Base-Base interactions energy: -374.147
where: short stacking energy: -134.557
Base-Backbone interact. energy: 1.281
local terms energy: -125.534744
where:
bonds (distance) C4'-P energy: -24.298
bonds (distance) P-C4' energy: -23.279
flat angles C4'-P-C4' energy: -22.595
flat angles P-C4'-P energy: -19.417
tors. eta vs tors. theta energy: -35.945
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -511.552536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.552536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.679579 (E_RNA)
where:
Base-Base interactions energy: -376.437
where: short stacking energy: -141.897
Base-Backbone interact. energy: 0.880
local terms energy: -136.122285
where:
bonds (distance) C4'-P energy: -26.012
bonds (distance) P-C4' energy: -27.888
flat angles C4'-P-C4' energy: -28.747
flat angles P-C4'-P energy: -17.567
tors. eta vs tors. theta energy: -35.908
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: 4
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -484.674522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.674522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.414865 (E_RNA)
where:
Base-Base interactions energy: -359.034
where: short stacking energy: -130.029
Base-Backbone interact. energy: -0.202
local terms energy: -126.178788
where:
bonds (distance) C4'-P energy: -22.128
bonds (distance) P-C4' energy: -24.729
flat angles C4'-P-C4' energy: -26.324
flat angles P-C4'-P energy: -19.742
tors. eta vs tors. theta energy: -33.255
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -480.374759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.374759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.390487 (E_RNA)
where:
Base-Base interactions energy: -354.415
where: short stacking energy: -134.826
Base-Backbone interact. energy: -0.446
local terms energy: -126.529777
where:
bonds (distance) C4'-P energy: -23.623
bonds (distance) P-C4' energy: -23.322
flat angles C4'-P-C4' energy: -23.535
flat angles P-C4'-P energy: -22.308
tors. eta vs tors. theta energy: -33.741
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -461.427832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.427832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.009767 (E_RNA)
where:
Base-Base interactions energy: -343.348
where: short stacking energy: -123.832
Base-Backbone interact. energy: 0.458
local terms energy: -122.119399
where:
bonds (distance) C4'-P energy: -22.608
bonds (distance) P-C4' energy: -24.744
flat angles C4'-P-C4' energy: -25.608
flat angles P-C4'-P energy: -17.280
tors. eta vs tors. theta energy: -31.879
Dist. restrs. and SS energy: 3.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -575.878649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.878649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.122969 (E_RNA)
where:
Base-Base interactions energy: -416.198
where: short stacking energy: -164.985
Base-Backbone interact. energy: -0.006
local terms energy: -159.949732
where:
bonds (distance) C4'-P energy: -27.703
bonds (distance) P-C4' energy: -32.214
flat angles C4'-P-C4' energy: -31.043
flat angles P-C4'-P energy: -18.903
tors. eta vs tors. theta energy: -50.088
Dist. restrs. and SS energy: 0.244 (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: 9
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -550.929190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.929190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.424861 (E_RNA)
where:
Base-Base interactions energy: -404.786
where: short stacking energy: -153.369
Base-Backbone interact. energy: 0.458
local terms energy: -147.097096
where:
bonds (distance) C4'-P energy: -27.820
bonds (distance) P-C4' energy: -24.965
flat angles C4'-P-C4' energy: -34.653
flat angles P-C4'-P energy: -17.082
tors. eta vs tors. theta energy: -42.577
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -568.005647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.005647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.368761 (E_RNA)
where:
Base-Base interactions energy: -417.095
where: short stacking energy: -162.451
Base-Backbone interact. energy: -0.026
local terms energy: -151.247380
where:
bonds (distance) C4'-P energy: -22.248
bonds (distance) P-C4' energy: -23.903
flat angles C4'-P-C4' energy: -30.298
flat angles P-C4'-P energy: -27.362
tors. eta vs tors. theta energy: -47.436
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: 4, replica: 8
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -558.906759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.906759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.155034 (E_RNA)
where:
Base-Base interactions energy: -396.657
where: short stacking energy: -157.066
Base-Backbone interact. energy: -0.017
local terms energy: -162.481061
where:
bonds (distance) C4'-P energy: -29.191
bonds (distance) P-C4' energy: -29.843
flat angles C4'-P-C4' energy: -30.577
flat angles P-C4'-P energy: -22.932
tors. eta vs tors. theta energy: -49.937
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: 1
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -556.497600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.497600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.783229 (E_RNA)
where:
Base-Base interactions energy: -405.739
where: short stacking energy: -157.411
Base-Backbone interact. energy: -0.000
local terms energy: -151.044187
where:
bonds (distance) C4'-P energy: -22.838
bonds (distance) P-C4' energy: -23.724
flat angles C4'-P-C4' energy: -31.420
flat angles P-C4'-P energy: -23.604
tors. eta vs tors. theta energy: -49.459
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: 10
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -505.505839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.505839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.815724 (E_RNA)
where:
Base-Base interactions energy: -377.291
where: short stacking energy: -137.083
Base-Backbone interact. energy: -0.630
local terms energy: -127.894456
where:
bonds (distance) C4'-P energy: -23.382
bonds (distance) P-C4' energy: -18.224
flat angles C4'-P-C4' energy: -31.903
flat angles P-C4'-P energy: -20.526
tors. eta vs tors. theta energy: -33.859
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: 5
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -530.126087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.126087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.877353 (E_RNA)
where:
Base-Base interactions energy: -378.078
where: short stacking energy: -145.233
Base-Backbone interact. energy: -2.000
local terms energy: -150.799184
where:
bonds (distance) C4'-P energy: -28.426
bonds (distance) P-C4' energy: -25.672
flat angles C4'-P-C4' energy: -34.921
flat angles P-C4'-P energy: -20.980
tors. eta vs tors. theta energy: -40.800
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -469.031502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.031502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.731535 (E_RNA)
where:
Base-Base interactions energy: -336.130
where: short stacking energy: -122.166
Base-Backbone interact. energy: -0.836
local terms energy: -132.764957
where:
bonds (distance) C4'-P energy: -23.606
bonds (distance) P-C4' energy: -28.408
flat angles C4'-P-C4' energy: -25.723
flat angles P-C4'-P energy: -20.953
tors. eta vs tors. theta energy: -34.075
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: 9, replica: 6
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -472.637873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.637873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.664144 (E_RNA)
where:
Base-Base interactions energy: -340.682
where: short stacking energy: -120.577
Base-Backbone interact. energy: -0.963
local terms energy: -134.247642
where:
bonds (distance) C4'-P energy: -26.909
bonds (distance) P-C4' energy: -30.283
flat angles C4'-P-C4' energy: -23.649
flat angles P-C4'-P energy: -16.916
tors. eta vs tors. theta energy: -36.491
Dist. restrs. and SS energy: 3.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -467.873662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.873662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.644022 (E_RNA)
where:
Base-Base interactions energy: -343.204
where: short stacking energy: -130.354
Base-Backbone interact. energy: 0.007
local terms energy: -127.447040
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -18.810
flat angles C4'-P-C4' energy: -26.827
flat angles P-C4'-P energy: -18.545
tors. eta vs tors. theta energy: -37.031
Dist. restrs. and SS energy: 2.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -574.201640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.201640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.431877 (E_RNA)
where:
Base-Base interactions energy: -419.115
where: short stacking energy: -160.813
Base-Backbone interact. energy: -0.102
local terms energy: -155.613950
where:
bonds (distance) C4'-P energy: -29.037
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -32.338
flat angles P-C4'-P energy: -19.112
tors. eta vs tors. theta energy: -45.431
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -574.205861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.205861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.327786 (E_RNA)
where:
Base-Base interactions energy: -412.984
where: short stacking energy: -163.949
Base-Backbone interact. energy: -0.001
local terms energy: -161.342662
where:
bonds (distance) C4'-P energy: -25.767
bonds (distance) P-C4' energy: -31.992
flat angles C4'-P-C4' energy: -31.329
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -49.724
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -537.876275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.876275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.187541 (E_RNA)
where:
Base-Base interactions energy: -387.928
where: short stacking energy: -144.582
Base-Backbone interact. energy: 1.133
local terms energy: -151.392842
where:
bonds (distance) C4'-P energy: -22.336
bonds (distance) P-C4' energy: -33.766
flat angles C4'-P-C4' energy: -31.288
flat angles P-C4'-P energy: -25.613
tors. eta vs tors. theta energy: -38.390
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: 8
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -569.645120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.645120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.934949 (E_RNA)
where:
Base-Base interactions energy: -412.136
where: short stacking energy: -166.084
Base-Backbone interact. energy: -0.003
local terms energy: -157.795456
where:
bonds (distance) C4'-P energy: -25.511
bonds (distance) P-C4' energy: -31.031
flat angles C4'-P-C4' energy: -31.432
flat angles P-C4'-P energy: -23.022
tors. eta vs tors. theta energy: -46.799
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -551.525662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.525662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.885571 (E_RNA)
where:
Base-Base interactions energy: -395.740
where: short stacking energy: -149.880
Base-Backbone interact. energy: -0.559
local terms energy: -155.586994
where:
bonds (distance) C4'-P energy: -30.415
bonds (distance) P-C4' energy: -25.557
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -22.849
tors. eta vs tors. theta energy: -47.063
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: 5
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -515.251098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.251098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.434500 (E_RNA)
where:
Base-Base interactions energy: -376.265
where: short stacking energy: -142.863
Base-Backbone interact. energy: 0.259
local terms energy: -140.428497
where:
bonds (distance) C4'-P energy: -19.369
bonds (distance) P-C4' energy: -29.057
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -24.435
tors. eta vs tors. theta energy: -37.867
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: 7, replica: 10
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -492.259902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.259902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.889133 (E_RNA)
where:
Base-Base interactions energy: -357.458
where: short stacking energy: -131.215
Base-Backbone interact. energy: -0.153
local terms energy: -135.278553
where:
bonds (distance) C4'-P energy: -26.910
bonds (distance) P-C4' energy: -27.801
flat angles C4'-P-C4' energy: -30.315
flat angles P-C4'-P energy: -18.569
tors. eta vs tors. theta energy: -31.684
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -481.596496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.596496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.251388 (E_RNA)
where:
Base-Base interactions energy: -353.313
where: short stacking energy: -133.248
Base-Backbone interact. energy: 0.355
local terms energy: -129.293383
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -23.938
flat angles C4'-P-C4' energy: -28.489
flat angles P-C4'-P energy: -20.687
tors. eta vs tors. theta energy: -34.792
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -481.502160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.502160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.772674 (E_RNA)
where:
Base-Base interactions energy: -351.785
where: short stacking energy: -135.975
Base-Backbone interact. energy: 0.507
local terms energy: -132.723268
where:
bonds (distance) C4'-P energy: -25.851
bonds (distance) P-C4' energy: -28.480
flat angles C4'-P-C4' energy: -23.910
flat angles P-C4'-P energy: -21.316
tors. eta vs tors. theta energy: -33.166
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -449.010740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.010740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.633209 (E_RNA)
where:
Base-Base interactions energy: -321.158
where: short stacking energy: -124.407
Base-Backbone interact. energy: -1.386
local terms energy: -129.089131
where:
bonds (distance) C4'-P energy: -22.565
bonds (distance) P-C4' energy: -27.167
flat angles C4'-P-C4' energy: -25.611
flat angles P-C4'-P energy: -20.285
tors. eta vs tors. theta energy: -33.461
Dist. restrs. and SS energy: 2.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -589.484023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.484023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.684251 (E_RNA)
where:
Base-Base interactions energy: -417.677
where: short stacking energy: -164.601
Base-Backbone interact. energy: -0.004
local terms energy: -173.409309
where:
bonds (distance) C4'-P energy: -29.215
bonds (distance) P-C4' energy: -36.559
flat angles C4'-P-C4' energy: -35.096
flat angles P-C4'-P energy: -26.275
tors. eta vs tors. theta energy: -46.264
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -572.448447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.448447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.747311 (E_RNA)
where:
Base-Base interactions energy: -409.003
where: short stacking energy: -159.926
Base-Backbone interact. energy: -0.416
local terms energy: -163.328223
where:
bonds (distance) C4'-P energy: -29.825
bonds (distance) P-C4' energy: -30.717
flat angles C4'-P-C4' energy: -32.036
flat angles P-C4'-P energy: -21.365
tors. eta vs tors. theta energy: -49.386
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -568.940046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.940046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.150135 (E_RNA)
where:
Base-Base interactions energy: -407.107
where: short stacking energy: -158.523
Base-Backbone interact. energy: -0.002
local terms energy: -162.040701
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -27.305
flat angles C4'-P-C4' energy: -31.980
flat angles P-C4'-P energy: -25.545
tors. eta vs tors. theta energy: -51.158
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -536.370338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.370338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.507203 (E_RNA)
where:
Base-Base interactions energy: -393.579
where: short stacking energy: -154.699
Base-Backbone interact. energy: -0.956
local terms energy: -142.971924
where:
bonds (distance) C4'-P energy: -25.531
bonds (distance) P-C4' energy: -24.727
flat angles C4'-P-C4' energy: -33.769
flat angles P-C4'-P energy: -17.785
tors. eta vs tors. theta energy: -41.161
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: 5, replica: 1
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -551.366216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.366216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.485257 (E_RNA)
where:
Base-Base interactions energy: -404.318
where: short stacking energy: -154.876
Base-Backbone interact. energy: -0.029
local terms energy: -147.138150
where:
bonds (distance) C4'-P energy: -30.527
bonds (distance) P-C4' energy: -25.025
flat angles C4'-P-C4' energy: -26.665
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -43.755
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: 6, replica: 5
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -504.718561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.718561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.580145 (E_RNA)
where:
Base-Base interactions energy: -367.430
where: short stacking energy: -137.436
Base-Backbone interact. energy: 0.708
local terms energy: -138.858132
where:
bonds (distance) C4'-P energy: -22.482
bonds (distance) P-C4' energy: -28.670
flat angles C4'-P-C4' energy: -28.748
flat angles P-C4'-P energy: -25.278
tors. eta vs tors. theta energy: -33.680
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: 7, replica: 10
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -501.128046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.128046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.954058 (E_RNA)
where:
Base-Base interactions energy: -370.829
where: short stacking energy: -138.934
Base-Backbone interact. energy: -0.863
local terms energy: -130.261558
where:
bonds (distance) C4'-P energy: -26.589
bonds (distance) P-C4' energy: -21.366
flat angles C4'-P-C4' energy: -29.733
flat angles P-C4'-P energy: -14.179
tors. eta vs tors. theta energy: -38.395
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: 8, replica: 4
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -456.509828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.509828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.032970 (E_RNA)
where:
Base-Base interactions energy: -331.797
where: short stacking energy: -134.350
Base-Backbone interact. energy: -0.220
local terms energy: -126.016071
where:
bonds (distance) C4'-P energy: -19.219
bonds (distance) P-C4' energy: -22.790
flat angles C4'-P-C4' energy: -25.325
flat angles P-C4'-P energy: -23.380
tors. eta vs tors. theta energy: -35.302
Dist. restrs. and SS energy: 1.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -484.817353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.817353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.748771 (E_RNA)
where:
Base-Base interactions energy: -361.637
where: short stacking energy: -137.581
Base-Backbone interact. energy: 1.242
local terms energy: -127.353255
where:
bonds (distance) C4'-P energy: -28.535
bonds (distance) P-C4' energy: -20.267
flat angles C4'-P-C4' energy: -30.159
flat angles P-C4'-P energy: -15.547
tors. eta vs tors. theta energy: -32.845
Dist. restrs. and SS energy: 2.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -458.772976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.772976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.975224 (E_RNA)
where:
Base-Base interactions energy: -331.790
where: short stacking energy: -129.135
Base-Backbone interact. energy: -0.478
local terms energy: -130.707069
where:
bonds (distance) C4'-P energy: -12.212
bonds (distance) P-C4' energy: -27.062
flat angles C4'-P-C4' energy: -33.134
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -37.406
Dist. restrs. and SS energy: 4.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -582.072494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.072494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.242923 (E_RNA)
where:
Base-Base interactions energy: -429.353
where: short stacking energy: -170.124
Base-Backbone interact. energy: -0.238
local terms energy: -152.651052
where:
bonds (distance) C4'-P energy: -24.512
bonds (distance) P-C4' energy: -21.461
flat angles C4'-P-C4' energy: -33.624
flat angles P-C4'-P energy: -23.923
tors. eta vs tors. theta energy: -49.131
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: 3
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -582.775764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.775764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.973690 (E_RNA)
where:
Base-Base interactions energy: -419.180
where: short stacking energy: -167.806
Base-Backbone interact. energy: -0.051
local terms energy: -163.741943
where:
bonds (distance) C4'-P energy: -23.510
bonds (distance) P-C4' energy: -27.034
flat angles C4'-P-C4' energy: -36.766
flat angles P-C4'-P energy: -24.297
tors. eta vs tors. theta energy: -52.135
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: 8
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -561.651111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.651111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.903092 (E_RNA)
where:
Base-Base interactions energy: -403.450
where: short stacking energy: -160.492
Base-Backbone interact. energy: -0.294
local terms energy: -158.159837
where:
bonds (distance) C4'-P energy: -23.927
bonds (distance) P-C4' energy: -27.640
flat angles C4'-P-C4' energy: -32.678
flat angles P-C4'-P energy: -23.305
tors. eta vs tors. theta energy: -50.610
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -527.176072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.176072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.358251 (E_RNA)
where:
Base-Base interactions energy: -401.153
where: short stacking energy: -157.193
Base-Backbone interact. energy: 5.120
local terms energy: -131.324831
where:
bonds (distance) C4'-P energy: -22.845
bonds (distance) P-C4' energy: -24.202
flat angles C4'-P-C4' energy: -26.890
flat angles P-C4'-P energy: -21.280
tors. eta vs tors. theta energy: -36.107
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -559.056985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.056985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.362307 (E_RNA)
where:
Base-Base interactions energy: -398.483
where: short stacking energy: -159.356
Base-Backbone interact. energy: -0.067
local terms energy: -160.811813
where:
bonds (distance) C4'-P energy: -24.108
bonds (distance) P-C4' energy: -28.584
flat angles C4'-P-C4' energy: -33.257
flat angles P-C4'-P energy: -25.572
tors. eta vs tors. theta energy: -49.292
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -516.029592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.029592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.074595 (E_RNA)
where:
Base-Base interactions energy: -383.118
where: short stacking energy: -147.646
Base-Backbone interact. energy: -0.550
local terms energy: -133.406232
where:
bonds (distance) C4'-P energy: -26.965
bonds (distance) P-C4' energy: -17.442
flat angles C4'-P-C4' energy: -32.429
flat angles P-C4'-P energy: -17.562
tors. eta vs tors. theta energy: -39.008
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -506.311622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.311622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.556546 (E_RNA)
where:
Base-Base interactions energy: -379.302
where: short stacking energy: -145.886
Base-Backbone interact. energy: 6.402
local terms energy: -133.657179
where:
bonds (distance) C4'-P energy: -21.966
bonds (distance) P-C4' energy: -27.370
flat angles C4'-P-C4' energy: -28.210
flat angles P-C4'-P energy: -18.973
tors. eta vs tors. theta energy: -37.138
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: 8, replica: 6
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -495.384537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.384537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.097943 (E_RNA)
where:
Base-Base interactions energy: -359.239
where: short stacking energy: -143.005
Base-Backbone interact. energy: -1.934
local terms energy: -138.925442
where:
bonds (distance) C4'-P energy: -27.209
bonds (distance) P-C4' energy: -27.430
flat angles C4'-P-C4' energy: -29.129
flat angles P-C4'-P energy: -20.298
tors. eta vs tors. theta energy: -34.860
Dist. restrs. and SS energy: 4.713 (S_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: 289
Temperature: 1.300000
Total energy: -450.073473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.073473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.684420 (E_RNA)
where:
Base-Base interactions energy: -342.292
where: short stacking energy: -125.507
Base-Backbone interact. energy: 4.298
local terms energy: -112.690395
where:
bonds (distance) C4'-P energy: -19.360
bonds (distance) P-C4' energy: -21.398
flat angles C4'-P-C4' energy: -24.612
flat angles P-C4'-P energy: -13.342
tors. eta vs tors. theta energy: -33.978
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -449.776818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.776818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.429648 (E_RNA)
where:
Base-Base interactions energy: -339.987
where: short stacking energy: -122.388
Base-Backbone interact. energy: -0.096
local terms energy: -115.346231
where:
bonds (distance) C4'-P energy: -20.390
bonds (distance) P-C4' energy: -21.935
flat angles C4'-P-C4' energy: -28.282
flat angles P-C4'-P energy: -19.278
tors. eta vs tors. theta energy: -25.461
Dist. restrs. and SS energy: 5.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -583.330211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.330211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.550325 (E_RNA)
where:
Base-Base interactions energy: -421.533
where: short stacking energy: -166.639
Base-Backbone interact. energy: -0.004
local terms energy: -163.488960
where:
bonds (distance) C4'-P energy: -25.818
bonds (distance) P-C4' energy: -29.997
flat angles C4'-P-C4' energy: -32.762
flat angles P-C4'-P energy: -25.909
tors. eta vs tors. theta energy: -49.003
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -569.315455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.315455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.745829 (E_RNA)
where:
Base-Base interactions energy: -414.182
where: short stacking energy: -162.485
Base-Backbone interact. energy: -0.008
local terms energy: -155.555566
where:
bonds (distance) C4'-P energy: -24.083
bonds (distance) P-C4' energy: -30.477
flat angles C4'-P-C4' energy: -33.757
flat angles P-C4'-P energy: -18.137
tors. eta vs tors. theta energy: -49.101
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: 8
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -572.230771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.230771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.431591 (E_RNA)
where:
Base-Base interactions energy: -408.554
where: short stacking energy: -158.662
Base-Backbone interact. energy: -0.213
local terms energy: -163.664199
where:
bonds (distance) C4'-P energy: -25.793
bonds (distance) P-C4' energy: -27.954
flat angles C4'-P-C4' energy: -36.002
flat angles P-C4'-P energy: -24.620
tors. eta vs tors. theta energy: -49.296
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -539.521570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.521570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.047871 (E_RNA)
where:
Base-Base interactions energy: -397.021
where: short stacking energy: -155.530
Base-Backbone interact. energy: 1.718
local terms energy: -144.745141
where:
bonds (distance) C4'-P energy: -26.565
bonds (distance) P-C4' energy: -26.747
flat angles C4'-P-C4' energy: -34.374
flat angles P-C4'-P energy: -19.862
tors. eta vs tors. theta energy: -37.197
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -548.331746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.331746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.681448 (E_RNA)
where:
Base-Base interactions energy: -402.799
where: short stacking energy: -156.852
Base-Backbone interact. energy: -0.041
local terms energy: -145.841339
where:
bonds (distance) C4'-P energy: -16.312
bonds (distance) P-C4' energy: -24.454
flat angles C4'-P-C4' energy: -32.392
flat angles P-C4'-P energy: -26.969
tors. eta vs tors. theta energy: -45.715
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: 5
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -531.891018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.891018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.993412 (E_RNA)
where:
Base-Base interactions energy: -391.010
where: short stacking energy: -152.497
Base-Backbone interact. energy: 1.959
local terms energy: -142.942195
where:
bonds (distance) C4'-P energy: -24.049
bonds (distance) P-C4' energy: -24.895
flat angles C4'-P-C4' energy: -32.631
flat angles P-C4'-P energy: -22.485
tors. eta vs tors. theta energy: -38.882
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -498.765222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.765222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.966963 (E_RNA)
where:
Base-Base interactions energy: -373.527
where: short stacking energy: -134.515
Base-Backbone interact. energy: -0.464
local terms energy: -124.975943
where:
bonds (distance) C4'-P energy: -21.801
bonds (distance) P-C4' energy: -20.569
flat angles C4'-P-C4' energy: -28.686
flat angles P-C4'-P energy: -18.986
tors. eta vs tors. theta energy: -34.933
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: 8, replica: 6
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -482.039747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.039747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.301891 (E_RNA)
where:
Base-Base interactions energy: -347.455
where: short stacking energy: -120.892
Base-Backbone interact. energy: -0.924
local terms energy: -135.922284
where:
bonds (distance) C4'-P energy: -22.309
bonds (distance) P-C4' energy: -29.707
flat angles C4'-P-C4' energy: -27.582
flat angles P-C4'-P energy: -22.593
tors. eta vs tors. theta energy: -33.731
Dist. restrs. and SS energy: 2.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -465.399507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.399507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.454161 (E_RNA)
where:
Base-Base interactions energy: -352.475
where: short stacking energy: -131.229
Base-Backbone interact. energy: 0.867
local terms energy: -119.845356
where:
bonds (distance) C4'-P energy: -24.773
bonds (distance) P-C4' energy: -19.174
flat angles C4'-P-C4' energy: -24.569
flat angles P-C4'-P energy: -11.125
tors. eta vs tors. theta energy: -40.203
Dist. restrs. and SS energy: 6.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -446.967493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.967493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.067513 (E_RNA)
where:
Base-Base interactions energy: -337.137
where: short stacking energy: -134.855
Base-Backbone interact. energy: -0.160
local terms energy: -111.770536
where:
bonds (distance) C4'-P energy: -29.081
bonds (distance) P-C4' energy: -23.346
flat angles C4'-P-C4' energy: -19.354
flat angles P-C4'-P energy: -11.200
tors. eta vs tors. theta energy: -28.790
Dist. restrs. and SS energy: 2.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -583.932723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.932723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.140915 (E_RNA)
where:
Base-Base interactions energy: -416.409
where: short stacking energy: -166.160
Base-Backbone interact. energy: -0.048
local terms energy: -167.684340
where:
bonds (distance) C4'-P energy: -27.613
bonds (distance) P-C4' energy: -34.383
flat angles C4'-P-C4' energy: -33.510
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -49.564
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: 2, replica: 8
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -581.751169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.751169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.909091 (E_RNA)
where:
Base-Base interactions energy: -424.835
where: short stacking energy: -167.369
Base-Backbone interact. energy: -0.279
local terms energy: -156.795503
where:
bonds (distance) C4'-P energy: -18.407
bonds (distance) P-C4' energy: -31.537
flat angles C4'-P-C4' energy: -34.338
flat angles P-C4'-P energy: -22.581
tors. eta vs tors. theta energy: -49.933
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: 291
Temperature: 1.000000
Total energy: -578.230062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.230062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.329658 (E_RNA)
where:
Base-Base interactions energy: -418.388
where: short stacking energy: -165.342
Base-Backbone interact. energy: -0.009
local terms energy: -159.933127
where:
bonds (distance) C4'-P energy: -30.017
bonds (distance) P-C4' energy: -28.221
flat angles C4'-P-C4' energy: -35.085
flat angles P-C4'-P energy: -22.241
tors. eta vs tors. theta energy: -44.370
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: 1
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -564.257844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.257844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.514502 (E_RNA)
where:
Base-Base interactions energy: -413.733
where: short stacking energy: -162.965
Base-Backbone interact. energy: -0.001
local terms energy: -150.780968
where:
bonds (distance) C4'-P energy: -26.537
bonds (distance) P-C4' energy: -24.189
flat angles C4'-P-C4' energy: -28.470
flat angles P-C4'-P energy: -22.891
tors. eta vs tors. theta energy: -48.694
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -527.615985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.615985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.634354 (E_RNA)
where:
Base-Base interactions energy: -377.783
where: short stacking energy: -145.174
Base-Backbone interact. energy: -0.770
local terms energy: -150.080811
where:
bonds (distance) C4'-P energy: -24.097
bonds (distance) P-C4' energy: -29.005
flat angles C4'-P-C4' energy: -31.275
flat angles P-C4'-P energy: -24.686
tors. eta vs tors. theta energy: -41.019
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -511.867718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.867718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.459405 (E_RNA)
where:
Base-Base interactions energy: -380.640
where: short stacking energy: -146.817
Base-Backbone interact. energy: -1.702
local terms energy: -130.117770
where:
bonds (distance) C4'-P energy: -25.978
bonds (distance) P-C4' energy: -21.098
flat angles C4'-P-C4' energy: -29.037
flat angles P-C4'-P energy: -16.330
tors. eta vs tors. theta energy: -37.675
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -495.612116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.612116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.030099 (E_RNA)
where:
Base-Base interactions energy: -366.801
where: short stacking energy: -133.072
Base-Backbone interact. energy: -0.092
local terms energy: -129.136279
where:
bonds (distance) C4'-P energy: -20.081
bonds (distance) P-C4' energy: -25.515
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -17.634
tors. eta vs tors. theta energy: -36.322
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -477.425599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.425599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.779477 (E_RNA)
where:
Base-Base interactions energy: -348.761
where: short stacking energy: -134.399
Base-Backbone interact. energy: -0.420
local terms energy: -130.598439
where:
bonds (distance) C4'-P energy: -29.170
bonds (distance) P-C4' energy: -27.128
flat angles C4'-P-C4' energy: -21.356
flat angles P-C4'-P energy: -15.913
tors. eta vs tors. theta energy: -37.032
Dist. restrs. and SS energy: 2.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -477.422933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.422933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.665137 (E_RNA)
where:
Base-Base interactions energy: -344.638
where: short stacking energy: -128.008
Base-Backbone interact. energy: 1.887
local terms energy: -135.914378
where:
bonds (distance) C4'-P energy: -20.542
bonds (distance) P-C4' energy: -31.640
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -14.770
tors. eta vs tors. theta energy: -35.966
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -458.935958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.935958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.259910 (E_RNA)
where:
Base-Base interactions energy: -336.996
where: short stacking energy: -129.232
Base-Backbone interact. energy: -0.438
local terms energy: -122.825590
where:
bonds (distance) C4'-P energy: -18.182
bonds (distance) P-C4' energy: -27.971
flat angles C4'-P-C4' energy: -19.317
flat angles P-C4'-P energy: -21.539
tors. eta vs tors. theta energy: -35.816
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -589.285711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.285711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.338612 (E_RNA)
where:
Base-Base interactions energy: -431.677
where: short stacking energy: -175.399
Base-Backbone interact. energy: -0.008
local terms energy: -157.653170
where:
bonds (distance) C4'-P energy: -24.631
bonds (distance) P-C4' energy: -24.508
flat angles C4'-P-C4' energy: -35.917
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -49.915
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -578.993984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.993984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.293519 (E_RNA)
where:
Base-Base interactions energy: -416.176
where: short stacking energy: -162.158
Base-Backbone interact. energy: -0.003
local terms energy: -163.114229
where:
bonds (distance) C4'-P energy: -31.812
bonds (distance) P-C4' energy: -26.746
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -27.775
tors. eta vs tors. theta energy: -47.078
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -569.917820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.917820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.136359 (E_RNA)
where:
Base-Base interactions energy: -410.122
where: short stacking energy: -166.411
Base-Backbone interact. energy: -0.005
local terms energy: -160.009119
where:
bonds (distance) C4'-P energy: -25.375
bonds (distance) P-C4' energy: -31.792
flat angles C4'-P-C4' energy: -34.359
flat angles P-C4'-P energy: -19.990
tors. eta vs tors. theta energy: -48.494
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -555.647522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.647522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.125017 (E_RNA)
where:
Base-Base interactions energy: -409.220
where: short stacking energy: -158.056
Base-Backbone interact. energy: -0.047
local terms energy: -146.858486
where:
bonds (distance) C4'-P energy: -24.863
bonds (distance) P-C4' energy: -25.851
flat angles C4'-P-C4' energy: -28.927
flat angles P-C4'-P energy: -22.842
tors. eta vs tors. theta energy: -44.375
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -535.596807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.596807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.286398 (E_RNA)
where:
Base-Base interactions energy: -383.131
where: short stacking energy: -146.854
Base-Backbone interact. energy: -1.135
local terms energy: -153.020267
where:
bonds (distance) C4'-P energy: -33.400
bonds (distance) P-C4' energy: -27.194
flat angles C4'-P-C4' energy: -28.914
flat angles P-C4'-P energy: -20.574
tors. eta vs tors. theta energy: -42.939
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -508.119493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.119493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.251564 (E_RNA)
where:
Base-Base interactions energy: -367.697
where: short stacking energy: -133.444
Base-Backbone interact. energy: -0.886
local terms energy: -140.668260
where:
bonds (distance) C4'-P energy: -27.025
bonds (distance) P-C4' energy: -29.845
flat angles C4'-P-C4' energy: -31.059
flat angles P-C4'-P energy: -18.056
tors. eta vs tors. theta energy: -34.682
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -511.552425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.552425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.970971 (E_RNA)
where:
Base-Base interactions energy: -385.233
where: short stacking energy: -142.091
Base-Backbone interact. energy: 2.011
local terms energy: -128.748936
where:
bonds (distance) C4'-P energy: -20.302
bonds (distance) P-C4' energy: -24.308
flat angles C4'-P-C4' energy: -30.920
flat angles P-C4'-P energy: -19.286
tors. eta vs tors. theta energy: -33.934
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -473.520719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.520719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.852092 (E_RNA)
where:
Base-Base interactions energy: -355.959
where: short stacking energy: -125.032
Base-Backbone interact. energy: 1.320
local terms energy: -119.213635
where:
bonds (distance) C4'-P energy: -18.162
bonds (distance) P-C4' energy: -26.792
flat angles C4'-P-C4' energy: -25.931
flat angles P-C4'-P energy: -16.944
tors. eta vs tors. theta energy: -31.385
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: 9, replica: 4
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -471.933712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.933712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.556267 (E_RNA)
where:
Base-Base interactions energy: -355.955
where: short stacking energy: -127.039
Base-Backbone interact. energy: 3.678
local terms energy: -120.279020
where:
bonds (distance) C4'-P energy: -18.618
bonds (distance) P-C4' energy: -23.330
flat angles C4'-P-C4' energy: -26.949
flat angles P-C4'-P energy: -19.642
tors. eta vs tors. theta energy: -31.741
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -451.299999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.299999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.048816 (E_RNA)
where:
Base-Base interactions energy: -323.370
where: short stacking energy: -117.579
Base-Backbone interact. energy: -0.301
local terms energy: -131.377363
where:
bonds (distance) C4'-P energy: -21.942
bonds (distance) P-C4' energy: -25.063
flat angles C4'-P-C4' energy: -27.520
flat angles P-C4'-P energy: -22.215
tors. eta vs tors. theta energy: -34.637
Dist. restrs. and SS energy: 3.749 (S_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: 293
Temperature: 0.900000
Total energy: -590.729712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.729712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.916782 (E_RNA)
where:
Base-Base interactions energy: -426.118
where: short stacking energy: -170.114
Base-Backbone interact. energy: -0.041
local terms energy: -164.757387
where:
bonds (distance) C4'-P energy: -27.749
bonds (distance) P-C4' energy: -28.165
flat angles C4'-P-C4' energy: -32.599
flat angles P-C4'-P energy: -25.482
tors. eta vs tors. theta energy: -50.762
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: 293
Temperature: 0.950000
Total energy: -584.569024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.569024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.690963 (E_RNA)
where:
Base-Base interactions energy: -420.828
where: short stacking energy: -163.631
Base-Backbone interact. energy: -0.001
local terms energy: -164.194529
where:
bonds (distance) C4'-P energy: -25.675
bonds (distance) P-C4' energy: -33.105
flat angles C4'-P-C4' energy: -31.357
flat angles P-C4'-P energy: -22.368
tors. eta vs tors. theta energy: -51.690
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -566.062732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.062732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.569967 (E_RNA)
where:
Base-Base interactions energy: -408.527
where: short stacking energy: -160.688
Base-Backbone interact. energy: -0.020
local terms energy: -158.395973
where:
bonds (distance) C4'-P energy: -24.790
bonds (distance) P-C4' energy: -32.565
flat angles C4'-P-C4' energy: -29.899
flat angles P-C4'-P energy: -24.905
tors. eta vs tors. theta energy: -46.237
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -549.180083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.180083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.336996 (E_RNA)
where:
Base-Base interactions energy: -389.869
where: short stacking energy: -152.199
Base-Backbone interact. energy: -0.031
local terms energy: -159.437200
where:
bonds (distance) C4'-P energy: -32.821
bonds (distance) P-C4' energy: -22.789
flat angles C4'-P-C4' energy: -32.480
flat angles P-C4'-P energy: -25.229
tors. eta vs tors. theta energy: -46.118
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -523.603633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.603633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.040261 (E_RNA)
where:
Base-Base interactions energy: -389.130
where: short stacking energy: -146.110
Base-Backbone interact. energy: -0.722
local terms energy: -134.188055
where:
bonds (distance) C4'-P energy: -24.280
bonds (distance) P-C4' energy: -23.486
flat angles C4'-P-C4' energy: -29.029
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -35.542
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -520.620950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.620950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.595104 (E_RNA)
where:
Base-Base interactions energy: -384.440
where: short stacking energy: -139.152
Base-Backbone interact. energy: 4.210
local terms energy: -141.365843
where:
bonds (distance) C4'-P energy: -25.476
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -29.676
flat angles P-C4'-P energy: -21.362
tors. eta vs tors. theta energy: -36.575
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -488.197659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.197659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.414952 (E_RNA)
where:
Base-Base interactions energy: -364.155
where: short stacking energy: -136.348
Base-Backbone interact. energy: 0.121
local terms energy: -128.381189
where:
bonds (distance) C4'-P energy: -19.868
bonds (distance) P-C4' energy: -23.330
flat angles C4'-P-C4' energy: -27.852
flat angles P-C4'-P energy: -21.150
tors. eta vs tors. theta energy: -36.181
Dist. restrs. and SS energy: 4.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -488.311558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.311558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.057310 (E_RNA)
where:
Base-Base interactions energy: -354.110
where: short stacking energy: -140.924
Base-Backbone interact. energy: 1.497
local terms energy: -137.444783
where:
bonds (distance) C4'-P energy: -21.962
bonds (distance) P-C4' energy: -24.745
flat angles C4'-P-C4' energy: -28.224
flat angles P-C4'-P energy: -22.499
tors. eta vs tors. theta energy: -40.014
Dist. restrs. and SS energy: 1.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -457.397121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.397121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.037934 (E_RNA)
where:
Base-Base interactions energy: -342.659
where: short stacking energy: -128.943
Base-Backbone interact. energy: 3.837
local terms energy: -122.215877
where:
bonds (distance) C4'-P energy: -15.318
bonds (distance) P-C4' energy: -28.537
flat angles C4'-P-C4' energy: -26.075
flat angles P-C4'-P energy: -20.329
tors. eta vs tors. theta energy: -31.958
Dist. restrs. and SS energy: 3.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -459.340668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.340668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.513022 (E_RNA)
where:
Base-Base interactions energy: -344.059
where: short stacking energy: -132.203
Base-Backbone interact. energy: -1.210
local terms energy: -120.318196
where:
bonds (distance) C4'-P energy: -20.039
bonds (distance) P-C4' energy: -22.878
flat angles C4'-P-C4' energy: -27.520
flat angles P-C4'-P energy: -17.979
tors. eta vs tors. theta energy: -31.903
Dist. restrs. and SS energy: 4.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -582.179331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.179331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.227096 (E_RNA)
where:
Base-Base interactions energy: -430.128
where: short stacking energy: -169.085
Base-Backbone interact. energy: -0.001
local terms energy: -152.159618
where:
bonds (distance) C4'-P energy: -24.957
bonds (distance) P-C4' energy: -24.631
flat angles C4'-P-C4' energy: -30.747
flat angles P-C4'-P energy: -23.994
tors. eta vs tors. theta energy: -47.831
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -572.107435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.107435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.439163 (E_RNA)
where:
Base-Base interactions energy: -418.781
where: short stacking energy: -160.790
Base-Backbone interact. energy: -0.358
local terms energy: -153.299628
where:
bonds (distance) C4'-P energy: -26.040
bonds (distance) P-C4' energy: -25.672
flat angles C4'-P-C4' energy: -33.394
flat angles P-C4'-P energy: -21.552
tors. eta vs tors. theta energy: -46.641
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -569.851730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.851730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.922347 (E_RNA)
where:
Base-Base interactions energy: -413.765
where: short stacking energy: -160.326
Base-Backbone interact. energy: -0.142
local terms energy: -156.014652
where:
bonds (distance) C4'-P energy: -29.923
bonds (distance) P-C4' energy: -25.853
flat angles C4'-P-C4' energy: -24.777
flat angles P-C4'-P energy: -23.954
tors. eta vs tors. theta energy: -51.508
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -559.578211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.578211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.884013 (E_RNA)
where:
Base-Base interactions energy: -408.063
where: short stacking energy: -165.202
Base-Backbone interact. energy: -0.042
local terms energy: -153.520531
where:
bonds (distance) C4'-P energy: -25.681
bonds (distance) P-C4' energy: -18.413
flat angles C4'-P-C4' energy: -36.008
flat angles P-C4'-P energy: -25.919
tors. eta vs tors. theta energy: -47.499
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -522.378896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.378896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.003651 (E_RNA)
where:
Base-Base interactions energy: -382.376
where: short stacking energy: -144.300
Base-Backbone interact. energy: -0.857
local terms energy: -139.770252
where:
bonds (distance) C4'-P energy: -25.133
bonds (distance) P-C4' energy: -27.906
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -19.017
tors. eta vs tors. theta energy: -35.212
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -502.534285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.534285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.316163 (E_RNA)
where:
Base-Base interactions energy: -369.170
where: short stacking energy: -142.605
Base-Backbone interact. energy: -0.772
local terms energy: -135.374141
where:
bonds (distance) C4'-P energy: -18.531
bonds (distance) P-C4' energy: -28.434
flat angles C4'-P-C4' energy: -29.367
flat angles P-C4'-P energy: -20.637
tors. eta vs tors. theta energy: -38.405
Dist. restrs. and SS energy: 2.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -506.185019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.185019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.154873 (E_RNA)
where:
Base-Base interactions energy: -374.199
where: short stacking energy: -147.838
Base-Backbone interact. energy: 2.606
local terms energy: -135.561809
where:
bonds (distance) C4'-P energy: -18.925
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -29.794
flat angles P-C4'-P energy: -20.512
tors. eta vs tors. theta energy: -38.513
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -496.840857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.840857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.041822 (E_RNA)
where:
Base-Base interactions energy: -361.091
where: short stacking energy: -135.601
Base-Backbone interact. energy: 5.688
local terms energy: -142.638967
where:
bonds (distance) C4'-P energy: -24.755
bonds (distance) P-C4' energy: -28.186
flat angles C4'-P-C4' energy: -32.079
flat angles P-C4'-P energy: -22.151
tors. eta vs tors. theta energy: -35.467
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -471.020268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.020268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.492614 (E_RNA)
where:
Base-Base interactions energy: -351.372
where: short stacking energy: -135.991
Base-Backbone interact. energy: 0.249
local terms energy: -127.369713
where:
bonds (distance) C4'-P energy: -24.405
bonds (distance) P-C4' energy: -24.939
flat angles C4'-P-C4' energy: -29.242
flat angles P-C4'-P energy: -14.678
tors. eta vs tors. theta energy: -34.105
Dist. restrs. and SS energy: 7.472 (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: 6
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -466.956062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.956062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.799665 (E_RNA)
where:
Base-Base interactions energy: -339.715
where: short stacking energy: -130.162
Base-Backbone interact. energy: -0.190
local terms energy: -127.894762
where:
bonds (distance) C4'-P energy: -20.134
bonds (distance) P-C4' energy: -24.919
flat angles C4'-P-C4' energy: -27.880
flat angles P-C4'-P energy: -21.765
tors. eta vs tors. theta energy: -33.196
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: 1, replica: 7
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -588.679960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.679960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.824920 (E_RNA)
where:
Base-Base interactions energy: -427.299
where: short stacking energy: -169.847
Base-Backbone interact. energy: -0.058
local terms energy: -162.339804
where:
bonds (distance) C4'-P energy: -31.761
bonds (distance) P-C4' energy: -28.800
flat angles C4'-P-C4' energy: -26.277
flat angles P-C4'-P energy: -24.605
tors. eta vs tors. theta energy: -50.899
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -572.580187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.580187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.854403 (E_RNA)
where:
Base-Base interactions energy: -414.825
where: short stacking energy: -159.467
Base-Backbone interact. energy: -0.002
local terms energy: -158.027229
where:
bonds (distance) C4'-P energy: -27.085
bonds (distance) P-C4' energy: -29.047
flat angles C4'-P-C4' energy: -30.737
flat angles P-C4'-P energy: -21.517
tors. eta vs tors. theta energy: -49.641
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -569.553862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.553862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.833245 (E_RNA)
where:
Base-Base interactions energy: -413.894
where: short stacking energy: -165.519
Base-Backbone interact. energy: -0.004
local terms energy: -155.935389
where:
bonds (distance) C4'-P energy: -24.586
bonds (distance) P-C4' energy: -29.743
flat angles C4'-P-C4' energy: -31.111
flat angles P-C4'-P energy: -22.413
tors. eta vs tors. theta energy: -48.081
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: 3
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -571.667338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.667338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.061760 (E_RNA)
where:
Base-Base interactions energy: -414.510
where: short stacking energy: -168.185
Base-Backbone interact. energy: -0.182
local terms energy: -157.514516
where:
bonds (distance) C4'-P energy: -28.470
bonds (distance) P-C4' energy: -27.706
flat angles C4'-P-C4' energy: -28.007
flat angles P-C4'-P energy: -24.539
tors. eta vs tors. theta energy: -48.792
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -526.052667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.052667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.498586 (E_RNA)
where:
Base-Base interactions energy: -391.630
where: short stacking energy: -139.987
Base-Backbone interact. energy: 3.095
local terms energy: -137.963927
where:
bonds (distance) C4'-P energy: -24.430
bonds (distance) P-C4' energy: -27.052
flat angles C4'-P-C4' energy: -30.166
flat angles P-C4'-P energy: -17.686
tors. eta vs tors. theta energy: -38.630
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: 6, replica: 4
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -514.719843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.719843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.031072 (E_RNA)
where:
Base-Base interactions energy: -392.148
where: short stacking energy: -149.738
Base-Backbone interact. energy: 1.277
local terms energy: -124.160792
where:
bonds (distance) C4'-P energy: -18.132
bonds (distance) P-C4' energy: -26.291
flat angles C4'-P-C4' energy: -23.546
flat angles P-C4'-P energy: -20.038
tors. eta vs tors. theta energy: -36.155
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: 5
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -506.265583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.265583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.362925 (E_RNA)
where:
Base-Base interactions energy: -374.463
where: short stacking energy: -135.933
Base-Backbone interact. energy: -0.560
local terms energy: -131.339921
where:
bonds (distance) C4'-P energy: -23.949
bonds (distance) P-C4' energy: -22.592
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -21.128
tors. eta vs tors. theta energy: -33.378
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: 8, replica: 9
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -494.337209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.337209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.758159 (E_RNA)
where:
Base-Base interactions energy: -366.905
where: short stacking energy: -136.280
Base-Backbone interact. energy: 0.127
local terms energy: -128.979828
where:
bonds (distance) C4'-P energy: -27.178
bonds (distance) P-C4' energy: -23.627
flat angles C4'-P-C4' energy: -23.698
flat angles P-C4'-P energy: -19.605
tors. eta vs tors. theta energy: -34.871
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -485.100248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.100248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.899923 (E_RNA)
where:
Base-Base interactions energy: -357.527
where: short stacking energy: -134.504
Base-Backbone interact. energy: -1.240
local terms energy: -127.132094
where:
bonds (distance) C4'-P energy: -16.561
bonds (distance) P-C4' energy: -27.467
flat angles C4'-P-C4' energy: -25.998
flat angles P-C4'-P energy: -20.085
tors. eta vs tors. theta energy: -37.021
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: 6
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -465.746458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.746458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.590506 (E_RNA)
where:
Base-Base interactions energy: -344.693
where: short stacking energy: -121.407
Base-Backbone interact. energy: 0.389
local terms energy: -122.670936
where:
bonds (distance) C4'-P energy: -21.060
bonds (distance) P-C4' energy: -26.484
flat angles C4'-P-C4' energy: -29.188
flat angles P-C4'-P energy: -17.224
tors. eta vs tors. theta energy: -28.715
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -583.186302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.186302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.416280 (E_RNA)
where:
Base-Base interactions energy: -418.498
where: short stacking energy: -161.915
Base-Backbone interact. energy: -0.083
local terms energy: -164.858778
where:
bonds (distance) C4'-P energy: -24.717
bonds (distance) P-C4' energy: -28.517
flat angles C4'-P-C4' energy: -33.949
flat angles P-C4'-P energy: -26.189
tors. eta vs tors. theta energy: -51.488
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -579.777350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.777350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.201738 (E_RNA)
where:
Base-Base interactions energy: -422.464
where: short stacking energy: -163.930
Base-Backbone interact. energy: -0.010
local terms energy: -157.727848
where:
bonds (distance) C4'-P energy: -25.193
bonds (distance) P-C4' energy: -27.790
flat angles C4'-P-C4' energy: -35.039
flat angles P-C4'-P energy: -21.608
tors. eta vs tors. theta energy: -48.097
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -570.965876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.965876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.394227 (E_RNA)
where:
Base-Base interactions energy: -406.290
where: short stacking energy: -159.145
Base-Backbone interact. energy: -0.019
local terms energy: -165.085936
where:
bonds (distance) C4'-P energy: -29.178
bonds (distance) P-C4' energy: -28.777
flat angles C4'-P-C4' energy: -33.431
flat angles P-C4'-P energy: -22.991
tors. eta vs tors. theta energy: -50.708
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -561.904211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.904211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.097557 (E_RNA)
where:
Base-Base interactions energy: -402.316
where: short stacking energy: -159.165
Base-Backbone interact. energy: -0.052
local terms energy: -162.642512
where:
bonds (distance) C4'-P energy: -31.734
bonds (distance) P-C4' energy: -28.783
flat angles C4'-P-C4' energy: -34.415
flat angles P-C4'-P energy: -19.711
tors. eta vs tors. theta energy: -47.999
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.913 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -527.084131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.084131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.498773 (E_RNA)
where:
Base-Base interactions energy: -388.579
where: short stacking energy: -148.318
Base-Backbone interact. energy: 0.094
local terms energy: -139.013809
where:
bonds (distance) C4'-P energy: -27.501
bonds (distance) P-C4' energy: -31.521
flat angles C4'-P-C4' energy: -29.450
flat angles P-C4'-P energy: -15.242
tors. eta vs tors. theta energy: -35.300
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: 4
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -521.977646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.977646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.278414 (E_RNA)
where:
Base-Base interactions energy: -382.884
where: short stacking energy: -142.350
Base-Backbone interact. energy: 0.705
local terms energy: -140.099606
where:
bonds (distance) C4'-P energy: -23.880
bonds (distance) P-C4' energy: -32.876
flat angles C4'-P-C4' energy: -26.511
flat angles P-C4'-P energy: -16.906
tors. eta vs tors. theta energy: -39.927
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: 5
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -497.848048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.848048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.362529 (E_RNA)
where:
Base-Base interactions energy: -377.355
where: short stacking energy: -141.590
Base-Backbone interact. energy: 1.081
local terms energy: -122.088555
where:
bonds (distance) C4'-P energy: -19.859
bonds (distance) P-C4' energy: -21.695
flat angles C4'-P-C4' energy: -26.838
flat angles P-C4'-P energy: -16.864
tors. eta vs tors. theta energy: -36.832
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: 8, replica: 9
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -495.309267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.309267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.165046 (E_RNA)
where:
Base-Base interactions energy: -360.342
where: short stacking energy: -142.102
Base-Backbone interact. energy: 2.688
local terms energy: -139.511667
where:
bonds (distance) C4'-P energy: -25.147
bonds (distance) P-C4' energy: -25.208
flat angles C4'-P-C4' energy: -29.112
flat angles P-C4'-P energy: -25.155
tors. eta vs tors. theta energy: -34.890
Dist. restrs. and SS energy: 1.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -486.007098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.007098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.177522 (E_RNA)
where:
Base-Base interactions energy: -350.284
where: short stacking energy: -133.619
Base-Backbone interact. energy: -0.974
local terms energy: -136.919761
where:
bonds (distance) C4'-P energy: -25.405
bonds (distance) P-C4' energy: -25.699
flat angles C4'-P-C4' energy: -24.996
flat angles P-C4'-P energy: -24.139
tors. eta vs tors. theta energy: -36.681
Dist. restrs. and SS energy: 2.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -438.838267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.838267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.280335 (E_RNA)
where:
Base-Base interactions energy: -336.378
where: short stacking energy: -115.707
Base-Backbone interact. energy: -1.325
local terms energy: -106.727389
where:
bonds (distance) C4'-P energy: -16.535
bonds (distance) P-C4' energy: -19.036
flat angles C4'-P-C4' energy: -26.731
flat angles P-C4'-P energy: -15.817
tors. eta vs tors. theta energy: -28.607
Dist. restrs. and SS energy: 5.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -584.106113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.106113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.217414 (E_RNA)
where:
Base-Base interactions energy: -418.120
where: short stacking energy: -166.585
Base-Backbone interact. energy: -0.001
local terms energy: -167.030613
where:
bonds (distance) C4'-P energy: -28.930
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -32.534
flat angles P-C4'-P energy: -26.774
tors. eta vs tors. theta energy: -49.239
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -577.187522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.187522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.407413 (E_RNA)
where:
Base-Base interactions energy: -419.167
where: short stacking energy: -168.138
Base-Backbone interact. energy: -0.027
local terms energy: -158.213191
where:
bonds (distance) C4'-P energy: -28.740
bonds (distance) P-C4' energy: -22.577
flat angles C4'-P-C4' energy: -35.212
flat angles P-C4'-P energy: -22.329
tors. eta vs tors. theta energy: -49.354
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: 8
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -571.776391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.776391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.923434 (E_RNA)
where:
Base-Base interactions energy: -420.112
where: short stacking energy: -164.221
Base-Backbone interact. energy: -0.055
local terms energy: -151.756150
where:
bonds (distance) C4'-P energy: -19.294
bonds (distance) P-C4' energy: -28.959
flat angles C4'-P-C4' energy: -28.037
flat angles P-C4'-P energy: -26.121
tors. eta vs tors. theta energy: -49.345
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -555.212212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.212212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.613490 (E_RNA)
where:
Base-Base interactions energy: -401.286
where: short stacking energy: -157.939
Base-Backbone interact. energy: -0.003
local terms energy: -154.324679
where:
bonds (distance) C4'-P energy: -26.188
bonds (distance) P-C4' energy: -25.259
flat angles C4'-P-C4' energy: -31.715
flat angles P-C4'-P energy: -26.419
tors. eta vs tors. theta energy: -44.744
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: 10
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -517.036903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.036903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.286392 (E_RNA)
where:
Base-Base interactions energy: -371.197
where: short stacking energy: -133.626
Base-Backbone interact. energy: -0.277
local terms energy: -145.812922
where:
bonds (distance) C4'-P energy: -24.896
bonds (distance) P-C4' energy: -29.001
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -23.250
tors. eta vs tors. theta energy: -38.070
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: 5
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -507.123885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.123885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.686328 (E_RNA)
where:
Base-Base interactions energy: -374.256
where: short stacking energy: -141.224
Base-Backbone interact. energy: 3.480
local terms energy: -136.910359
where:
bonds (distance) C4'-P energy: -21.326
bonds (distance) P-C4' energy: -22.866
flat angles C4'-P-C4' energy: -32.959
flat angles P-C4'-P energy: -20.768
tors. eta vs tors. theta energy: -38.991
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -488.596932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.596932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.937851 (E_RNA)
where:
Base-Base interactions energy: -368.224
where: short stacking energy: -135.160
Base-Backbone interact. energy: -0.023
local terms energy: -120.690616
where:
bonds (distance) C4'-P energy: -26.857
bonds (distance) P-C4' energy: -19.083
flat angles C4'-P-C4' energy: -25.626
flat angles P-C4'-P energy: -15.450
tors. eta vs tors. theta energy: -33.675
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: 8, replica: 2
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -493.971325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.971325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.601939 (E_RNA)
where:
Base-Base interactions energy: -368.630
where: short stacking energy: -136.760
Base-Backbone interact. energy: -0.624
local terms energy: -125.347914
where:
bonds (distance) C4'-P energy: -29.266
bonds (distance) P-C4' energy: -26.106
flat angles C4'-P-C4' energy: -19.630
flat angles P-C4'-P energy: -18.360
tors. eta vs tors. theta energy: -31.986
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -483.514005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.514005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.047008 (E_RNA)
where:
Base-Base interactions energy: -356.527
where: short stacking energy: -125.125
Base-Backbone interact. energy: -0.882
local terms energy: -126.638056
where:
bonds (distance) C4'-P energy: -17.852
bonds (distance) P-C4' energy: -22.587
flat angles C4'-P-C4' energy: -27.745
flat angles P-C4'-P energy: -22.657
tors. eta vs tors. theta energy: -35.796
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: 297
Temperature: 1.350000
Total energy: -437.509035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.509035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.494056 (E_RNA)
where:
Base-Base interactions energy: -314.519
where: short stacking energy: -113.856
Base-Backbone interact. energy: 1.024
local terms energy: -131.721523
where:
bonds (distance) C4'-P energy: -25.384
bonds (distance) P-C4' energy: -33.349
flat angles C4'-P-C4' energy: -23.988
flat angles P-C4'-P energy: -17.705
tors. eta vs tors. theta energy: -31.296
Dist. restrs. and SS energy: 5.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -593.719562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.719562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.851748 (E_RNA)
where:
Base-Base interactions energy: -427.177
where: short stacking energy: -176.765
Base-Backbone interact. energy: -0.002
local terms energy: -166.672816
where:
bonds (distance) C4'-P energy: -26.028
bonds (distance) P-C4' energy: -27.541
flat angles C4'-P-C4' energy: -35.578
flat angles P-C4'-P energy: -27.989
tors. eta vs tors. theta energy: -49.536
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: 7
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -574.020208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.020208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.344790 (E_RNA)
where:
Base-Base interactions energy: -412.709
where: short stacking energy: -165.434
Base-Backbone interact. energy: -0.043
local terms energy: -161.593437
where:
bonds (distance) C4'-P energy: -27.424
bonds (distance) P-C4' energy: -34.244
flat angles C4'-P-C4' energy: -29.801
flat angles P-C4'-P energy: -20.371
tors. eta vs tors. theta energy: -49.754
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -575.419911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.419911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.666961 (E_RNA)
where:
Base-Base interactions energy: -405.087
where: short stacking energy: -153.206
Base-Backbone interact. energy: -0.002
local terms energy: -170.577722
where:
bonds (distance) C4'-P energy: -30.574
bonds (distance) P-C4' energy: -28.607
flat angles C4'-P-C4' energy: -37.046
flat angles P-C4'-P energy: -25.512
tors. eta vs tors. theta energy: -48.839
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: 3
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -558.235877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.235877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.721287 (E_RNA)
where:
Base-Base interactions energy: -404.853
where: short stacking energy: -165.450
Base-Backbone interact. energy: -0.010
local terms energy: -153.936928
where:
bonds (distance) C4'-P energy: -20.266
bonds (distance) P-C4' energy: -32.989
flat angles C4'-P-C4' energy: -29.002
flat angles P-C4'-P energy: -22.172
tors. eta vs tors. theta energy: -49.508
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -528.551740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.551740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.976601 (E_RNA)
where:
Base-Base interactions energy: -391.418
where: short stacking energy: -144.099
Base-Backbone interact. energy: -1.207
local terms energy: -136.351676
where:
bonds (distance) C4'-P energy: -21.772
bonds (distance) P-C4' energy: -22.361
flat angles C4'-P-C4' energy: -32.306
flat angles P-C4'-P energy: -23.169
tors. eta vs tors. theta energy: -36.744
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: 6, replica: 10
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -521.724722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.724722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.942628 (E_RNA)
where:
Base-Base interactions energy: -379.610
where: short stacking energy: -141.076
Base-Backbone interact. energy: 0.720
local terms energy: -143.052434
where:
bonds (distance) C4'-P energy: -23.862
bonds (distance) P-C4' energy: -29.908
flat angles C4'-P-C4' energy: -30.014
flat angles P-C4'-P energy: -19.872
tors. eta vs tors. theta energy: -39.397
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: 2
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -505.928497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.928497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.215452 (E_RNA)
where:
Base-Base interactions energy: -389.636
where: short stacking energy: -150.190
Base-Backbone interact. energy: -0.867
local terms energy: -115.712977
where:
bonds (distance) C4'-P energy: -13.847
bonds (distance) P-C4' energy: -17.669
flat angles C4'-P-C4' energy: -28.227
flat angles P-C4'-P energy: -18.131
tors. eta vs tors. theta energy: -37.839
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -480.031448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.031448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.038293 (E_RNA)
where:
Base-Base interactions energy: -364.016
where: short stacking energy: -130.821
Base-Backbone interact. energy: 2.193
local terms energy: -119.215064
where:
bonds (distance) C4'-P energy: -19.805
bonds (distance) P-C4' energy: -19.362
flat angles C4'-P-C4' energy: -29.378
flat angles P-C4'-P energy: -14.718
tors. eta vs tors. theta energy: -35.952
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -460.116870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.116870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.858323 (E_RNA)
where:
Base-Base interactions energy: -355.072
where: short stacking energy: -125.290
Base-Backbone interact. energy: -0.246
local terms energy: -105.785495
where:
bonds (distance) C4'-P energy: -15.022
bonds (distance) P-C4' energy: -20.375
flat angles C4'-P-C4' energy: -27.211
flat angles P-C4'-P energy: -16.626
tors. eta vs tors. theta energy: -26.551
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -472.352806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.352806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.216919 (E_RNA)
where:
Base-Base interactions energy: -354.496
where: short stacking energy: -127.938
Base-Backbone interact. energy: 0.182
local terms energy: -118.902682
where:
bonds (distance) C4'-P energy: -23.252
bonds (distance) P-C4' energy: -22.955
flat angles C4'-P-C4' energy: -28.341
flat angles P-C4'-P energy: -8.947
tors. eta vs tors. theta energy: -35.408
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: 1, replica: 1
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -591.149087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.149087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.419677 (E_RNA)
where:
Base-Base interactions energy: -427.172
where: short stacking energy: -172.960
Base-Backbone interact. energy: -0.279
local terms energy: -163.968755
where:
bonds (distance) C4'-P energy: -30.674
bonds (distance) P-C4' energy: -26.936
flat angles C4'-P-C4' energy: -32.779
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -50.123
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -585.117237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.117237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.437876 (E_RNA)
where:
Base-Base interactions energy: -421.211
where: short stacking energy: -167.424
Base-Backbone interact. energy: -0.002
local terms energy: -164.225001
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -35.316
flat angles C4'-P-C4' energy: -30.827
flat angles P-C4'-P energy: -21.022
tors. eta vs tors. theta energy: -50.709
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: 7
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -569.892062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.892062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.992328 (E_RNA)
where:
Base-Base interactions energy: -412.798
where: short stacking energy: -162.444
Base-Backbone interact. energy: -0.003
local terms energy: -157.498397
where:
bonds (distance) C4'-P energy: -26.513
bonds (distance) P-C4' energy: -29.147
flat angles C4'-P-C4' energy: -32.895
flat angles P-C4'-P energy: -20.853
tors. eta vs tors. theta energy: -48.090
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -544.188347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.188347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.814400 (E_RNA)
where:
Base-Base interactions energy: -398.670
where: short stacking energy: -151.248
Base-Backbone interact. energy: -0.824
local terms energy: -145.320301
where:
bonds (distance) C4'-P energy: -22.415
bonds (distance) P-C4' energy: -28.602
flat angles C4'-P-C4' energy: -32.549
flat angles P-C4'-P energy: -24.346
tors. eta vs tors. theta energy: -37.409
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -557.428655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.428655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.512157 (E_RNA)
where:
Base-Base interactions energy: -405.909
where: short stacking energy: -165.584
Base-Backbone interact. energy: -0.123
local terms energy: -151.479947
where:
bonds (distance) C4'-P energy: -25.436
bonds (distance) P-C4' energy: -22.971
flat angles C4'-P-C4' energy: -33.137
flat angles P-C4'-P energy: -19.899
tors. eta vs tors. theta energy: -50.037
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -525.708295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.708295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.631351 (E_RNA)
where:
Base-Base interactions energy: -384.882
where: short stacking energy: -146.743
Base-Backbone interact. energy: 0.753
local terms energy: -142.502461
where:
bonds (distance) C4'-P energy: -25.759
bonds (distance) P-C4' energy: -28.400
flat angles C4'-P-C4' energy: -27.477
flat angles P-C4'-P energy: -23.579
tors. eta vs tors. theta energy: -37.288
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -496.698238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.698238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.363108 (E_RNA)
where:
Base-Base interactions energy: -369.914
where: short stacking energy: -139.776
Base-Backbone interact. energy: 4.119
local terms energy: -132.568369
where:
bonds (distance) C4'-P energy: -25.343
bonds (distance) P-C4' energy: -17.659
flat angles C4'-P-C4' energy: -30.803
flat angles P-C4'-P energy: -21.382
tors. eta vs tors. theta energy: -37.383
Dist. restrs. and SS energy: 1.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -461.671668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.671668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.507876 (E_RNA)
where:
Base-Base interactions energy: -355.760
where: short stacking energy: -127.549
Base-Backbone interact. energy: -0.069
local terms energy: -106.678650
where:
bonds (distance) C4'-P energy: -23.630
bonds (distance) P-C4' energy: -9.726
flat angles C4'-P-C4' energy: -25.153
flat angles P-C4'-P energy: -13.956
tors. eta vs tors. theta energy: -34.213
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -467.517344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.517344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.502583 (E_RNA)
where:
Base-Base interactions energy: -351.947
where: short stacking energy: -130.058
Base-Backbone interact. energy: -0.792
local terms energy: -118.038971
where:
bonds (distance) C4'-P energy: -27.735
bonds (distance) P-C4' energy: -21.940
flat angles C4'-P-C4' energy: -26.304
flat angles P-C4'-P energy: -6.534
tors. eta vs tors. theta energy: -35.525
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -481.527703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.527703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.122909 (E_RNA)
where:
Base-Base interactions energy: -359.204
where: short stacking energy: -133.660
Base-Backbone interact. energy: 5.200
local terms energy: -128.119282
where:
bonds (distance) C4'-P energy: -16.314
bonds (distance) P-C4' energy: -28.536
flat angles C4'-P-C4' energy: -28.188
flat angles P-C4'-P energy: -19.516
tors. eta vs tors. theta energy: -35.565
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: 8
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -589.057102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.057102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.473699 (E_RNA)
where:
Base-Base interactions energy: -432.003
where: short stacking energy: -172.977
Base-Backbone interact. energy: -0.179
local terms energy: -157.811895
where:
bonds (distance) C4'-P energy: -29.926
bonds (distance) P-C4' energy: -26.146
flat angles C4'-P-C4' energy: -28.919
flat angles P-C4'-P energy: -24.052
tors. eta vs tors. theta energy: -48.768
Dist. restrs. and SS energy: 0.417 (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: 1
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -579.255830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.255830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.553312 (E_RNA)
where:
Base-Base interactions energy: -427.054
where: short stacking energy: -170.750
Base-Backbone interact. energy: -0.011
local terms energy: -152.488136
where:
bonds (distance) C4'-P energy: -26.210
bonds (distance) P-C4' energy: -21.849
flat angles C4'-P-C4' energy: -32.594
flat angles P-C4'-P energy: -22.843
tors. eta vs tors. theta energy: -48.992
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -571.805180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.805180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.033007 (E_RNA)
where:
Base-Base interactions energy: -411.688
where: short stacking energy: -162.932
Base-Backbone interact. energy: -0.006
local terms energy: -160.339219
where:
bonds (distance) C4'-P energy: -25.126
bonds (distance) P-C4' energy: -26.466
flat angles C4'-P-C4' energy: -33.208
flat angles P-C4'-P energy: -25.301
tors. eta vs tors. theta energy: -50.238
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: 300
Temperature: 1.050000
Total energy: -539.993157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.993157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.171340 (E_RNA)
where:
Base-Base interactions energy: -392.745
where: short stacking energy: -151.985
Base-Backbone interact. energy: 2.264
local terms energy: -149.690462
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -31.857
flat angles C4'-P-C4' energy: -27.035
flat angles P-C4'-P energy: -23.966
tors. eta vs tors. theta energy: -41.741
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -541.940062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.940062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.194689 (E_RNA)
where:
Base-Base interactions energy: -395.994
where: short stacking energy: -147.085
Base-Backbone interact. energy: -0.957
local terms energy: -145.257276
where:
bonds (distance) C4'-P energy: -26.096
bonds (distance) P-C4' energy: -28.567
flat angles C4'-P-C4' energy: -30.635
flat angles P-C4'-P energy: -20.884
tors. eta vs tors. theta energy: -39.075
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -561.631762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.631762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.869730 (E_RNA)
where:
Base-Base interactions energy: -410.247
where: short stacking energy: -169.579
Base-Backbone interact. energy: -0.281
local terms energy: -154.122657
where:
bonds (distance) C4'-P energy: -23.402
bonds (distance) P-C4' energy: -27.882
flat angles C4'-P-C4' energy: -28.017
flat angles P-C4'-P energy: -25.584
tors. eta vs tors. theta energy: -49.237
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.781 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -495.012324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.012324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.935086 (E_RNA)
where:
Base-Base interactions energy: -374.775
where: short stacking energy: -140.841
Base-Backbone interact. energy: 0.060
local terms energy: -122.220315
where:
bonds (distance) C4'-P energy: -26.231
bonds (distance) P-C4' energy: -20.141
flat angles C4'-P-C4' energy: -24.711
flat angles P-C4'-P energy: -13.321
tors. eta vs tors. theta energy: -37.817
Dist. restrs. and SS energy: 1.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -451.989273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.989273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.195531 (E_RNA)
where:
Base-Base interactions energy: -332.122
where: short stacking energy: -126.903
Base-Backbone interact. energy: -0.192
local terms energy: -121.881697
where:
bonds (distance) C4'-P energy: -20.708
bonds (distance) P-C4' energy: -19.782
flat angles C4'-P-C4' energy: -30.991
flat angles P-C4'-P energy: -21.035
tors. eta vs tors. theta energy: -29.365
Dist. restrs. and SS energy: 2.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -483.441698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.441698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.055629 (E_RNA)
where:
Base-Base interactions energy: -359.506
where: short stacking energy: -130.997
Base-Backbone interact. energy: 3.294
local terms energy: -130.152702
where:
bonds (distance) C4'-P energy: -26.681
bonds (distance) P-C4' energy: -28.168
flat angles C4'-P-C4' energy: -26.135
flat angles P-C4'-P energy: -17.810
tors. eta vs tors. theta energy: -31.360
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.308 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -468.874494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.874494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.473672 (E_RNA)
where:
Base-Base interactions energy: -337.039
where: short stacking energy: -126.766
Base-Backbone interact. energy: -0.108
local terms energy: -132.326393
where:
bonds (distance) C4'-P energy: -24.891
bonds (distance) P-C4' energy: -23.152
flat angles C4'-P-C4' energy: -28.430
flat angles P-C4'-P energy: -22.593
tors. eta vs tors. theta energy: -33.261
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -579.380806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.380806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.421004 (E_RNA)
where:
Base-Base interactions energy: -419.748
where: short stacking energy: -168.932
Base-Backbone interact. energy: -0.465
local terms energy: -159.208786
where:
bonds (distance) C4'-P energy: -23.031
bonds (distance) P-C4' energy: -27.895
flat angles C4'-P-C4' energy: -33.742
flat angles P-C4'-P energy: -23.668
tors. eta vs tors. theta energy: -50.872
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: 7
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -564.568343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.568343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.034325 (E_RNA)
where:
Base-Base interactions energy: -414.545
where: short stacking energy: -159.598
Base-Backbone interact. energy: -0.018
local terms energy: -150.470463
where:
bonds (distance) C4'-P energy: -22.300
bonds (distance) P-C4' energy: -27.022
flat angles C4'-P-C4' energy: -33.145
flat angles P-C4'-P energy: -23.011
tors. eta vs tors. theta energy: -44.992
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -575.794546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.794546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.016404 (E_RNA)
where:
Base-Base interactions energy: -419.036
where: short stacking energy: -171.858
Base-Backbone interact. energy: -0.007
local terms energy: -157.324658
where:
bonds (distance) C4'-P energy: -24.438
bonds (distance) P-C4' energy: -24.287
flat angles C4'-P-C4' energy: -32.218
flat angles P-C4'-P energy: -25.666
tors. eta vs tors. theta energy: -50.716
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -526.670282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.670282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.359993 (E_RNA)
where:
Base-Base interactions energy: -387.402
where: short stacking energy: -145.973
Base-Backbone interact. energy: 0.214
local terms energy: -140.196498
where:
bonds (distance) C4'-P energy: -23.962
bonds (distance) P-C4' energy: -25.526
flat angles C4'-P-C4' energy: -32.279
flat angles P-C4'-P energy: -19.318
tors. eta vs tors. theta energy: -39.112
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -539.490859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.490859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.200649 (E_RNA)
where:
Base-Base interactions energy: -391.839
where: short stacking energy: -145.610
Base-Backbone interact. energy: 2.089
local terms energy: -150.450871
where:
bonds (distance) C4'-P energy: -29.065
bonds (distance) P-C4' energy: -23.321
flat angles C4'-P-C4' energy: -32.726
flat angles P-C4'-P energy: -23.965
tors. eta vs tors. theta energy: -41.374
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: 6, replica: 3
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -554.872851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.872851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.238599 (E_RNA)
where:
Base-Base interactions energy: -408.413
where: short stacking energy: -157.560
Base-Backbone interact. energy: -0.087
local terms energy: -146.738680
where:
bonds (distance) C4'-P energy: -22.381
bonds (distance) P-C4' energy: -24.929
flat angles C4'-P-C4' energy: -31.623
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -45.404
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -498.923648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.923648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.053894 (E_RNA)
where:
Base-Base interactions energy: -372.133
where: short stacking energy: -139.429
Base-Backbone interact. energy: 3.098
local terms energy: -131.513300
where:
bonds (distance) C4'-P energy: -21.594
bonds (distance) P-C4' energy: -27.655
flat angles C4'-P-C4' energy: -27.686
flat angles P-C4'-P energy: -19.150
tors. eta vs tors. theta energy: -35.428
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -473.408749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.408749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.829241 (E_RNA)
where:
Base-Base interactions energy: -348.921
where: short stacking energy: -130.078
Base-Backbone interact. energy: 0.724
local terms energy: -128.632516
where:
bonds (distance) C4'-P energy: -25.043
bonds (distance) P-C4' energy: -28.499
flat angles C4'-P-C4' energy: -27.759
flat angles P-C4'-P energy: -15.486
tors. eta vs tors. theta energy: -31.847
Dist. restrs. and SS energy: 3.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -471.039923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.039923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.906548 (E_RNA)
where:
Base-Base interactions energy: -355.267
where: short stacking energy: -129.417
Base-Backbone interact. energy: 0.841
local terms energy: -117.480215
where:
bonds (distance) C4'-P energy: -24.056
bonds (distance) P-C4' energy: -15.877
flat angles C4'-P-C4' energy: -25.121
flat angles P-C4'-P energy: -18.213
tors. eta vs tors. theta energy: -34.213
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -480.903208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.903208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.512457 (E_RNA)
where:
Base-Base interactions energy: -359.833
where: short stacking energy: -132.753
Base-Backbone interact. energy: -0.108
local terms energy: -121.571151
where:
bonds (distance) C4'-P energy: -22.836
bonds (distance) P-C4' energy: -21.207
flat angles C4'-P-C4' energy: -32.626
flat angles P-C4'-P energy: -13.450
tors. eta vs tors. theta energy: -31.452
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -579.635345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.635345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.698581 (E_RNA)
where:
Base-Base interactions energy: -417.195
where: short stacking energy: -167.152
Base-Backbone interact. energy: -0.324
local terms energy: -162.809089
where:
bonds (distance) C4'-P energy: -28.797
bonds (distance) P-C4' energy: -31.649
flat angles C4'-P-C4' energy: -31.532
flat angles P-C4'-P energy: -21.862
tors. eta vs tors. theta energy: -48.969
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -574.011620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.011620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.536224 (E_RNA)
where:
Base-Base interactions energy: -413.561
where: short stacking energy: -166.847
Base-Backbone interact. energy: -0.003
local terms energy: -161.172839
where:
bonds (distance) C4'-P energy: -25.374
bonds (distance) P-C4' energy: -31.167
flat angles C4'-P-C4' energy: -33.339
flat angles P-C4'-P energy: -23.940
tors. eta vs tors. theta energy: -47.352
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -538.567350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.567350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.104832 (E_RNA)
where:
Base-Base interactions energy: -389.233
where: short stacking energy: -147.263
Base-Backbone interact. energy: -0.415
local terms energy: -149.456795
where:
bonds (distance) C4'-P energy: -28.974
bonds (distance) P-C4' energy: -28.836
flat angles C4'-P-C4' energy: -31.678
flat angles P-C4'-P energy: -21.661
tors. eta vs tors. theta energy: -38.307
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: 4, replica: 1
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -570.178079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.178079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.397693 (E_RNA)
where:
Base-Base interactions energy: -411.118
where: short stacking energy: -161.003
Base-Backbone interact. energy: -0.001
local terms energy: -159.278471
where:
bonds (distance) C4'-P energy: -25.124
bonds (distance) P-C4' energy: -27.244
flat angles C4'-P-C4' energy: -33.362
flat angles P-C4'-P energy: -25.708
tors. eta vs tors. theta energy: -47.840
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: 3
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -553.172096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.172096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.495958 (E_RNA)
where:
Base-Base interactions energy: -416.572
where: short stacking energy: -164.250
Base-Backbone interact. energy: -0.097
local terms energy: -136.929225
where:
bonds (distance) C4'-P energy: -22.070
bonds (distance) P-C4' energy: -15.952
flat angles C4'-P-C4' energy: -30.553
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -45.997
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -523.197917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.197917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.663107 (E_RNA)
where:
Base-Base interactions energy: -383.239
where: short stacking energy: -144.264
Base-Backbone interact. energy: 1.393
local terms energy: -141.816518
where:
bonds (distance) C4'-P energy: -22.748
bonds (distance) P-C4' energy: -28.386
flat angles C4'-P-C4' energy: -30.906
flat angles P-C4'-P energy: -20.492
tors. eta vs tors. theta energy: -39.284
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -492.000717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.000717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.691434 (E_RNA)
where:
Base-Base interactions energy: -355.011
where: short stacking energy: -138.551
Base-Backbone interact. energy: -0.182
local terms energy: -137.498050
where:
bonds (distance) C4'-P energy: -23.760
bonds (distance) P-C4' energy: -31.993
flat angles C4'-P-C4' energy: -30.384
flat angles P-C4'-P energy: -16.630
tors. eta vs tors. theta energy: -34.731
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: 8, replica: 10
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -480.662251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.662251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.055005 (E_RNA)
where:
Base-Base interactions energy: -346.873
where: short stacking energy: -134.030
Base-Backbone interact. energy: -0.291
local terms energy: -134.890708
where:
bonds (distance) C4'-P energy: -20.057
bonds (distance) P-C4' energy: -25.183
flat angles C4'-P-C4' energy: -34.447
flat angles P-C4'-P energy: -19.410
tors. eta vs tors. theta energy: -35.794
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -486.191324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.191324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.685204 (E_RNA)
where:
Base-Base interactions energy: -354.769
where: short stacking energy: -129.995
Base-Backbone interact. energy: 1.630
local terms energy: -133.546156
where:
bonds (distance) C4'-P energy: -26.603
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -27.472
flat angles P-C4'-P energy: -15.256
tors. eta vs tors. theta energy: -37.534
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: 4
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -437.754838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.754838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.943517 (E_RNA)
where:
Base-Base interactions energy: -320.208
where: short stacking energy: -119.558
Base-Backbone interact. energy: 1.254
local terms energy: -119.989714
where:
bonds (distance) C4'-P energy: -22.475
bonds (distance) P-C4' energy: -26.232
flat angles C4'-P-C4' energy: -24.984
flat angles P-C4'-P energy: -14.109
tors. eta vs tors. theta energy: -32.189
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -574.443779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.443779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.688574 (E_RNA)
where:
Base-Base interactions energy: -416.079
where: short stacking energy: -165.746
Base-Backbone interact. energy: -0.004
local terms energy: -158.605763
where:
bonds (distance) C4'-P energy: -28.843
bonds (distance) P-C4' energy: -24.899
flat angles C4'-P-C4' energy: -29.891
flat angles P-C4'-P energy: -27.022
tors. eta vs tors. theta energy: -47.951
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: 7
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -568.898451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.898451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.041000 (E_RNA)
where:
Base-Base interactions energy: -414.837
where: short stacking energy: -163.071
Base-Backbone interact. energy: -0.045
local terms energy: -154.407038
where:
bonds (distance) C4'-P energy: -25.352
bonds (distance) P-C4' energy: -29.770
flat angles C4'-P-C4' energy: -31.042
flat angles P-C4'-P energy: -20.804
tors. eta vs tors. theta energy: -47.439
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -534.717885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.717885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.752659 (E_RNA)
where:
Base-Base interactions energy: -388.348
where: short stacking energy: -151.169
Base-Backbone interact. energy: -0.332
local terms energy: -147.072113
where:
bonds (distance) C4'-P energy: -26.168
bonds (distance) P-C4' energy: -28.244
flat angles C4'-P-C4' energy: -32.015
flat angles P-C4'-P energy: -20.630
tors. eta vs tors. theta energy: -40.015
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: 4, replica: 1
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -574.638350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.638350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.806507 (E_RNA)
where:
Base-Base interactions energy: -412.803
where: short stacking energy: -158.688
Base-Backbone interact. energy: -0.002
local terms energy: -162.113369
where:
bonds (distance) C4'-P energy: -33.041
bonds (distance) P-C4' energy: -28.698
flat angles C4'-P-C4' energy: -28.485
flat angles P-C4'-P energy: -23.469
tors. eta vs tors. theta energy: -48.420
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -537.494816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.494816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.833263 (E_RNA)
where:
Base-Base interactions energy: -388.320
where: short stacking energy: -145.399
Base-Backbone interact. energy: -0.013
local terms energy: -150.296768
where:
bonds (distance) C4'-P energy: -25.511
bonds (distance) P-C4' energy: -28.785
flat angles C4'-P-C4' energy: -27.101
flat angles P-C4'-P energy: -22.748
tors. eta vs tors. theta energy: -46.152
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -493.761455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.761455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.223143 (E_RNA)
where:
Base-Base interactions energy: -358.901
where: short stacking energy: -138.579
Base-Backbone interact. energy: 0.063
local terms energy: -136.384850
where:
bonds (distance) C4'-P energy: -23.747
bonds (distance) P-C4' energy: -29.157
flat angles C4'-P-C4' energy: -24.711
flat angles P-C4'-P energy: -23.134
tors. eta vs tors. theta energy: -35.636
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: 7, replica: 6
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -508.263512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.263512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.488147 (E_RNA)
where:
Base-Base interactions energy: -381.093
where: short stacking energy: -144.757
Base-Backbone interact. energy: -0.127
local terms energy: -127.267984
where:
bonds (distance) C4'-P energy: -22.737
bonds (distance) P-C4' energy: -21.637
flat angles C4'-P-C4' energy: -25.251
flat angles P-C4'-P energy: -21.163
tors. eta vs tors. theta energy: -36.480
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: 8, replica: 9
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -486.058903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.058903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.472914 (E_RNA)
where:
Base-Base interactions energy: -357.928
where: short stacking energy: -135.219
Base-Backbone interact. energy: 0.775
local terms energy: -131.320416
where:
bonds (distance) C4'-P energy: -28.548
bonds (distance) P-C4' energy: -25.016
flat angles C4'-P-C4' energy: -25.578
flat angles P-C4'-P energy: -18.452
tors. eta vs tors. theta energy: -33.726
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -499.789522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.789522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.453649 (E_RNA)
where:
Base-Base interactions energy: -369.011
where: short stacking energy: -137.863
Base-Backbone interact. energy: -0.027
local terms energy: -131.415773
where:
bonds (distance) C4'-P energy: -22.183
bonds (distance) P-C4' energy: -24.476
flat angles C4'-P-C4' energy: -30.310
flat angles P-C4'-P energy: -22.604
tors. eta vs tors. theta energy: -31.843
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -442.269955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.269955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.724605 (E_RNA)
where:
Base-Base interactions energy: -313.677
where: short stacking energy: -121.246
Base-Backbone interact. energy: -0.129
local terms energy: -138.919354
where:
bonds (distance) C4'-P energy: -24.429
bonds (distance) P-C4' energy: -26.661
flat angles C4'-P-C4' energy: -29.080
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -37.121
Dist. restrs. and SS energy: 10.455 (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: 7
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -580.813588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.813588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.042035 (E_RNA)
where:
Base-Base interactions energy: -423.681
where: short stacking energy: -168.162
Base-Backbone interact. energy: -0.280
local terms energy: -157.398983
where:
bonds (distance) C4'-P energy: -24.297
bonds (distance) P-C4' energy: -28.923
flat angles C4'-P-C4' energy: -29.450
flat angles P-C4'-P energy: -25.753
tors. eta vs tors. theta energy: -48.977
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -569.595912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.595912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.728922 (E_RNA)
where:
Base-Base interactions energy: -413.532
where: short stacking energy: -167.711
Base-Backbone interact. energy: -0.249
local terms energy: -155.947374
where:
bonds (distance) C4'-P energy: -22.590
bonds (distance) P-C4' energy: -28.588
flat angles C4'-P-C4' energy: -32.545
flat angles P-C4'-P energy: -24.350
tors. eta vs tors. theta energy: -47.875
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: 1
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -578.421100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.421100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.567408 (E_RNA)
where:
Base-Base interactions energy: -417.048
where: short stacking energy: -165.066
Base-Backbone interact. energy: -0.005
local terms energy: -161.514117
where:
bonds (distance) C4'-P energy: -26.159
bonds (distance) P-C4' energy: -27.331
flat angles C4'-P-C4' energy: -33.956
flat angles P-C4'-P energy: -25.788
tors. eta vs tors. theta energy: -48.280
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: 2
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -527.505021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.505021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.793430 (E_RNA)
where:
Base-Base interactions energy: -381.280
where: short stacking energy: -146.299
Base-Backbone interact. energy: 1.147
local terms energy: -154.124971
where:
bonds (distance) C4'-P energy: -30.445
bonds (distance) P-C4' energy: -32.636
flat angles C4'-P-C4' energy: -32.458
flat angles P-C4'-P energy: -20.999
tors. eta vs tors. theta energy: -37.586
Dist. restrs. and SS energy: 3.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.464 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -546.028078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.028078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.073512 (E_RNA)
where:
Base-Base interactions energy: -402.219
where: short stacking energy: -147.478
Base-Backbone interact. energy: -0.045
local terms energy: -145.210464
where:
bonds (distance) C4'-P energy: -27.941
bonds (distance) P-C4' energy: -29.206
flat angles C4'-P-C4' energy: -28.651
flat angles P-C4'-P energy: -14.886
tors. eta vs tors. theta energy: -44.525
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -504.286412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.286412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.094464 (E_RNA)
where:
Base-Base interactions energy: -370.430
where: short stacking energy: -138.796
Base-Backbone interact. energy: -1.228
local terms energy: -133.436094
where:
bonds (distance) C4'-P energy: -24.363
bonds (distance) P-C4' energy: -30.959
flat angles C4'-P-C4' energy: -21.547
flat angles P-C4'-P energy: -18.531
tors. eta vs tors. theta energy: -38.035
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: 7, replica: 9
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -501.564779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.564779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.319503 (E_RNA)
where:
Base-Base interactions energy: -375.324
where: short stacking energy: -141.073
Base-Backbone interact. energy: -0.539
local terms energy: -126.456899
where:
bonds (distance) C4'-P energy: -21.672
bonds (distance) P-C4' energy: -21.619
flat angles C4'-P-C4' energy: -28.429
flat angles P-C4'-P energy: -17.815
tors. eta vs tors. theta energy: -36.921
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -480.721488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.721488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.726969 (E_RNA)
where:
Base-Base interactions energy: -334.601
where: short stacking energy: -121.414
Base-Backbone interact. energy: -0.420
local terms energy: -153.359014
where:
bonds (distance) C4'-P energy: -28.522
bonds (distance) P-C4' energy: -30.266
flat angles C4'-P-C4' energy: -33.841
flat angles P-C4'-P energy: -22.323
tors. eta vs tors. theta energy: -38.407
Dist. restrs. and SS energy: 6.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -465.191729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.191729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.378226 (E_RNA)
where:
Base-Base interactions energy: -332.914
where: short stacking energy: -119.289
Base-Backbone interact. energy: -0.989
local terms energy: -133.549110
where:
bonds (distance) C4'-P energy: -29.354
bonds (distance) P-C4' energy: -24.388
flat angles C4'-P-C4' energy: -24.223
flat angles P-C4'-P energy: -22.963
tors. eta vs tors. theta energy: -32.622
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -474.890535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.890535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.176831 (E_RNA)
where:
Base-Base interactions energy: -354.552
where: short stacking energy: -134.251
Base-Backbone interact. energy: 1.000
local terms energy: -121.625566
where:
bonds (distance) C4'-P energy: -21.710
bonds (distance) P-C4' energy: -21.993
flat angles C4'-P-C4' energy: -25.888
flat angles P-C4'-P energy: -17.249
tors. eta vs tors. theta energy: -34.785
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: 1, replica: 7
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -576.876270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.876270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.150946 (E_RNA)
where:
Base-Base interactions energy: -416.703
where: short stacking energy: -168.018
Base-Backbone interact. energy: -0.213
local terms energy: -163.335690
where:
bonds (distance) C4'-P energy: -26.593
bonds (distance) P-C4' energy: -31.240
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -24.710
tors. eta vs tors. theta energy: -49.747
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.101 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -573.910339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.910339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.065555 (E_RNA)
where:
Base-Base interactions energy: -418.320
where: short stacking energy: -162.046
Base-Backbone interact. energy: -0.099
local terms energy: -155.646645
where:
bonds (distance) C4'-P energy: -22.649
bonds (distance) P-C4' energy: -30.305
flat angles C4'-P-C4' energy: -33.365
flat angles P-C4'-P energy: -24.759
tors. eta vs tors. theta energy: -44.569
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: 8
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -569.382169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.382169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.168585 (E_RNA)
where:
Base-Base interactions energy: -402.491
where: short stacking energy: -160.414
Base-Backbone interact. energy: -0.150
local terms energy: -167.527827
where:
bonds (distance) C4'-P energy: -31.637
bonds (distance) P-C4' energy: -29.911
flat angles C4'-P-C4' energy: -33.225
flat angles P-C4'-P energy: -23.286
tors. eta vs tors. theta energy: -49.469
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -520.897483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.897483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.664323 (E_RNA)
where:
Base-Base interactions energy: -375.765
where: short stacking energy: -138.842
Base-Backbone interact. energy: 3.255
local terms energy: -149.154797
where:
bonds (distance) C4'-P energy: -32.296
bonds (distance) P-C4' energy: -30.167
flat angles C4'-P-C4' energy: -27.475
flat angles P-C4'-P energy: -20.539
tors. eta vs tors. theta energy: -38.678
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -557.641238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.641238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.897733 (E_RNA)
where:
Base-Base interactions energy: -409.577
where: short stacking energy: -166.894
Base-Backbone interact. energy: -0.413
local terms energy: -148.772189
where:
bonds (distance) C4'-P energy: -21.979
bonds (distance) P-C4' energy: -24.979
flat angles C4'-P-C4' energy: -25.205
flat angles P-C4'-P energy: -26.531
tors. eta vs tors. theta energy: -50.078
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -514.158877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.158877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.696290 (E_RNA)
where:
Base-Base interactions energy: -364.838
where: short stacking energy: -141.554
Base-Backbone interact. energy: 3.291
local terms energy: -153.149119
where:
bonds (distance) C4'-P energy: -33.055
bonds (distance) P-C4' energy: -29.124
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -21.262
tors. eta vs tors. theta energy: -37.570
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: 7, replica: 9
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -519.575492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.575492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.035756 (E_RNA)
where:
Base-Base interactions energy: -388.858
where: short stacking energy: -143.584
Base-Backbone interact. energy: 0.321
local terms energy: -131.499264
where:
bonds (distance) C4'-P energy: -21.267
bonds (distance) P-C4' energy: -25.718
flat angles C4'-P-C4' energy: -25.714
flat angles P-C4'-P energy: -19.595
tors. eta vs tors. theta energy: -39.206
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -505.870938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.870938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.521259 (E_RNA)
where:
Base-Base interactions energy: -377.258
where: short stacking energy: -145.616
Base-Backbone interact. energy: -0.674
local terms energy: -128.589801
where:
bonds (distance) C4'-P energy: -23.426
bonds (distance) P-C4' energy: -22.685
flat angles C4'-P-C4' energy: -27.241
flat angles P-C4'-P energy: -17.987
tors. eta vs tors. theta energy: -37.250
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: 9, replica: 10
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -481.207439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.207439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.643169 (E_RNA)
where:
Base-Base interactions energy: -364.131
where: short stacking energy: -132.043
Base-Backbone interact. energy: 2.709
local terms energy: -120.220650
where:
bonds (distance) C4'-P energy: -22.797
bonds (distance) P-C4' energy: -27.983
flat angles C4'-P-C4' energy: -22.227
flat angles P-C4'-P energy: -13.515
tors. eta vs tors. theta energy: -33.699
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: 10, replica: 4
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -444.620335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.620335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.236894 (E_RNA)
where:
Base-Base interactions energy: -319.667
where: short stacking energy: -119.709
Base-Backbone interact. energy: 0.794
local terms energy: -128.364663
where:
bonds (distance) C4'-P energy: -18.156
bonds (distance) P-C4' energy: -24.528
flat angles C4'-P-C4' energy: -30.781
flat angles P-C4'-P energy: -17.972
tors. eta vs tors. theta energy: -36.928
Dist. restrs. and SS energy: 2.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -587.107193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.107193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.114360 (E_RNA)
where:
Base-Base interactions energy: -424.174
where: short stacking energy: -162.334
Base-Backbone interact. energy: -0.001
local terms energy: -162.939881
where:
bonds (distance) C4'-P energy: -26.228
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -35.946
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -47.579
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: 2, replica: 7
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -573.055393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.055393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.315795 (E_RNA)
where:
Base-Base interactions energy: -415.562
where: short stacking energy: -166.036
Base-Backbone interact. energy: -0.002
local terms energy: -157.751687
where:
bonds (distance) C4'-P energy: -24.305
bonds (distance) P-C4' energy: -30.602
flat angles C4'-P-C4' energy: -28.173
flat angles P-C4'-P energy: -23.721
tors. eta vs tors. theta energy: -50.950
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: 8
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -582.930420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.930420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.996682 (E_RNA)
where:
Base-Base interactions energy: -426.455
where: short stacking energy: -165.125
Base-Backbone interact. energy: -0.044
local terms energy: -157.159472
where:
bonds (distance) C4'-P energy: -21.673
bonds (distance) P-C4' energy: -28.024
flat angles C4'-P-C4' energy: -32.495
flat angles P-C4'-P energy: -23.474
tors. eta vs tors. theta energy: -51.493
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -522.704649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.704649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.536388 (E_RNA)
where:
Base-Base interactions energy: -380.341
where: short stacking energy: -147.364
Base-Backbone interact. energy: 2.910
local terms energy: -147.242242
where:
bonds (distance) C4'-P energy: -28.253
bonds (distance) P-C4' energy: -23.920
flat angles C4'-P-C4' energy: -36.553
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -37.290
Dist. restrs. and SS energy: 1.832 (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: 3
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -558.076806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.076806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.285111 (E_RNA)
where:
Base-Base interactions energy: -398.546
where: short stacking energy: -155.336
Base-Backbone interact. energy: -0.045
local terms energy: -159.694131
where:
bonds (distance) C4'-P energy: -27.536
bonds (distance) P-C4' energy: -26.998
flat angles C4'-P-C4' energy: -34.788
flat angles P-C4'-P energy: -18.940
tors. eta vs tors. theta energy: -51.432
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: 6, replica: 5
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -518.194664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.194664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.297086 (E_RNA)
where:
Base-Base interactions energy: -371.257
where: short stacking energy: -139.024
Base-Backbone interact. energy: 2.090
local terms energy: -149.129722
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -27.179
flat angles C4'-P-C4' energy: -26.769
flat angles P-C4'-P energy: -25.612
tors. eta vs tors. theta energy: -41.075
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -507.860240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.860240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.762529 (E_RNA)
where:
Base-Base interactions energy: -381.451
where: short stacking energy: -144.339
Base-Backbone interact. energy: -1.444
local terms energy: -125.867908
where:
bonds (distance) C4'-P energy: -16.307
bonds (distance) P-C4' energy: -32.589
flat angles C4'-P-C4' energy: -28.704
flat angles P-C4'-P energy: -16.956
tors. eta vs tors. theta energy: -31.312
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -497.369189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.369189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.767864 (E_RNA)
where:
Base-Base interactions energy: -375.485
where: short stacking energy: -141.602
Base-Backbone interact. energy: -0.248
local terms energy: -122.034861
where:
bonds (distance) C4'-P energy: -21.586
bonds (distance) P-C4' energy: -28.074
flat angles C4'-P-C4' energy: -24.910
flat angles P-C4'-P energy: -11.905
tors. eta vs tors. theta energy: -35.561
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: 9, replica: 4
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -485.595806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.595806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.282337 (E_RNA)
where:
Base-Base interactions energy: -358.525
where: short stacking energy: -141.455
Base-Backbone interact. energy: -0.232
local terms energy: -127.524745
where:
bonds (distance) C4'-P energy: -15.279
bonds (distance) P-C4' energy: -20.502
flat angles C4'-P-C4' energy: -27.332
flat angles P-C4'-P energy: -20.477
tors. eta vs tors. theta energy: -43.935
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -483.432790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.432790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.209587 (E_RNA)
where:
Base-Base interactions energy: -364.230
where: short stacking energy: -133.448
Base-Backbone interact. energy: 0.591
local terms energy: -124.570352
where:
bonds (distance) C4'-P energy: -21.038
bonds (distance) P-C4' energy: -18.399
flat angles C4'-P-C4' energy: -31.383
flat angles P-C4'-P energy: -17.548
tors. eta vs tors. theta energy: -36.203
Dist. restrs. and SS energy: 4.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -588.497377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.497377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.589875 (E_RNA)
where:
Base-Base interactions energy: -423.305
where: short stacking energy: -165.903
Base-Backbone interact. energy: -0.437
local terms energy: -164.847568
where:
bonds (distance) C4'-P energy: -30.222
bonds (distance) P-C4' energy: -30.549
flat angles C4'-P-C4' energy: -29.781
flat angles P-C4'-P energy: -24.393
tors. eta vs tors. theta energy: -49.904
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: 7
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -578.622038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.622038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.841511 (E_RNA)
where:
Base-Base interactions energy: -419.227
where: short stacking energy: -168.358
Base-Backbone interact. energy: -0.049
local terms energy: -159.976506
where:
bonds (distance) C4'-P energy: -27.103
bonds (distance) P-C4' energy: -29.186
flat angles C4'-P-C4' energy: -29.208
flat angles P-C4'-P energy: -25.058
tors. eta vs tors. theta energy: -49.420
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -579.580794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.580794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.771094 (E_RNA)
where:
Base-Base interactions energy: -422.243
where: short stacking energy: -165.141
Base-Backbone interact. energy: -0.003
local terms energy: -157.945889
where:
bonds (distance) C4'-P energy: -28.124
bonds (distance) P-C4' energy: -24.468
flat angles C4'-P-C4' energy: -30.758
flat angles P-C4'-P energy: -25.664
tors. eta vs tors. theta energy: -48.932
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -567.340348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.340348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.718026 (E_RNA)
where:
Base-Base interactions energy: -414.843
where: short stacking energy: -159.924
Base-Backbone interact. energy: -0.082
local terms energy: -153.679796
where:
bonds (distance) C4'-P energy: -27.918
bonds (distance) P-C4' energy: -30.174
flat angles C4'-P-C4' energy: -28.330
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -45.831
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -527.676840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.676840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.876920 (E_RNA)
where:
Base-Base interactions energy: -382.678
where: short stacking energy: -134.003
Base-Backbone interact. energy: -0.619
local terms energy: -144.579567
where:
bonds (distance) C4'-P energy: -26.151
bonds (distance) P-C4' energy: -25.007
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -25.019
tors. eta vs tors. theta energy: -37.909
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: 6
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -510.550686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.550686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.836648 (E_RNA)
where:
Base-Base interactions energy: -377.994
where: short stacking energy: -142.950
Base-Backbone interact. energy: -0.521
local terms energy: -134.118898
where:
bonds (distance) C4'-P energy: -21.477
bonds (distance) P-C4' energy: -24.632
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -21.593
tors. eta vs tors. theta energy: -34.672
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -513.379633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.379633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.375662 (E_RNA)
where:
Base-Base interactions energy: -377.227
where: short stacking energy: -142.201
Base-Backbone interact. energy: -0.659
local terms energy: -136.490336
where:
bonds (distance) C4'-P energy: -25.750
bonds (distance) P-C4' energy: -27.761
flat angles C4'-P-C4' energy: -26.067
flat angles P-C4'-P energy: -19.328
tors. eta vs tors. theta energy: -37.585
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -513.558692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.558692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.086310 (E_RNA)
where:
Base-Base interactions energy: -374.276
where: short stacking energy: -138.948
Base-Backbone interact. energy: -0.025
local terms energy: -139.785822
where:
bonds (distance) C4'-P energy: -18.499
bonds (distance) P-C4' energy: -28.866
flat angles C4'-P-C4' energy: -31.513
flat angles P-C4'-P energy: -20.094
tors. eta vs tors. theta energy: -40.814
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -498.996760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.996760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.531023 (E_RNA)
where:
Base-Base interactions energy: -370.287
where: short stacking energy: -136.796
Base-Backbone interact. energy: 0.960
local terms energy: -130.204421
where:
bonds (distance) C4'-P energy: -24.301
bonds (distance) P-C4' energy: -23.106
flat angles C4'-P-C4' energy: -28.021
flat angles P-C4'-P energy: -20.075
tors. eta vs tors. theta energy: -34.701
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -470.749830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.749830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.839757 (E_RNA)
where:
Base-Base interactions energy: -348.678
where: short stacking energy: -129.037
Base-Backbone interact. energy: -0.474
local terms energy: -122.688155
where:
bonds (distance) C4'-P energy: -18.770
bonds (distance) P-C4' energy: -30.631
flat angles C4'-P-C4' energy: -22.455
flat angles P-C4'-P energy: -15.906
tors. eta vs tors. theta energy: -34.926
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -586.977986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.977986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.698394 (E_RNA)
where:
Base-Base interactions energy: -424.284
where: short stacking energy: -169.790
Base-Backbone interact. energy: -0.132
local terms energy: -163.282327
where:
bonds (distance) C4'-P energy: -25.599
bonds (distance) P-C4' energy: -28.487
flat angles C4'-P-C4' energy: -33.201
flat angles P-C4'-P energy: -26.144
tors. eta vs tors. theta energy: -49.852
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: 2, replica: 7
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -573.267423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.267423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.645509 (E_RNA)
where:
Base-Base interactions energy: -411.116
where: short stacking energy: -166.184
Base-Backbone interact. energy: 0.331
local terms energy: -163.098833
where:
bonds (distance) C4'-P energy: -28.557
bonds (distance) P-C4' energy: -27.760
flat angles C4'-P-C4' energy: -32.658
flat angles P-C4'-P energy: -22.243
tors. eta vs tors. theta energy: -51.880
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -577.403200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.403200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.424904 (E_RNA)
where:
Base-Base interactions energy: -421.570
where: short stacking energy: -165.267
Base-Backbone interact. energy: -0.001
local terms energy: -156.636380
where:
bonds (distance) C4'-P energy: -24.222
bonds (distance) P-C4' energy: -21.041
flat angles C4'-P-C4' energy: -35.974
flat angles P-C4'-P energy: -24.004
tors. eta vs tors. theta energy: -51.394
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -568.898274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.898274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.042925 (E_RNA)
where:
Base-Base interactions energy: -418.580
where: short stacking energy: -164.959
Base-Backbone interact. energy: -0.042
local terms energy: -150.420777
where:
bonds (distance) C4'-P energy: -28.632
bonds (distance) P-C4' energy: -21.371
flat angles C4'-P-C4' energy: -31.755
flat angles P-C4'-P energy: -21.021
tors. eta vs tors. theta energy: -47.643
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: 6
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -529.453369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.453369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.874528 (E_RNA)
where:
Base-Base interactions energy: -389.509
where: short stacking energy: -152.392
Base-Backbone interact. energy: -0.358
local terms energy: -142.269046
where:
bonds (distance) C4'-P energy: -27.840
bonds (distance) P-C4' energy: -23.451
flat angles C4'-P-C4' energy: -32.276
flat angles P-C4'-P energy: -20.220
tors. eta vs tors. theta energy: -38.482
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.262 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -513.317601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.317601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.929800 (E_RNA)
where:
Base-Base interactions energy: -378.130
where: short stacking energy: -144.797
Base-Backbone interact. energy: 0.242
local terms energy: -136.041251
where:
bonds (distance) C4'-P energy: -22.522
bonds (distance) P-C4' energy: -25.778
flat angles C4'-P-C4' energy: -31.268
flat angles P-C4'-P energy: -16.410
tors. eta vs tors. theta energy: -40.063
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: 4
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -527.352353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.352353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.511429 (E_RNA)
where:
Base-Base interactions energy: -382.125
where: short stacking energy: -150.394
Base-Backbone interact. energy: -0.019
local terms energy: -145.367085
where:
bonds (distance) C4'-P energy: -17.298
bonds (distance) P-C4' energy: -27.960
flat angles C4'-P-C4' energy: -34.969
flat angles P-C4'-P energy: -22.014
tors. eta vs tors. theta energy: -43.127
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: 5
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -479.466679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.466679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.614057 (E_RNA)
where:
Base-Base interactions energy: -348.032
where: short stacking energy: -129.309
Base-Backbone interact. energy: -0.501
local terms energy: -132.081083
where:
bonds (distance) C4'-P energy: -25.574
bonds (distance) P-C4' energy: -25.132
flat angles C4'-P-C4' energy: -31.158
flat angles P-C4'-P energy: -20.141
tors. eta vs tors. theta energy: -30.076
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -467.446462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.446462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.523877 (E_RNA)
where:
Base-Base interactions energy: -345.833
where: short stacking energy: -125.504
Base-Backbone interact. energy: 0.265
local terms energy: -125.955739
where:
bonds (distance) C4'-P energy: -26.268
bonds (distance) P-C4' energy: -28.787
flat angles C4'-P-C4' energy: -22.544
flat angles P-C4'-P energy: -13.975
tors. eta vs tors. theta energy: -34.381
Dist. restrs. and SS energy: 4.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -469.617194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.617194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.221622 (E_RNA)
where:
Base-Base interactions energy: -350.588
where: short stacking energy: -131.879
Base-Backbone interact. energy: 0.366
local terms energy: -120.000393
where:
bonds (distance) C4'-P energy: -26.814
bonds (distance) P-C4' energy: -21.485
flat angles C4'-P-C4' energy: -23.789
flat angles P-C4'-P energy: -18.078
tors. eta vs tors. theta energy: -29.833
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -584.564857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.564857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.597457 (E_RNA)
where:
Base-Base interactions energy: -423.006
where: short stacking energy: -166.217
Base-Backbone interact. energy: -0.003
local terms energy: -161.588162
where:
bonds (distance) C4'-P energy: -25.148
bonds (distance) P-C4' energy: -26.190
flat angles C4'-P-C4' energy: -35.327
flat angles P-C4'-P energy: -24.838
tors. eta vs tors. theta energy: -50.086
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: 7
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -577.289414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.289414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.594900 (E_RNA)
where:
Base-Base interactions energy: -422.476
where: short stacking energy: -174.298
Base-Backbone interact. energy: -0.020
local terms energy: -155.098938
where:
bonds (distance) C4'-P energy: -27.200
bonds (distance) P-C4' energy: -20.237
flat angles C4'-P-C4' energy: -36.115
flat angles P-C4'-P energy: -22.305
tors. eta vs tors. theta energy: -49.243
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: 3
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -570.464403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.464403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.537010 (E_RNA)
where:
Base-Base interactions energy: -410.259
where: short stacking energy: -156.385
Base-Backbone interact. energy: -0.004
local terms energy: -160.273691
where:
bonds (distance) C4'-P energy: -26.500
bonds (distance) P-C4' energy: -30.377
flat angles C4'-P-C4' energy: -34.068
flat angles P-C4'-P energy: -21.814
tors. eta vs tors. theta energy: -47.515
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: 309
Temperature: 1.050000
Total energy: -552.573172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.573172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.178781 (E_RNA)
where:
Base-Base interactions energy: -407.598
where: short stacking energy: -160.352
Base-Backbone interact. energy: -0.205
local terms energy: -145.785830
where:
bonds (distance) C4'-P energy: -24.466
bonds (distance) P-C4' energy: -26.142
flat angles C4'-P-C4' energy: -25.577
flat angles P-C4'-P energy: -22.613
tors. eta vs tors. theta energy: -46.987
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -516.393364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.393364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.720638 (E_RNA)
where:
Base-Base interactions energy: -378.394
where: short stacking energy: -142.344
Base-Backbone interact. energy: -0.294
local terms energy: -138.033055
where:
bonds (distance) C4'-P energy: -21.077
bonds (distance) P-C4' energy: -25.803
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -24.346
tors. eta vs tors. theta energy: -35.899
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -517.030127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.030127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.684605 (E_RNA)
where:
Base-Base interactions energy: -377.756
where: short stacking energy: -140.511
Base-Backbone interact. energy: -0.170
local terms energy: -140.758321
where:
bonds (distance) C4'-P energy: -19.853
bonds (distance) P-C4' energy: -21.145
flat angles C4'-P-C4' energy: -32.844
flat angles P-C4'-P energy: -26.190
tors. eta vs tors. theta energy: -40.726
Dist. restrs. and SS energy: 1.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -514.640198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.640198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.878810 (E_RNA)
where:
Base-Base interactions energy: -382.397
where: short stacking energy: -142.542
Base-Backbone interact. energy: -0.001
local terms energy: -132.480022
where:
bonds (distance) C4'-P energy: -22.835
bonds (distance) P-C4' energy: -25.772
flat angles C4'-P-C4' energy: -26.906
flat angles P-C4'-P energy: -19.252
tors. eta vs tors. theta energy: -37.714
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -473.722244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.722244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.819927 (E_RNA)
where:
Base-Base interactions energy: -351.306
where: short stacking energy: -129.753
Base-Backbone interact. energy: 5.719
local terms energy: -130.232501
where:
bonds (distance) C4'-P energy: -25.363
bonds (distance) P-C4' energy: -31.983
flat angles C4'-P-C4' energy: -28.211
flat angles P-C4'-P energy: -11.348
tors. eta vs tors. theta energy: -33.329
Dist. restrs. and SS energy: 2.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -478.058279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.058279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.773939 (E_RNA)
where:
Base-Base interactions energy: -353.396
where: short stacking energy: -130.705
Base-Backbone interact. energy: -0.648
local terms energy: -126.730128
where:
bonds (distance) C4'-P energy: -25.196
bonds (distance) P-C4' energy: -22.071
flat angles C4'-P-C4' energy: -28.257
flat angles P-C4'-P energy: -19.679
tors. eta vs tors. theta energy: -31.527
Dist. restrs. and SS energy: 2.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -473.558827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.558827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.032878 (E_RNA)
where:
Base-Base interactions energy: -357.477
where: short stacking energy: -127.484
Base-Backbone interact. energy: 5.506
local terms energy: -122.062247
where:
bonds (distance) C4'-P energy: -18.689
bonds (distance) P-C4' energy: -21.800
flat angles C4'-P-C4' energy: -30.654
flat angles P-C4'-P energy: -21.140
tors. eta vs tors. theta energy: -29.780
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: 1, replica: 1
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -580.709053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.709053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.874257 (E_RNA)
where:
Base-Base interactions energy: -418.911
where: short stacking energy: -168.634
Base-Backbone interact. energy: -0.083
local terms energy: -161.916276
where:
bonds (distance) C4'-P energy: -27.866
bonds (distance) P-C4' energy: -29.244
flat angles C4'-P-C4' energy: -32.748
flat angles P-C4'-P energy: -26.691
tors. eta vs tors. theta energy: -45.368
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -572.760259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.760259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.017940 (E_RNA)
where:
Base-Base interactions energy: -408.377
where: short stacking energy: -162.175
Base-Backbone interact. energy: 0.490
local terms energy: -165.131057
where:
bonds (distance) C4'-P energy: -31.787
bonds (distance) P-C4' energy: -33.323
flat angles C4'-P-C4' energy: -30.062
flat angles P-C4'-P energy: -20.020
tors. eta vs tors. theta energy: -49.939
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: 8
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -563.814942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.814942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.073437 (E_RNA)
where:
Base-Base interactions energy: -397.599
where: short stacking energy: -151.242
Base-Backbone interact. energy: -0.201
local terms energy: -166.459094
where:
bonds (distance) C4'-P energy: -25.553
bonds (distance) P-C4' energy: -31.040
flat angles C4'-P-C4' energy: -34.192
flat angles P-C4'-P energy: -28.503
tors. eta vs tors. theta energy: -47.171
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -557.618425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.618425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.994311 (E_RNA)
where:
Base-Base interactions energy: -395.814
where: short stacking energy: -153.355
Base-Backbone interact. energy: -0.043
local terms energy: -162.137069
where:
bonds (distance) C4'-P energy: -25.621
bonds (distance) P-C4' energy: -31.527
flat angles C4'-P-C4' energy: -32.986
flat angles P-C4'-P energy: -25.322
tors. eta vs tors. theta energy: -46.681
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -527.428564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.428564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.671878 (E_RNA)
where:
Base-Base interactions energy: -391.528
where: short stacking energy: -152.688
Base-Backbone interact. energy: -0.775
local terms energy: -137.286067
where:
bonds (distance) C4'-P energy: -28.895
bonds (distance) P-C4' energy: -28.788
flat angles C4'-P-C4' energy: -27.664
flat angles P-C4'-P energy: -14.381
tors. eta vs tors. theta energy: -37.559
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -521.876520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.876520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.009952 (E_RNA)
where:
Base-Base interactions energy: -384.993
where: short stacking energy: -141.391
Base-Backbone interact. energy: 0.850
local terms energy: -138.867136
where:
bonds (distance) C4'-P energy: -18.910
bonds (distance) P-C4' energy: -28.882
flat angles C4'-P-C4' energy: -31.337
flat angles P-C4'-P energy: -22.491
tors. eta vs tors. theta energy: -37.247
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -530.361846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.361846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.537701 (E_RNA)
where:
Base-Base interactions energy: -389.671
where: short stacking energy: -145.724
Base-Backbone interact. energy: -0.444
local terms energy: -140.422781
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -26.644
flat angles C4'-P-C4' energy: -23.410
flat angles P-C4'-P energy: -19.526
tors. eta vs tors. theta energy: -44.277
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -475.107122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.107122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.648473 (E_RNA)
where:
Base-Base interactions energy: -355.210
where: short stacking energy: -130.424
Base-Backbone interact. energy: 0.216
local terms energy: -120.654922
where:
bonds (distance) C4'-P energy: -19.337
bonds (distance) P-C4' energy: -29.924
flat angles C4'-P-C4' energy: -24.746
flat angles P-C4'-P energy: -14.009
tors. eta vs tors. theta energy: -32.640
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: 310
Temperature: 1.300000
Total energy: -497.956463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.956463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.679830 (E_RNA)
where:
Base-Base interactions energy: -372.808
where: short stacking energy: -140.130
Base-Backbone interact. energy: 0.015
local terms energy: -125.887026
where:
bonds (distance) C4'-P energy: -23.320
bonds (distance) P-C4' energy: -24.486
flat angles C4'-P-C4' energy: -27.061
flat angles P-C4'-P energy: -14.627
tors. eta vs tors. theta energy: -36.393
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -459.549727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.549727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.852344 (E_RNA)
where:
Base-Base interactions energy: -341.783
where: short stacking energy: -115.172
Base-Backbone interact. energy: 0.874
local terms energy: -118.942798
where:
bonds (distance) C4'-P energy: -16.399
bonds (distance) P-C4' energy: -23.681
flat angles C4'-P-C4' energy: -25.367
flat angles P-C4'-P energy: -16.824
tors. eta vs tors. theta energy: -36.671
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -582.850372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.850372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.884305 (E_RNA)
where:
Base-Base interactions energy: -417.748
where: short stacking energy: -168.100
Base-Backbone interact. energy: -0.007
local terms energy: -165.129403
where:
bonds (distance) C4'-P energy: -29.903
bonds (distance) P-C4' energy: -29.504
flat angles C4'-P-C4' energy: -33.201
flat angles P-C4'-P energy: -22.149
tors. eta vs tors. theta energy: -50.372
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -574.661911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.661911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.105844 (E_RNA)
where:
Base-Base interactions energy: -421.435
where: short stacking energy: -171.282
Base-Backbone interact. energy: -0.006
local terms energy: -153.984737
where:
bonds (distance) C4'-P energy: -23.245
bonds (distance) P-C4' energy: -28.028
flat angles C4'-P-C4' energy: -31.707
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -48.303
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -574.925557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.925557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.142280 (E_RNA)
where:
Base-Base interactions energy: -410.661
where: short stacking energy: -158.686
Base-Backbone interact. energy: -0.214
local terms energy: -164.520745
where:
bonds (distance) C4'-P energy: -29.081
bonds (distance) P-C4' energy: -30.257
flat angles C4'-P-C4' energy: -32.576
flat angles P-C4'-P energy: -24.036
tors. eta vs tors. theta energy: -48.571
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -567.929421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.929421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.137691 (E_RNA)
where:
Base-Base interactions energy: -403.443
where: short stacking energy: -150.722
Base-Backbone interact. energy: -0.273
local terms energy: -164.422048
where:
bonds (distance) C4'-P energy: -27.270
bonds (distance) P-C4' energy: -34.842
flat angles C4'-P-C4' energy: -29.237
flat angles P-C4'-P energy: -26.948
tors. eta vs tors. theta energy: -46.125
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: 311
Temperature: 1.100000
Total energy: -521.210541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.210541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.030001 (E_RNA)
where:
Base-Base interactions energy: -387.748
where: short stacking energy: -144.355
Base-Backbone interact. energy: -0.184
local terms energy: -134.097512
where:
bonds (distance) C4'-P energy: -22.231
bonds (distance) P-C4' energy: -26.804
flat angles C4'-P-C4' energy: -27.601
flat angles P-C4'-P energy: -19.812
tors. eta vs tors. theta energy: -37.650
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: 6, replica: 4
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -540.435508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.435508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.116947 (E_RNA)
where:
Base-Base interactions energy: -396.942
where: short stacking energy: -161.441
Base-Backbone interact. energy: -0.053
local terms energy: -144.121431
where:
bonds (distance) C4'-P energy: -26.417
bonds (distance) P-C4' energy: -22.855
flat angles C4'-P-C4' energy: -29.686
flat angles P-C4'-P energy: -20.853
tors. eta vs tors. theta energy: -44.310
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: 7, replica: 2
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -505.046221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.046221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.377112 (E_RNA)
where:
Base-Base interactions energy: -373.393
where: short stacking energy: -141.924
Base-Backbone interact. energy: -0.336
local terms energy: -131.648023
where:
bonds (distance) C4'-P energy: -21.482
bonds (distance) P-C4' energy: -25.634
flat angles C4'-P-C4' energy: -29.485
flat angles P-C4'-P energy: -17.058
tors. eta vs tors. theta energy: -37.989
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -500.010395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.010395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.636186 (E_RNA)
where:
Base-Base interactions energy: -359.910
where: short stacking energy: -138.926
Base-Backbone interact. energy: -2.514
local terms energy: -139.211578
where:
bonds (distance) C4'-P energy: -26.413
bonds (distance) P-C4' energy: -25.620
flat angles C4'-P-C4' energy: -28.824
flat angles P-C4'-P energy: -16.459
tors. eta vs tors. theta energy: -41.896
Dist. restrs. and SS energy: 1.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -478.237132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.237132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.388195 (E_RNA)
where:
Base-Base interactions energy: -356.146
where: short stacking energy: -136.690
Base-Backbone interact. energy: -0.080
local terms energy: -123.162415
where:
bonds (distance) C4'-P energy: -19.160
bonds (distance) P-C4' energy: -22.847
flat angles C4'-P-C4' energy: -25.150
flat angles P-C4'-P energy: -19.327
tors. eta vs tors. theta energy: -36.678
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -444.697462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.697462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.606354 (E_RNA)
where:
Base-Base interactions energy: -340.243
where: short stacking energy: -120.924
Base-Backbone interact. energy: 0.212
local terms energy: -108.575386
where:
bonds (distance) C4'-P energy: -18.102
bonds (distance) P-C4' energy: -22.074
flat angles C4'-P-C4' energy: -23.363
flat angles P-C4'-P energy: -14.925
tors. eta vs tors. theta energy: -30.111
Dist. restrs. and SS energy: 3.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -586.077370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.077370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.200568 (E_RNA)
where:
Base-Base interactions energy: -419.579
where: short stacking energy: -168.670
Base-Backbone interact. energy: -0.417
local terms energy: -167.576390
where:
bonds (distance) C4'-P energy: -29.082
bonds (distance) P-C4' energy: -28.358
flat angles C4'-P-C4' energy: -34.183
flat angles P-C4'-P energy: -26.417
tors. eta vs tors. theta energy: -49.535
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -572.023245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.023245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.251533 (E_RNA)
where:
Base-Base interactions energy: -409.230
where: short stacking energy: -155.830
Base-Backbone interact. energy: -0.004
local terms energy: -163.017031
where:
bonds (distance) C4'-P energy: -30.951
bonds (distance) P-C4' energy: -25.514
flat angles C4'-P-C4' energy: -33.665
flat angles P-C4'-P energy: -25.207
tors. eta vs tors. theta energy: -47.679
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -567.689301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.689301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.900915 (E_RNA)
where:
Base-Base interactions energy: -405.719
where: short stacking energy: -161.964
Base-Backbone interact. energy: -0.013
local terms energy: -162.169548
where:
bonds (distance) C4'-P energy: -31.815
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -34.367
flat angles P-C4'-P energy: -21.033
tors. eta vs tors. theta energy: -45.401
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -566.461203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.461203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.321537 (E_RNA)
where:
Base-Base interactions energy: -402.754
where: short stacking energy: -155.037
Base-Backbone interact. energy: -0.006
local terms energy: -164.561556
where:
bonds (distance) C4'-P energy: -28.961
bonds (distance) P-C4' energy: -28.017
flat angles C4'-P-C4' energy: -32.960
flat angles P-C4'-P energy: -24.751
tors. eta vs tors. theta energy: -49.872
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -552.156349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.156349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.304208 (E_RNA)
where:
Base-Base interactions energy: -398.248
where: short stacking energy: -162.391
Base-Backbone interact. energy: -0.001
local terms energy: -155.014611
where:
bonds (distance) C4'-P energy: -24.351
bonds (distance) P-C4' energy: -28.889
flat angles C4'-P-C4' energy: -32.954
flat angles P-C4'-P energy: -19.785
tors. eta vs tors. theta energy: -49.036
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -500.609160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.609160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.894866 (E_RNA)
where:
Base-Base interactions energy: -370.924
where: short stacking energy: -128.506
Base-Backbone interact. energy: -0.711
local terms energy: -129.274867
where:
bonds (distance) C4'-P energy: -18.505
bonds (distance) P-C4' energy: -24.969
flat angles C4'-P-C4' energy: -32.643
flat angles P-C4'-P energy: -21.060
tors. eta vs tors. theta energy: -32.097
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -503.549305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.549305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.587457 (E_RNA)
where:
Base-Base interactions energy: -367.549
where: short stacking energy: -144.845
Base-Backbone interact. energy: 1.584
local terms energy: -138.622507
where:
bonds (distance) C4'-P energy: -22.069
bonds (distance) P-C4' energy: -34.250
flat angles C4'-P-C4' energy: -29.936
flat angles P-C4'-P energy: -17.151
tors. eta vs tors. theta energy: -35.216
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -490.116010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.116010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.313903 (E_RNA)
where:
Base-Base interactions energy: -370.861
where: short stacking energy: -137.503
Base-Backbone interact. energy: -1.699
local terms energy: -119.310064
where:
bonds (distance) C4'-P energy: -20.964
bonds (distance) P-C4' energy: -22.848
flat angles C4'-P-C4' energy: -27.678
flat angles P-C4'-P energy: -12.520
tors. eta vs tors. theta energy: -35.300
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -484.675308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.675308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.496471 (E_RNA)
where:
Base-Base interactions energy: -358.499
where: short stacking energy: -128.710
Base-Backbone interact. energy: -0.111
local terms energy: -126.886824
where:
bonds (distance) C4'-P energy: -23.461
bonds (distance) P-C4' energy: -26.208
flat angles C4'-P-C4' energy: -26.937
flat angles P-C4'-P energy: -14.025
tors. eta vs tors. theta energy: -36.256
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: 10, replica: 10
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -467.595697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.595697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.434518 (E_RNA)
where:
Base-Base interactions energy: -348.412
where: short stacking energy: -125.148
Base-Backbone interact. energy: -0.436
local terms energy: -122.586605
where:
bonds (distance) C4'-P energy: -21.940
bonds (distance) P-C4' energy: -27.806
flat angles C4'-P-C4' energy: -24.379
flat angles P-C4'-P energy: -19.129
tors. eta vs tors. theta energy: -29.332
Dist. restrs. and SS energy: 3.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -579.522382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.522382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.698255 (E_RNA)
where:
Base-Base interactions energy: -418.718
where: short stacking energy: -166.749
Base-Backbone interact. energy: -0.010
local terms energy: -160.970093
where:
bonds (distance) C4'-P energy: -23.216
bonds (distance) P-C4' energy: -33.768
flat angles C4'-P-C4' energy: -31.442
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -49.930
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -582.554095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.554095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.672698 (E_RNA)
where:
Base-Base interactions energy: -420.374
where: short stacking energy: -166.605
Base-Backbone interact. energy: -0.003
local terms energy: -162.295286
where:
bonds (distance) C4'-P energy: -28.516
bonds (distance) P-C4' energy: -31.948
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -25.256
tors. eta vs tors. theta energy: -44.353
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -576.689698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.689698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.848908 (E_RNA)
where:
Base-Base interactions energy: -417.686
where: short stacking energy: -166.924
Base-Backbone interact. energy: -0.015
local terms energy: -159.374785
where:
bonds (distance) C4'-P energy: -23.257
bonds (distance) P-C4' energy: -27.198
flat angles C4'-P-C4' energy: -35.078
flat angles P-C4'-P energy: -25.531
tors. eta vs tors. theta energy: -48.310
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -560.275674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.275674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.463490 (E_RNA)
where:
Base-Base interactions energy: -412.327
where: short stacking energy: -161.837
Base-Backbone interact. energy: -0.002
local terms energy: -148.135007
where:
bonds (distance) C4'-P energy: -19.781
bonds (distance) P-C4' energy: -28.170
flat angles C4'-P-C4' energy: -29.613
flat angles P-C4'-P energy: -24.473
tors. eta vs tors. theta energy: -46.099
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -553.930099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.930099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.693342 (E_RNA)
where:
Base-Base interactions energy: -400.727
where: short stacking energy: -149.370
Base-Backbone interact. energy: -0.003
local terms energy: -153.963558
where:
bonds (distance) C4'-P energy: -33.054
bonds (distance) P-C4' energy: -24.662
flat angles C4'-P-C4' energy: -29.921
flat angles P-C4'-P energy: -23.805
tors. eta vs tors. theta energy: -42.522
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: 6, replica: 6
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -502.469226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.469226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.997816 (E_RNA)
where:
Base-Base interactions energy: -369.003
where: short stacking energy: -137.888
Base-Backbone interact. energy: -0.920
local terms energy: -133.073995
where:
bonds (distance) C4'-P energy: -21.622
bonds (distance) P-C4' energy: -25.704
flat angles C4'-P-C4' energy: -30.001
flat angles P-C4'-P energy: -17.302
tors. eta vs tors. theta energy: -38.446
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: 7, replica: 5
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -484.377624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.377624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.168160 (E_RNA)
where:
Base-Base interactions energy: -356.504
where: short stacking energy: -129.250
Base-Backbone interact. energy: -1.309
local terms energy: -130.354320
where:
bonds (distance) C4'-P energy: -25.581
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -29.415
flat angles P-C4'-P energy: -11.917
tors. eta vs tors. theta energy: -34.951
Dist. restrs. and SS energy: 3.791 (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: 2
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -492.104295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.104295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.803621 (E_RNA)
where:
Base-Base interactions energy: -353.583
where: short stacking energy: -134.657
Base-Backbone interact. energy: -0.735
local terms energy: -138.485420
where:
bonds (distance) C4'-P energy: -31.475
bonds (distance) P-C4' energy: -24.581
flat angles C4'-P-C4' energy: -28.259
flat angles P-C4'-P energy: -18.383
tors. eta vs tors. theta energy: -35.787
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -477.855431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.855431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.164732 (E_RNA)
where:
Base-Base interactions energy: -363.630
where: short stacking energy: -130.579
Base-Backbone interact. energy: -0.623
local terms energy: -113.911709
where:
bonds (distance) C4'-P energy: -23.868
bonds (distance) P-C4' energy: -20.066
flat angles C4'-P-C4' energy: -23.622
flat angles P-C4'-P energy: -16.564
tors. eta vs tors. theta energy: -29.791
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: 10
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -457.709385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.709385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.719455 (E_RNA)
where:
Base-Base interactions energy: -340.131
where: short stacking energy: -128.010
Base-Backbone interact. energy: -0.370
local terms energy: -118.218599
where:
bonds (distance) C4'-P energy: -20.031
bonds (distance) P-C4' energy: -26.895
flat angles C4'-P-C4' energy: -27.429
flat angles P-C4'-P energy: -7.831
tors. eta vs tors. theta energy: -36.031
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -586.671154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.671154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.929307 (E_RNA)
where:
Base-Base interactions energy: -423.338
where: short stacking energy: -172.840
Base-Backbone interact. energy: -0.086
local terms energy: -163.504728
where:
bonds (distance) C4'-P energy: -23.503
bonds (distance) P-C4' energy: -29.422
flat angles C4'-P-C4' energy: -32.645
flat angles P-C4'-P energy: -27.219
tors. eta vs tors. theta energy: -50.717
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: 8
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -583.126013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.126013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.015319 (E_RNA)
where:
Base-Base interactions energy: -424.772
where: short stacking energy: -170.809
Base-Backbone interact. energy: -0.003
local terms energy: -159.240124
where:
bonds (distance) C4'-P energy: -27.907
bonds (distance) P-C4' energy: -24.254
flat angles C4'-P-C4' energy: -31.981
flat angles P-C4'-P energy: -25.067
tors. eta vs tors. theta energy: -50.032
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -573.240166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.240166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.378207 (E_RNA)
where:
Base-Base interactions energy: -415.935
where: short stacking energy: -164.777
Base-Backbone interact. energy: -0.336
local terms energy: -157.106775
where:
bonds (distance) C4'-P energy: -23.629
bonds (distance) P-C4' energy: -24.824
flat angles C4'-P-C4' energy: -33.587
flat angles P-C4'-P energy: -26.604
tors. eta vs tors. theta energy: -48.462
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: 3
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -550.455822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.455822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.608099 (E_RNA)
where:
Base-Base interactions energy: -400.583
where: short stacking energy: -161.264
Base-Backbone interact. energy: -0.240
local terms energy: -149.785551
where:
bonds (distance) C4'-P energy: -25.655
bonds (distance) P-C4' energy: -26.852
flat angles C4'-P-C4' energy: -32.235
flat angles P-C4'-P energy: -18.223
tors. eta vs tors. theta energy: -46.821
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -550.328515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.328515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.485504 (E_RNA)
where:
Base-Base interactions energy: -401.276
where: short stacking energy: -158.216
Base-Backbone interact. energy: -0.003
local terms energy: -149.306842
where:
bonds (distance) C4'-P energy: -24.944
bonds (distance) P-C4' energy: -23.402
flat angles C4'-P-C4' energy: -29.559
flat angles P-C4'-P energy: -25.077
tors. eta vs tors. theta energy: -46.325
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -506.225067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.225067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.017475 (E_RNA)
where:
Base-Base interactions energy: -379.353
where: short stacking energy: -143.456
Base-Backbone interact. energy: -1.432
local terms energy: -126.232022
where:
bonds (distance) C4'-P energy: -26.277
bonds (distance) P-C4' energy: -23.743
flat angles C4'-P-C4' energy: -29.369
flat angles P-C4'-P energy: -10.098
tors. eta vs tors. theta energy: -36.745
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -512.685023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.685023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.634150 (E_RNA)
where:
Base-Base interactions energy: -387.159
where: short stacking energy: -145.663
Base-Backbone interact. energy: 1.798
local terms energy: -128.409442
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -18.904
flat angles C4'-P-C4' energy: -27.881
flat angles P-C4'-P energy: -19.172
tors. eta vs tors. theta energy: -38.626
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -493.534707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.534707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.001063 (E_RNA)
where:
Base-Base interactions energy: -347.907
where: short stacking energy: -124.912
Base-Backbone interact. energy: -0.288
local terms energy: -145.806664
where:
bonds (distance) C4'-P energy: -29.435
bonds (distance) P-C4' energy: -29.383
flat angles C4'-P-C4' energy: -27.531
flat angles P-C4'-P energy: -24.468
tors. eta vs tors. theta energy: -34.990
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: 10
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -472.996833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.996833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.277476 (E_RNA)
where:
Base-Base interactions energy: -354.831
where: short stacking energy: -131.250
Base-Backbone interact. energy: 0.918
local terms energy: -120.364594
where:
bonds (distance) C4'-P energy: -22.658
bonds (distance) P-C4' energy: -23.777
flat angles C4'-P-C4' energy: -22.461
flat angles P-C4'-P energy: -16.864
tors. eta vs tors. theta energy: -34.605
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -477.898618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.898618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.712921 (E_RNA)
where:
Base-Base interactions energy: -359.141
where: short stacking energy: -136.100
Base-Backbone interact. energy: 0.904
local terms energy: -120.475137
where:
bonds (distance) C4'-P energy: -21.900
bonds (distance) P-C4' energy: -25.702
flat angles C4'-P-C4' energy: -20.691
flat angles P-C4'-P energy: -19.112
tors. eta vs tors. theta energy: -33.070
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: 1, replica: 7
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -592.084812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.084812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.267867 (E_RNA)
where:
Base-Base interactions energy: -431.431
where: short stacking energy: -176.809
Base-Backbone interact. energy: -0.156
local terms energy: -160.680058
where:
bonds (distance) C4'-P energy: -26.370
bonds (distance) P-C4' energy: -23.280
flat angles C4'-P-C4' energy: -36.566
flat angles P-C4'-P energy: -24.929
tors. eta vs tors. theta energy: -49.535
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -577.735403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.735403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.910074 (E_RNA)
where:
Base-Base interactions energy: -424.073
where: short stacking energy: -169.270
Base-Backbone interact. energy: -0.124
local terms energy: -153.713149
where:
bonds (distance) C4'-P energy: -17.289
bonds (distance) P-C4' energy: -29.340
flat angles C4'-P-C4' energy: -34.827
flat angles P-C4'-P energy: -23.316
tors. eta vs tors. theta energy: -48.942
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: 1
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -576.506876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.506876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.624853 (E_RNA)
where:
Base-Base interactions energy: -410.509
where: short stacking energy: -160.930
Base-Backbone interact. energy: -0.002
local terms energy: -166.113627
where:
bonds (distance) C4'-P energy: -29.024
bonds (distance) P-C4' energy: -28.009
flat angles C4'-P-C4' energy: -33.962
flat angles P-C4'-P energy: -27.121
tors. eta vs tors. theta energy: -47.997
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: 3
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -563.778153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.778153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.101177 (E_RNA)
where:
Base-Base interactions energy: -410.877
where: short stacking energy: -160.531
Base-Backbone interact. energy: -0.021
local terms energy: -153.203394
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -26.857
flat angles C4'-P-C4' energy: -26.101
flat angles P-C4'-P energy: -25.714
tors. eta vs tors. theta energy: -49.584
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: 5, replica: 4
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -545.036005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.036005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.498369 (E_RNA)
where:
Base-Base interactions energy: -403.092
where: short stacking energy: -157.433
Base-Backbone interact. energy: -0.006
local terms energy: -142.400058
where:
bonds (distance) C4'-P energy: -27.801
bonds (distance) P-C4' energy: -21.284
flat angles C4'-P-C4' energy: -28.183
flat angles P-C4'-P energy: -20.074
tors. eta vs tors. theta energy: -45.058
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: 6, replica: 6
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -511.037107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.037107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.430203 (E_RNA)
where:
Base-Base interactions energy: -373.921
where: short stacking energy: -139.239
Base-Backbone interact. energy: 0.478
local terms energy: -137.987646
where:
bonds (distance) C4'-P energy: -26.620
bonds (distance) P-C4' energy: -23.921
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -22.422
tors. eta vs tors. theta energy: -34.634
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: 7, replica: 2
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -515.873143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.873143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.859033 (E_RNA)
where:
Base-Base interactions energy: -373.494
where: short stacking energy: -148.028
Base-Backbone interact. energy: 5.517
local terms energy: -149.292343
where:
bonds (distance) C4'-P energy: -24.153
bonds (distance) P-C4' energy: -28.968
flat angles C4'-P-C4' energy: -31.993
flat angles P-C4'-P energy: -25.302
tors. eta vs tors. theta energy: -38.876
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -493.959465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.959465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.458151 (E_RNA)
where:
Base-Base interactions energy: -369.240
where: short stacking energy: -135.039
Base-Backbone interact. energy: 1.273
local terms energy: -126.491273
where:
bonds (distance) C4'-P energy: -26.647
bonds (distance) P-C4' energy: -20.563
flat angles C4'-P-C4' energy: -28.510
flat angles P-C4'-P energy: -19.685
tors. eta vs tors. theta energy: -31.086
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: 10
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -469.663553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.663553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.860800 (E_RNA)
where:
Base-Base interactions energy: -337.778
where: short stacking energy: -124.804
Base-Backbone interact. energy: 0.722
local terms energy: -133.805200
where:
bonds (distance) C4'-P energy: -24.324
bonds (distance) P-C4' energy: -30.558
flat angles C4'-P-C4' energy: -28.808
flat angles P-C4'-P energy: -19.642
tors. eta vs tors. theta energy: -30.473
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -465.227019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.227019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.904646 (E_RNA)
where:
Base-Base interactions energy: -351.766
where: short stacking energy: -126.321
Base-Backbone interact. energy: -1.396
local terms energy: -113.743148
where:
bonds (distance) C4'-P energy: -18.097
bonds (distance) P-C4' energy: -23.566
flat angles C4'-P-C4' energy: -26.090
flat angles P-C4'-P energy: -13.867
tors. eta vs tors. theta energy: -32.123
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -598.984741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.984741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.470099 (E_RNA)
where:
Base-Base interactions energy: -431.274
where: short stacking energy: -172.060
Base-Backbone interact. energy: -0.001
local terms energy: -168.195456
where:
bonds (distance) C4'-P energy: -32.552
bonds (distance) P-C4' energy: -31.011
flat angles C4'-P-C4' energy: -31.286
flat angles P-C4'-P energy: -25.541
tors. eta vs tors. theta energy: -47.806
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -576.160213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.160213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.357249 (E_RNA)
where:
Base-Base interactions energy: -416.220
where: short stacking energy: -163.963
Base-Backbone interact. energy: -0.044
local terms energy: -160.093097
where:
bonds (distance) C4'-P energy: -27.854
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -33.014
flat angles P-C4'-P energy: -20.489
tors. eta vs tors. theta energy: -49.925
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -569.859220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.859220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.908093 (E_RNA)
where:
Base-Base interactions energy: -413.294
where: short stacking energy: -157.816
Base-Backbone interact. energy: -0.001
local terms energy: -156.613927
where:
bonds (distance) C4'-P energy: -25.548
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -33.709
flat angles P-C4'-P energy: -20.841
tors. eta vs tors. theta energy: -48.377
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: 4, replica: 1
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -554.312610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.312610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.042863 (E_RNA)
where:
Base-Base interactions energy: -405.617
where: short stacking energy: -160.066
Base-Backbone interact. energy: -0.004
local terms energy: -149.422589
where:
bonds (distance) C4'-P energy: -18.234
bonds (distance) P-C4' energy: -22.600
flat angles C4'-P-C4' energy: -34.957
flat angles P-C4'-P energy: -26.496
tors. eta vs tors. theta energy: -47.136
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: 5, replica: 6
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -519.492595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.492595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.143324 (E_RNA)
where:
Base-Base interactions energy: -388.745
where: short stacking energy: -150.802
Base-Backbone interact. energy: 1.575
local terms energy: -132.973026
where:
bonds (distance) C4'-P energy: -17.897
bonds (distance) P-C4' energy: -27.891
flat angles C4'-P-C4' energy: -27.828
flat angles P-C4'-P energy: -21.601
tors. eta vs tors. theta energy: -37.755
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -539.540390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.540390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.860652 (E_RNA)
where:
Base-Base interactions energy: -386.170
where: short stacking energy: -146.734
Base-Backbone interact. energy: -0.007
local terms energy: -153.683829
where:
bonds (distance) C4'-P energy: -26.404
bonds (distance) P-C4' energy: -27.564
flat angles C4'-P-C4' energy: -30.484
flat angles P-C4'-P energy: -21.804
tors. eta vs tors. theta energy: -47.428
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: 5
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -515.445098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.445098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.573744 (E_RNA)
where:
Base-Base interactions energy: -377.219
where: short stacking energy: -144.547
Base-Backbone interact. energy: 0.858
local terms energy: -140.213347
where:
bonds (distance) C4'-P energy: -25.867
bonds (distance) P-C4' energy: -30.798
flat angles C4'-P-C4' energy: -30.036
flat angles P-C4'-P energy: -19.660
tors. eta vs tors. theta energy: -33.853
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -490.161806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.161806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.457239 (E_RNA)
where:
Base-Base interactions energy: -363.796
where: short stacking energy: -146.701
Base-Backbone interact. energy: -1.235
local terms energy: -125.891208
where:
bonds (distance) C4'-P energy: -24.808
bonds (distance) P-C4' energy: -15.854
flat angles C4'-P-C4' energy: -31.257
flat angles P-C4'-P energy: -17.127
tors. eta vs tors. theta energy: -36.846
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -459.954433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.954433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.681590 (E_RNA)
where:
Base-Base interactions energy: -354.239
where: short stacking energy: -128.932
Base-Backbone interact. energy: 0.840
local terms energy: -109.282557
where:
bonds (distance) C4'-P energy: -27.715
bonds (distance) P-C4' energy: -26.263
flat angles C4'-P-C4' energy: -22.066
flat angles P-C4'-P energy: -3.753
tors. eta vs tors. theta energy: -29.485
Dist. restrs. and SS energy: 2.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -465.389473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.389473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.455853 (E_RNA)
where:
Base-Base interactions energy: -352.775
where: short stacking energy: -129.336
Base-Backbone interact. energy: 0.848
local terms energy: -114.528331
where:
bonds (distance) C4'-P energy: -24.130
bonds (distance) P-C4' energy: -11.507
flat angles C4'-P-C4' energy: -27.728
flat angles P-C4'-P energy: -18.145
tors. eta vs tors. theta energy: -33.019
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -585.012290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.012290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.310173 (E_RNA)
where:
Base-Base interactions energy: -422.202
where: short stacking energy: -166.131
Base-Backbone interact. energy: -0.000
local terms energy: -163.107282
where:
bonds (distance) C4'-P energy: -21.958
bonds (distance) P-C4' energy: -31.403
flat angles C4'-P-C4' energy: -33.494
flat angles P-C4'-P energy: -26.894
tors. eta vs tors. theta energy: -49.359
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -575.199601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.199601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.548059 (E_RNA)
where:
Base-Base interactions energy: -406.127
where: short stacking energy: -158.950
Base-Backbone interact. energy: -0.330
local terms energy: -169.090606
where:
bonds (distance) C4'-P energy: -31.397
bonds (distance) P-C4' energy: -29.881
flat angles C4'-P-C4' energy: -34.186
flat angles P-C4'-P energy: -23.941
tors. eta vs tors. theta energy: -49.686
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: 8
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -566.312566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.312566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.520676 (E_RNA)
where:
Base-Base interactions energy: -413.624
where: short stacking energy: -162.786
Base-Backbone interact. energy: -0.009
local terms energy: -152.887401
where:
bonds (distance) C4'-P energy: -28.445
bonds (distance) P-C4' energy: -26.530
flat angles C4'-P-C4' energy: -31.566
flat angles P-C4'-P energy: -21.410
tors. eta vs tors. theta energy: -44.937
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -549.935626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.935626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.082790 (E_RNA)
where:
Base-Base interactions energy: -401.503
where: short stacking energy: -154.349
Base-Backbone interact. energy: -0.003
local terms energy: -148.576728
where:
bonds (distance) C4'-P energy: -26.107
bonds (distance) P-C4' energy: -28.323
flat angles C4'-P-C4' energy: -25.436
flat angles P-C4'-P energy: -21.166
tors. eta vs tors. theta energy: -47.544
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -535.492656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.492656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.714549 (E_RNA)
where:
Base-Base interactions energy: -385.530
where: short stacking energy: -142.860
Base-Backbone interact. energy: 0.005
local terms energy: -150.239149
where:
bonds (distance) C4'-P energy: -23.457
bonds (distance) P-C4' energy: -33.870
flat angles C4'-P-C4' energy: -30.065
flat angles P-C4'-P energy: -26.257
tors. eta vs tors. theta energy: -36.590
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -526.647367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.647367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.165440 (E_RNA)
where:
Base-Base interactions energy: -398.628
where: short stacking energy: -153.080
Base-Backbone interact. energy: -0.219
local terms energy: -129.145197
where:
bonds (distance) C4'-P energy: -22.453
bonds (distance) P-C4' energy: -20.123
flat angles C4'-P-C4' energy: -25.047
flat angles P-C4'-P energy: -23.273
tors. eta vs tors. theta energy: -38.250
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -508.540394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.540394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.897913 (E_RNA)
where:
Base-Base interactions energy: -361.649
where: short stacking energy: -139.973
Base-Backbone interact. energy: 1.555
local terms energy: -149.803333
where:
bonds (distance) C4'-P energy: -32.154
bonds (distance) P-C4' energy: -30.828
flat angles C4'-P-C4' energy: -29.920
flat angles P-C4'-P energy: -16.509
tors. eta vs tors. theta energy: -40.392
Dist. restrs. and SS energy: 1.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -491.448094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.448094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.942539 (E_RNA)
where:
Base-Base interactions energy: -366.422
where: short stacking energy: -136.479
Base-Backbone interact. energy: 0.050
local terms energy: -125.836227
where:
bonds (distance) C4'-P energy: -19.541
bonds (distance) P-C4' energy: -15.995
flat angles C4'-P-C4' energy: -30.936
flat angles P-C4'-P energy: -22.138
tors. eta vs tors. theta energy: -37.227
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -477.071345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.071345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.445661 (E_RNA)
where:
Base-Base interactions energy: -348.959
where: short stacking energy: -133.672
Base-Backbone interact. energy: 0.836
local terms energy: -133.323055
where:
bonds (distance) C4'-P energy: -21.599
bonds (distance) P-C4' energy: -28.546
flat angles C4'-P-C4' energy: -29.949
flat angles P-C4'-P energy: -17.458
tors. eta vs tors. theta energy: -35.772
Dist. restrs. and SS energy: 4.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -445.116587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.116587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.892472 (E_RNA)
where:
Base-Base interactions energy: -334.133
where: short stacking energy: -123.676
Base-Backbone interact. energy: -2.738
local terms energy: -110.021380
where:
bonds (distance) C4'-P energy: -26.417
bonds (distance) P-C4' energy: -8.500
flat angles C4'-P-C4' energy: -21.124
flat angles P-C4'-P energy: -23.831
tors. eta vs tors. theta energy: -30.149
Dist. restrs. and SS energy: 1.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -591.004481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.004481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.127057 (E_RNA)
where:
Base-Base interactions energy: -423.065
where: short stacking energy: -167.754
Base-Backbone interact. energy: -0.002
local terms energy: -168.933014
where:
bonds (distance) C4'-P energy: -30.191
bonds (distance) P-C4' energy: -32.254
flat angles C4'-P-C4' energy: -29.965
flat angles P-C4'-P energy: -26.722
tors. eta vs tors. theta energy: -49.801
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -579.575463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.575463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.781693 (E_RNA)
where:
Base-Base interactions energy: -421.282
where: short stacking energy: -168.440
Base-Backbone interact. energy: -0.491
local terms energy: -158.008983
where:
bonds (distance) C4'-P energy: -29.016
bonds (distance) P-C4' energy: -23.132
flat angles C4'-P-C4' energy: -31.751
flat angles P-C4'-P energy: -23.885
tors. eta vs tors. theta energy: -50.224
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -567.490988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.490988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.491197 (E_RNA)
where:
Base-Base interactions energy: -414.286
where: short stacking energy: -159.149
Base-Backbone interact. energy: -0.074
local terms energy: -153.131442
where:
bonds (distance) C4'-P energy: -22.925
bonds (distance) P-C4' energy: -32.235
flat angles C4'-P-C4' energy: -29.588
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -45.988
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -554.078607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.078607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.296226 (E_RNA)
where:
Base-Base interactions energy: -403.745
where: short stacking energy: -152.857
Base-Backbone interact. energy: -0.002
local terms energy: -151.260967
where:
bonds (distance) C4'-P energy: -21.391
bonds (distance) P-C4' energy: -29.613
flat angles C4'-P-C4' energy: -28.377
flat angles P-C4'-P energy: -23.375
tors. eta vs tors. theta energy: -48.505
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -528.561801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.561801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.561331 (E_RNA)
where:
Base-Base interactions energy: -391.862
where: short stacking energy: -146.609
Base-Backbone interact. energy: 1.700
local terms energy: -139.694896
where:
bonds (distance) C4'-P energy: -25.523
bonds (distance) P-C4' energy: -21.249
flat angles C4'-P-C4' energy: -33.083
flat angles P-C4'-P energy: -23.642
tors. eta vs tors. theta energy: -36.198
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -542.655104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.655104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.887384 (E_RNA)
where:
Base-Base interactions energy: -412.334
where: short stacking energy: -161.307
Base-Backbone interact. energy: -0.009
local terms energy: -130.543706
where:
bonds (distance) C4'-P energy: -19.532
bonds (distance) P-C4' energy: -16.307
flat angles C4'-P-C4' energy: -29.921
flat angles P-C4'-P energy: -16.660
tors. eta vs tors. theta energy: -48.124
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: 5
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -499.957139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.957139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.671073 (E_RNA)
where:
Base-Base interactions energy: -366.657
where: short stacking energy: -140.785
Base-Backbone interact. energy: 0.776
local terms energy: -136.789813
where:
bonds (distance) C4'-P energy: -28.580
bonds (distance) P-C4' energy: -22.217
flat angles C4'-P-C4' energy: -30.341
flat angles P-C4'-P energy: -17.212
tors. eta vs tors. theta energy: -38.440
Dist. restrs. and SS energy: 2.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -504.530943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.530943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.810127 (E_RNA)
where:
Base-Base interactions energy: -372.779
where: short stacking energy: -144.171
Base-Backbone interact. energy: 3.091
local terms energy: -136.121462
where:
bonds (distance) C4'-P energy: -26.516
bonds (distance) P-C4' energy: -25.086
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -12.756
tors. eta vs tors. theta energy: -40.970
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -463.100703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.100703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.920717 (E_RNA)
where:
Base-Base interactions energy: -341.883
where: short stacking energy: -128.007
Base-Backbone interact. energy: 1.721
local terms energy: -127.758488
where:
bonds (distance) C4'-P energy: -22.652
bonds (distance) P-C4' energy: -19.537
flat angles C4'-P-C4' energy: -30.194
flat angles P-C4'-P energy: -18.900
tors. eta vs tors. theta energy: -36.476
Dist. restrs. and SS energy: 4.820 (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: 9
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -454.988250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.988250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.390945 (E_RNA)
where:
Base-Base interactions energy: -347.403
where: short stacking energy: -124.464
Base-Backbone interact. energy: 0.864
local terms energy: -108.851962
where:
bonds (distance) C4'-P energy: -25.598
bonds (distance) P-C4' energy: -14.037
flat angles C4'-P-C4' energy: -21.213
flat angles P-C4'-P energy: -13.558
tors. eta vs tors. theta energy: -34.445
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: 7
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -586.655556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.655556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.821834 (E_RNA)
where:
Base-Base interactions energy: -426.376
where: short stacking energy: -170.064
Base-Backbone interact. energy: -0.014
local terms energy: -160.511840
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -27.022
flat angles C4'-P-C4' energy: -32.602
flat angles P-C4'-P energy: -24.865
tors. eta vs tors. theta energy: -47.681
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -581.935168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.935168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.020880 (E_RNA)
where:
Base-Base interactions energy: -420.852
where: short stacking energy: -170.200
Base-Backbone interact. energy: -0.009
local terms energy: -162.712642
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -29.009
flat angles C4'-P-C4' energy: -30.841
flat angles P-C4'-P energy: -25.720
tors. eta vs tors. theta energy: -50.619
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -568.966339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.966339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.314198 (E_RNA)
where:
Base-Base interactions energy: -413.389
where: short stacking energy: -160.484
Base-Backbone interact. energy: -0.068
local terms energy: -155.857004
where:
bonds (distance) C4'-P energy: -25.684
bonds (distance) P-C4' energy: -27.009
flat angles C4'-P-C4' energy: -32.592
flat angles P-C4'-P energy: -24.908
tors. eta vs tors. theta energy: -45.664
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -524.363883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.363883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.913481 (E_RNA)
where:
Base-Base interactions energy: -392.447
where: short stacking energy: -152.399
Base-Backbone interact. energy: -0.988
local terms energy: -131.478707
where:
bonds (distance) C4'-P energy: -23.203
bonds (distance) P-C4' energy: -19.582
flat angles C4'-P-C4' energy: -30.813
flat angles P-C4'-P energy: -21.311
tors. eta vs tors. theta energy: -36.569
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: 1
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -562.545962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.545962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.705976 (E_RNA)
where:
Base-Base interactions energy: -407.108
where: short stacking energy: -159.150
Base-Backbone interact. energy: -0.003
local terms energy: -155.608802
where:
bonds (distance) C4'-P energy: -21.370
bonds (distance) P-C4' energy: -28.670
flat angles C4'-P-C4' energy: -31.474
flat angles P-C4'-P energy: -24.863
tors. eta vs tors. theta energy: -49.232
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -516.093319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.093319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.483002 (E_RNA)
where:
Base-Base interactions energy: -379.439
where: short stacking energy: -145.345
Base-Backbone interact. energy: 3.522
local terms energy: -140.565323
where:
bonds (distance) C4'-P energy: -23.039
bonds (distance) P-C4' energy: -32.961
flat angles C4'-P-C4' energy: -30.348
flat angles P-C4'-P energy: -20.236
tors. eta vs tors. theta energy: -33.982
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -518.521599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.521599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.661150 (E_RNA)
where:
Base-Base interactions energy: -387.952
where: short stacking energy: -150.524
Base-Backbone interact. energy: 0.741
local terms energy: -132.450827
where:
bonds (distance) C4'-P energy: -17.599
bonds (distance) P-C4' energy: -24.136
flat angles C4'-P-C4' energy: -31.572
flat angles P-C4'-P energy: -15.181
tors. eta vs tors. theta energy: -43.963
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -501.356067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.356067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.169545 (E_RNA)
where:
Base-Base interactions energy: -371.770
where: short stacking energy: -149.908
Base-Backbone interact. energy: -1.233
local terms energy: -130.712423
where:
bonds (distance) C4'-P energy: -20.012
bonds (distance) P-C4' energy: -15.850
flat angles C4'-P-C4' energy: -29.107
flat angles P-C4'-P energy: -25.225
tors. eta vs tors. theta energy: -40.518
Dist. restrs. and SS energy: 1.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -474.475777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.475777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.624876 (E_RNA)
where:
Base-Base interactions energy: -346.002
where: short stacking energy: -133.211
Base-Backbone interact. energy: 1.092
local terms energy: -134.715473
where:
bonds (distance) C4'-P energy: -21.019
bonds (distance) P-C4' energy: -19.906
flat angles C4'-P-C4' energy: -31.822
flat angles P-C4'-P energy: -27.440
tors. eta vs tors. theta energy: -34.528
Dist. restrs. and SS energy: 5.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -463.907786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.907786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.792707 (E_RNA)
where:
Base-Base interactions energy: -334.922
where: short stacking energy: -121.543
Base-Backbone interact. energy: -0.382
local terms energy: -129.488119
where:
bonds (distance) C4'-P energy: -26.552
bonds (distance) P-C4' energy: -28.202
flat angles C4'-P-C4' energy: -23.790
flat angles P-C4'-P energy: -19.263
tors. eta vs tors. theta energy: -31.682
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -589.803029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.803029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.928757 (E_RNA)
where:
Base-Base interactions energy: -427.948
where: short stacking energy: -164.756
Base-Backbone interact. energy: -0.002
local terms energy: -162.353619
where:
bonds (distance) C4'-P energy: -26.593
bonds (distance) P-C4' energy: -31.281
flat angles C4'-P-C4' energy: -30.029
flat angles P-C4'-P energy: -24.697
tors. eta vs tors. theta energy: -49.755
Dist. restrs. and SS energy: 0.126 (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: 8
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -575.090530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.090530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.374002 (E_RNA)
where:
Base-Base interactions energy: -426.879
where: short stacking energy: -168.228
Base-Backbone interact. energy: -0.157
local terms energy: -148.338397
where:
bonds (distance) C4'-P energy: -21.352
bonds (distance) P-C4' energy: -26.083
flat angles C4'-P-C4' energy: -30.343
flat angles P-C4'-P energy: -22.674
tors. eta vs tors. theta energy: -47.887
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -568.658884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.658884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.918324 (E_RNA)
where:
Base-Base interactions energy: -407.901
where: short stacking energy: -154.863
Base-Backbone interact. energy: -0.212
local terms energy: -160.834040
where:
bonds (distance) C4'-P energy: -30.488
bonds (distance) P-C4' energy: -25.493
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -25.267
tors. eta vs tors. theta energy: -47.739
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -525.964159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.964159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.518749 (E_RNA)
where:
Base-Base interactions energy: -389.632
where: short stacking energy: -146.080
Base-Backbone interact. energy: 0.700
local terms energy: -137.586410
where:
bonds (distance) C4'-P energy: -26.371
bonds (distance) P-C4' energy: -28.435
flat angles C4'-P-C4' energy: -27.623
flat angles P-C4'-P energy: -18.555
tors. eta vs tors. theta energy: -36.602
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -553.008738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.008738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.454332 (E_RNA)
where:
Base-Base interactions energy: -400.742
where: short stacking energy: -153.065
Base-Backbone interact. energy: -0.119
local terms energy: -152.593754
where:
bonds (distance) C4'-P energy: -25.471
bonds (distance) P-C4' energy: -30.603
flat angles C4'-P-C4' energy: -28.531
flat angles P-C4'-P energy: -22.216
tors. eta vs tors. theta energy: -45.772
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: 6, replica: 5
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -506.885626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.885626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.651576 (E_RNA)
where:
Base-Base interactions energy: -384.474
where: short stacking energy: -144.678
Base-Backbone interact. energy: -0.374
local terms energy: -122.803854
where:
bonds (distance) C4'-P energy: -16.750
bonds (distance) P-C4' energy: -28.513
flat angles C4'-P-C4' energy: -20.180
flat angles P-C4'-P energy: -21.291
tors. eta vs tors. theta energy: -36.070
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -505.786791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.786791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.351475 (E_RNA)
where:
Base-Base interactions energy: -376.345
where: short stacking energy: -145.481
Base-Backbone interact. energy: 3.138
local terms energy: -133.177597
where:
bonds (distance) C4'-P energy: -25.924
bonds (distance) P-C4' energy: -21.996
flat angles C4'-P-C4' energy: -28.751
flat angles P-C4'-P energy: -20.935
tors. eta vs tors. theta energy: -35.572
Dist. restrs. and SS energy: 0.565 (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: 4
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -516.773784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.773784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.068781 (E_RNA)
where:
Base-Base interactions energy: -387.305
where: short stacking energy: -148.845
Base-Backbone interact. energy: -0.026
local terms energy: -129.738081
where:
bonds (distance) C4'-P energy: -16.413
bonds (distance) P-C4' energy: -24.992
flat angles C4'-P-C4' energy: -30.942
flat angles P-C4'-P energy: -13.790
tors. eta vs tors. theta energy: -43.602
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: 10
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -497.278082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.278082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.680244 (E_RNA)
where:
Base-Base interactions energy: -366.810
where: short stacking energy: -133.559
Base-Backbone interact. energy: 0.657
local terms energy: -131.528063
where:
bonds (distance) C4'-P energy: -25.222
bonds (distance) P-C4' energy: -17.731
flat angles C4'-P-C4' energy: -32.068
flat angles P-C4'-P energy: -21.570
tors. eta vs tors. theta energy: -34.937
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: 10, replica: 9
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -461.708083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.708083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.233236 (E_RNA)
where:
Base-Base interactions energy: -338.647
where: short stacking energy: -121.947
Base-Backbone interact. energy: 0.346
local terms energy: -130.932556
where:
bonds (distance) C4'-P energy: -20.075
bonds (distance) P-C4' energy: -27.718
flat angles C4'-P-C4' energy: -28.292
flat angles P-C4'-P energy: -23.472
tors. eta vs tors. theta energy: -31.377
Dist. restrs. and SS energy: 7.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -581.766504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.766504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.921559 (E_RNA)
where:
Base-Base interactions energy: -416.617
where: short stacking energy: -160.049
Base-Backbone interact. energy: -0.000
local terms energy: -165.304281
where:
bonds (distance) C4'-P energy: -29.647
bonds (distance) P-C4' energy: -30.832
flat angles C4'-P-C4' energy: -31.393
flat angles P-C4'-P energy: -25.087
tors. eta vs tors. theta energy: -48.345
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: 3
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -581.540514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.540514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.696282 (E_RNA)
where:
Base-Base interactions energy: -428.610
where: short stacking energy: -173.556
Base-Backbone interact. energy: -0.010
local terms energy: -154.622896
where:
bonds (distance) C4'-P energy: -23.373
bonds (distance) P-C4' energy: -25.106
flat angles C4'-P-C4' energy: -31.073
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -51.094
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -565.241766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.241766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.523492 (E_RNA)
where:
Base-Base interactions energy: -411.887
where: short stacking energy: -165.807
Base-Backbone interact. energy: -0.004
local terms energy: -153.632337
where:
bonds (distance) C4'-P energy: -28.259
bonds (distance) P-C4' energy: -29.502
flat angles C4'-P-C4' energy: -27.130
flat angles P-C4'-P energy: -21.841
tors. eta vs tors. theta energy: -46.900
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -566.424356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.424356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.625680 (E_RNA)
where:
Base-Base interactions energy: -419.086
where: short stacking energy: -167.496
Base-Backbone interact. energy: -0.009
local terms energy: -147.642296
where:
bonds (distance) C4'-P energy: -29.926
bonds (distance) P-C4' energy: -23.639
flat angles C4'-P-C4' energy: -27.109
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -46.274
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -523.753308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.753308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.287664 (E_RNA)
where:
Base-Base interactions energy: -385.214
where: short stacking energy: -150.168
Base-Backbone interact. energy: 4.428
local terms energy: -143.501120
where:
bonds (distance) C4'-P energy: -21.609
bonds (distance) P-C4' energy: -31.768
flat angles C4'-P-C4' energy: -30.531
flat angles P-C4'-P energy: -21.644
tors. eta vs tors. theta energy: -37.949
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -520.105286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.105286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.578401 (E_RNA)
where:
Base-Base interactions energy: -382.696
where: short stacking energy: -144.420
Base-Backbone interact. energy: 6.419
local terms energy: -144.302108
where:
bonds (distance) C4'-P energy: -27.231
bonds (distance) P-C4' energy: -27.494
flat angles C4'-P-C4' energy: -29.378
flat angles P-C4'-P energy: -21.162
tors. eta vs tors. theta energy: -39.038
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -492.982536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.982536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.418896 (E_RNA)
where:
Base-Base interactions energy: -368.759
where: short stacking energy: -135.050
Base-Backbone interact. energy: 0.346
local terms energy: -126.005791
where:
bonds (distance) C4'-P energy: -21.173
bonds (distance) P-C4' energy: -22.838
flat angles C4'-P-C4' energy: -29.418
flat angles P-C4'-P energy: -16.707
tors. eta vs tors. theta energy: -35.870
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -486.158325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.158325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.532143 (E_RNA)
where:
Base-Base interactions energy: -362.646
where: short stacking energy: -137.287
Base-Backbone interact. energy: 3.038
local terms energy: -129.924397
where:
bonds (distance) C4'-P energy: -26.372
bonds (distance) P-C4' energy: -23.307
flat angles C4'-P-C4' energy: -32.020
flat angles P-C4'-P energy: -14.226
tors. eta vs tors. theta energy: -34.000
Dist. restrs. and SS energy: 3.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -520.539502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.539502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.796076 (E_RNA)
where:
Base-Base interactions energy: -393.157
where: short stacking energy: -150.266
Base-Backbone interact. energy: -0.163
local terms energy: -128.025372
where:
bonds (distance) C4'-P energy: -13.309
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -24.624
flat angles P-C4'-P energy: -14.324
tors. eta vs tors. theta energy: -46.158
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -455.118741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.118741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.280097 (E_RNA)
where:
Base-Base interactions energy: -335.428
where: short stacking energy: -128.791
Base-Backbone interact. energy: -0.864
local terms energy: -121.987984
where:
bonds (distance) C4'-P energy: -17.338
bonds (distance) P-C4' energy: -22.567
flat angles C4'-P-C4' energy: -30.603
flat angles P-C4'-P energy: -19.882
tors. eta vs tors. theta energy: -31.598
Dist. restrs. and SS energy: 3.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -580.668502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.668502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.985272 (E_RNA)
where:
Base-Base interactions energy: -413.373
where: short stacking energy: -160.349
Base-Backbone interact. energy: -0.003
local terms energy: -167.609318
where:
bonds (distance) C4'-P energy: -33.103
bonds (distance) P-C4' energy: -29.988
flat angles C4'-P-C4' energy: -31.722
flat angles P-C4'-P energy: -23.459
tors. eta vs tors. theta energy: -49.339
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: 3
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -577.449812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.449812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.549861 (E_RNA)
where:
Base-Base interactions energy: -415.054
where: short stacking energy: -162.453
Base-Backbone interact. energy: -0.487
local terms energy: -162.008558
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -32.157
flat angles P-C4'-P energy: -26.736
tors. eta vs tors. theta energy: -47.820
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: 322
Temperature: 1.000000
Total energy: -571.686896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.686896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.005686 (E_RNA)
where:
Base-Base interactions energy: -414.752
where: short stacking energy: -168.594
Base-Backbone interact. energy: -0.119
local terms energy: -157.134695
where:
bonds (distance) C4'-P energy: -26.670
bonds (distance) P-C4' energy: -31.953
flat angles C4'-P-C4' energy: -29.637
flat angles P-C4'-P energy: -20.230
tors. eta vs tors. theta energy: -48.644
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: 8
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -573.303753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.303753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.694001 (E_RNA)
where:
Base-Base interactions energy: -404.267
where: short stacking energy: -161.474
Base-Backbone interact. energy: -0.279
local terms energy: -169.546689
where:
bonds (distance) C4'-P energy: -33.716
bonds (distance) P-C4' energy: -31.178
flat angles C4'-P-C4' energy: -32.463
flat angles P-C4'-P energy: -25.675
tors. eta vs tors. theta energy: -46.515
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -520.437027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.437027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.104301 (E_RNA)
where:
Base-Base interactions energy: -386.801
where: short stacking energy: -147.644
Base-Backbone interact. energy: 0.685
local terms energy: -134.988196
where:
bonds (distance) C4'-P energy: -25.610
bonds (distance) P-C4' energy: -30.999
flat angles C4'-P-C4' energy: -28.133
flat angles P-C4'-P energy: -14.483
tors. eta vs tors. theta energy: -35.764
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: 6, replica: 2
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -504.123193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.123193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.350512 (E_RNA)
where:
Base-Base interactions energy: -383.726
where: short stacking energy: -147.606
Base-Backbone interact. energy: -0.058
local terms energy: -120.566503
where:
bonds (distance) C4'-P energy: -22.236
bonds (distance) P-C4' energy: -26.436
flat angles C4'-P-C4' energy: -22.588
flat angles P-C4'-P energy: -10.390
tors. eta vs tors. theta energy: -38.916
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -502.515343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.515343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.395650 (E_RNA)
where:
Base-Base interactions energy: -371.855
where: short stacking energy: -141.843
Base-Backbone interact. energy: -2.405
local terms energy: -129.135916
where:
bonds (distance) C4'-P energy: -17.231
bonds (distance) P-C4' energy: -30.943
flat angles C4'-P-C4' energy: -27.580
flat angles P-C4'-P energy: -18.520
tors. eta vs tors. theta energy: -34.862
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -504.032602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.032602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.425470 (E_RNA)
where:
Base-Base interactions energy: -371.320
where: short stacking energy: -141.232
Base-Backbone interact. energy: -0.856
local terms energy: -133.248776
where:
bonds (distance) C4'-P energy: -22.584
bonds (distance) P-C4' energy: -24.976
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -21.468
tors. eta vs tors. theta energy: -35.745
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -517.092932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.092932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.517938 (E_RNA)
where:
Base-Base interactions energy: -388.584
where: short stacking energy: -150.698
Base-Backbone interact. energy: -0.734
local terms energy: -128.866743
where:
bonds (distance) C4'-P energy: -18.020
bonds (distance) P-C4' energy: -21.131
flat angles C4'-P-C4' energy: -27.056
flat angles P-C4'-P energy: -17.215
tors. eta vs tors. theta energy: -45.445
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -451.492964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.492964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.770816 (E_RNA)
where:
Base-Base interactions energy: -339.441
where: short stacking energy: -123.981
Base-Backbone interact. energy: -1.051
local terms energy: -112.279607
where:
bonds (distance) C4'-P energy: -23.993
bonds (distance) P-C4' energy: -19.609
flat angles C4'-P-C4' energy: -25.996
flat angles P-C4'-P energy: -8.463
tors. eta vs tors. theta energy: -34.220
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: 1, replica: 7
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -590.339389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.339389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.772131 (E_RNA)
where:
Base-Base interactions energy: -429.972
where: short stacking energy: -175.478
Base-Backbone interact. energy: -0.003
local terms energy: -160.797102
where:
bonds (distance) C4'-P energy: -26.921
bonds (distance) P-C4' energy: -29.184
flat angles C4'-P-C4' energy: -32.653
flat angles P-C4'-P energy: -24.739
tors. eta vs tors. theta energy: -47.301
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -577.337847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.337847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.552931 (E_RNA)
where:
Base-Base interactions energy: -421.656
where: short stacking energy: -166.460
Base-Backbone interact. energy: -0.401
local terms energy: -156.623227
where:
bonds (distance) C4'-P energy: -26.306
bonds (distance) P-C4' energy: -27.116
flat angles C4'-P-C4' energy: -32.062
flat angles P-C4'-P energy: -22.241
tors. eta vs tors. theta energy: -48.899
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -555.087188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.087188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.609784 (E_RNA)
where:
Base-Base interactions energy: -413.483
where: short stacking energy: -172.698
Base-Backbone interact. energy: -0.006
local terms energy: -142.121278
where:
bonds (distance) C4'-P energy: -23.950
bonds (distance) P-C4' energy: -27.017
flat angles C4'-P-C4' energy: -26.896
flat angles P-C4'-P energy: -15.307
tors. eta vs tors. theta energy: -48.951
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -564.798206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.798206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.136071 (E_RNA)
where:
Base-Base interactions energy: -413.493
where: short stacking energy: -164.618
Base-Backbone interact. energy: -0.042
local terms energy: -151.600238
where:
bonds (distance) C4'-P energy: -26.153
bonds (distance) P-C4' energy: -27.253
flat angles C4'-P-C4' energy: -26.200
flat angles P-C4'-P energy: -25.270
tors. eta vs tors. theta energy: -46.725
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -535.333955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.333955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.423458 (E_RNA)
where:
Base-Base interactions energy: -390.041
where: short stacking energy: -154.840
Base-Backbone interact. energy: 0.863
local terms energy: -147.245343
where:
bonds (distance) C4'-P energy: -25.121
bonds (distance) P-C4' energy: -26.641
flat angles C4'-P-C4' energy: -32.188
flat angles P-C4'-P energy: -21.584
tors. eta vs tors. theta energy: -41.711
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -519.591156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.591156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.785047 (E_RNA)
where:
Base-Base interactions energy: -380.456
where: short stacking energy: -140.432
Base-Backbone interact. energy: 0.417
local terms energy: -139.746257
where:
bonds (distance) C4'-P energy: -27.921
bonds (distance) P-C4' energy: -27.454
flat angles C4'-P-C4' energy: -28.960
flat angles P-C4'-P energy: -19.494
tors. eta vs tors. theta energy: -35.916
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: 7, replica: 2
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -500.000053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.000053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.240473 (E_RNA)
where:
Base-Base interactions energy: -370.895
where: short stacking energy: -139.406
Base-Backbone interact. energy: 1.166
local terms energy: -130.819790
where:
bonds (distance) C4'-P energy: -25.355
bonds (distance) P-C4' energy: -19.560
flat angles C4'-P-C4' energy: -27.976
flat angles P-C4'-P energy: -24.495
tors. eta vs tors. theta energy: -33.435
Dist. restrs. and SS energy: 0.240 (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: 4
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -517.945174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.945174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.534383 (E_RNA)
where:
Base-Base interactions energy: -381.785
where: short stacking energy: -150.174
Base-Backbone interact. energy: -0.067
local terms energy: -136.682762
where:
bonds (distance) C4'-P energy: -20.598
bonds (distance) P-C4' energy: -25.808
flat angles C4'-P-C4' energy: -27.631
flat angles P-C4'-P energy: -20.840
tors. eta vs tors. theta energy: -41.806
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: 5
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -486.687682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.687682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.965121 (E_RNA)
where:
Base-Base interactions energy: -356.843
where: short stacking energy: -135.812
Base-Backbone interact. energy: -0.325
local terms energy: -131.797595
where:
bonds (distance) C4'-P energy: -27.663
bonds (distance) P-C4' energy: -23.161
flat angles C4'-P-C4' energy: -27.098
flat angles P-C4'-P energy: -20.926
tors. eta vs tors. theta energy: -32.949
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -472.642784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.642784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.642948 (E_RNA)
where:
Base-Base interactions energy: -345.851
where: short stacking energy: -124.554
Base-Backbone interact. energy: -1.116
local terms energy: -126.675197
where:
bonds (distance) C4'-P energy: -21.907
bonds (distance) P-C4' energy: -23.405
flat angles C4'-P-C4' energy: -30.222
flat angles P-C4'-P energy: -18.823
tors. eta vs tors. theta energy: -32.318
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: 7
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -588.215060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.215060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.339929 (E_RNA)
where:
Base-Base interactions energy: -434.020
where: short stacking energy: -175.087
Base-Backbone interact. energy: -0.000
local terms energy: -154.319699
where:
bonds (distance) C4'-P energy: -19.894
bonds (distance) P-C4' energy: -24.980
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -27.037
tors. eta vs tors. theta energy: -50.707
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: 2, replica: 1
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -583.565940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.565940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.684705 (E_RNA)
where:
Base-Base interactions energy: -418.515
where: short stacking energy: -165.254
Base-Backbone interact. energy: -0.371
local terms energy: -164.798196
where:
bonds (distance) C4'-P energy: -24.659
bonds (distance) P-C4' energy: -30.372
flat angles C4'-P-C4' energy: -37.254
flat angles P-C4'-P energy: -23.044
tors. eta vs tors. theta energy: -49.469
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -563.290629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.290629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.687651 (E_RNA)
where:
Base-Base interactions energy: -410.478
where: short stacking energy: -156.306
Base-Backbone interact. energy: -0.157
local terms energy: -153.052002
where:
bonds (distance) C4'-P energy: -28.628
bonds (distance) P-C4' energy: -24.189
flat angles C4'-P-C4' energy: -32.400
flat angles P-C4'-P energy: -20.668
tors. eta vs tors. theta energy: -47.168
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -555.385604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.385604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.572843 (E_RNA)
where:
Base-Base interactions energy: -398.787
where: short stacking energy: -156.285
Base-Backbone interact. energy: -0.493
local terms energy: -156.292561
where:
bonds (distance) C4'-P energy: -23.138
bonds (distance) P-C4' energy: -32.103
flat angles C4'-P-C4' energy: -32.341
flat angles P-C4'-P energy: -21.013
tors. eta vs tors. theta energy: -47.698
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -522.791483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.791483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.861736 (E_RNA)
where:
Base-Base interactions energy: -390.550
where: short stacking energy: -142.692
Base-Backbone interact. energy: 0.824
local terms energy: -134.713191
where:
bonds (distance) C4'-P energy: -25.974
bonds (distance) P-C4' energy: -23.039
flat angles C4'-P-C4' energy: -31.013
flat angles P-C4'-P energy: -19.381
tors. eta vs tors. theta energy: -35.305
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -520.431648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.431648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.917300 (E_RNA)
where:
Base-Base interactions energy: -380.376
where: short stacking energy: -145.146
Base-Backbone interact. energy: 0.245
local terms energy: -140.786597
where:
bonds (distance) C4'-P energy: -26.041
bonds (distance) P-C4' energy: -24.061
flat angles C4'-P-C4' energy: -32.717
flat angles P-C4'-P energy: -24.566
tors. eta vs tors. theta energy: -33.402
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -532.085436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.085436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.541784 (E_RNA)
where:
Base-Base interactions energy: -385.055
where: short stacking energy: -149.239
Base-Backbone interact. energy: -0.140
local terms energy: -147.346670
where:
bonds (distance) C4'-P energy: -25.784
bonds (distance) P-C4' energy: -27.588
flat angles C4'-P-C4' energy: -28.365
flat angles P-C4'-P energy: -19.706
tors. eta vs tors. theta energy: -45.904
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: 2
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -515.457863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.457863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.869680 (E_RNA)
where:
Base-Base interactions energy: -386.170
where: short stacking energy: -139.568
Base-Backbone interact. energy: 0.860
local terms energy: -131.638499
where:
bonds (distance) C4'-P energy: -19.540
bonds (distance) P-C4' energy: -29.653
flat angles C4'-P-C4' energy: -26.804
flat angles P-C4'-P energy: -18.111
tors. eta vs tors. theta energy: -37.531
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -489.317440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.317440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.184276 (E_RNA)
where:
Base-Base interactions energy: -361.946
where: short stacking energy: -137.904
Base-Backbone interact. energy: 0.324
local terms energy: -128.562391
where:
bonds (distance) C4'-P energy: -29.667
bonds (distance) P-C4' energy: -21.883
flat angles C4'-P-C4' energy: -24.372
flat angles P-C4'-P energy: -15.470
tors. eta vs tors. theta energy: -37.171
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -467.551459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.551459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.622191 (E_RNA)
where:
Base-Base interactions energy: -337.784
where: short stacking energy: -125.794
Base-Backbone interact. energy: 2.572
local terms energy: -133.409915
where:
bonds (distance) C4'-P energy: -24.243
bonds (distance) P-C4' energy: -26.502
flat angles C4'-P-C4' energy: -25.733
flat angles P-C4'-P energy: -16.730
tors. eta vs tors. theta energy: -40.201
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: 1, replica: 7
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -584.015802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.015802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.194278 (E_RNA)
where:
Base-Base interactions energy: -427.973
where: short stacking energy: -169.366
Base-Backbone interact. energy: -0.302
local terms energy: -156.105743
where:
bonds (distance) C4'-P energy: -26.940
bonds (distance) P-C4' energy: -24.315
flat angles C4'-P-C4' energy: -32.939
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -50.001
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -587.270104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.270104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.678886 (E_RNA)
where:
Base-Base interactions energy: -424.932
where: short stacking energy: -169.387
Base-Backbone interact. energy: -0.352
local terms energy: -162.445288
where:
bonds (distance) C4'-P energy: -23.489
bonds (distance) P-C4' energy: -31.089
flat angles C4'-P-C4' energy: -34.583
flat angles P-C4'-P energy: -24.013
tors. eta vs tors. theta energy: -49.271
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -572.578325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.578325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.738599 (E_RNA)
where:
Base-Base interactions energy: -409.983
where: short stacking energy: -161.501
Base-Backbone interact. energy: -0.075
local terms energy: -162.680826
where:
bonds (distance) C4'-P energy: -34.078
bonds (distance) P-C4' energy: -25.368
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -26.384
tors. eta vs tors. theta energy: -47.428
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -559.878670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.878670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.031932 (E_RNA)
where:
Base-Base interactions energy: -412.571
where: short stacking energy: -160.114
Base-Backbone interact. energy: -0.343
local terms energy: -147.118146
where:
bonds (distance) C4'-P energy: -21.262
bonds (distance) P-C4' energy: -30.188
flat angles C4'-P-C4' energy: -27.665
flat angles P-C4'-P energy: -17.931
tors. eta vs tors. theta energy: -50.073
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -524.432339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.432339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.648048 (E_RNA)
where:
Base-Base interactions energy: -385.916
where: short stacking energy: -143.512
Base-Backbone interact. energy: 0.422
local terms energy: -139.153617
where:
bonds (distance) C4'-P energy: -22.429
bonds (distance) P-C4' energy: -29.268
flat angles C4'-P-C4' energy: -29.038
flat angles P-C4'-P energy: -20.881
tors. eta vs tors. theta energy: -37.538
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: 4
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -537.958662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.958662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.398125 (E_RNA)
where:
Base-Base interactions energy: -384.733
where: short stacking energy: -142.456
Base-Backbone interact. energy: -0.466
local terms energy: -153.198523
where:
bonds (distance) C4'-P energy: -29.148
bonds (distance) P-C4' energy: -29.138
flat angles C4'-P-C4' energy: -30.717
flat angles P-C4'-P energy: -20.702
tors. eta vs tors. theta energy: -43.493
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -495.866596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.866596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.816265 (E_RNA)
where:
Base-Base interactions energy: -369.026
where: short stacking energy: -141.651
Base-Backbone interact. energy: -0.686
local terms energy: -127.104194
where:
bonds (distance) C4'-P energy: -26.607
bonds (distance) P-C4' energy: -21.497
flat angles C4'-P-C4' energy: -26.631
flat angles P-C4'-P energy: -18.534
tors. eta vs tors. theta energy: -33.835
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: 8, replica: 2
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -490.226311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.226311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.208636 (E_RNA)
where:
Base-Base interactions energy: -353.292
where: short stacking energy: -136.969
Base-Backbone interact. energy: -0.968
local terms energy: -137.709849
where:
bonds (distance) C4'-P energy: -26.424
bonds (distance) P-C4' energy: -27.188
flat angles C4'-P-C4' energy: -30.452
flat angles P-C4'-P energy: -16.731
tors. eta vs tors. theta energy: -36.915
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -476.432183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.432183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.408001 (E_RNA)
where:
Base-Base interactions energy: -348.923
where: short stacking energy: -126.910
Base-Backbone interact. energy: -0.402
local terms energy: -129.083415
where:
bonds (distance) C4'-P energy: -18.687
bonds (distance) P-C4' energy: -22.676
flat angles C4'-P-C4' energy: -31.130
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -35.424
Dist. restrs. and SS energy: 1.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -493.239886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.239886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.707103 (E_RNA)
where:
Base-Base interactions energy: -370.463
where: short stacking energy: -133.093
Base-Backbone interact. energy: 1.965
local terms energy: -125.208981
where:
bonds (distance) C4'-P energy: -21.319
bonds (distance) P-C4' energy: -23.427
flat angles C4'-P-C4' energy: -27.667
flat angles P-C4'-P energy: -19.024
tors. eta vs tors. theta energy: -33.772
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: 1, replica: 1
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -579.540021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.540021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.108405 (E_RNA)
where:
Base-Base interactions energy: -415.059
where: short stacking energy: -162.131
Base-Backbone interact. energy: -0.004
local terms energy: -165.593724
where:
bonds (distance) C4'-P energy: -22.775
bonds (distance) P-C4' energy: -32.760
flat angles C4'-P-C4' energy: -33.344
flat angles P-C4'-P energy: -27.138
tors. eta vs tors. theta energy: -49.577
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -575.582673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.582673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.767431 (E_RNA)
where:
Base-Base interactions energy: -419.022
where: short stacking energy: -167.236
Base-Backbone interact. energy: -0.401
local terms energy: -156.345005
where:
bonds (distance) C4'-P energy: -22.319
bonds (distance) P-C4' energy: -30.526
flat angles C4'-P-C4' energy: -32.658
flat angles P-C4'-P energy: -23.462
tors. eta vs tors. theta energy: -47.381
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: 8
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -567.680988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.680988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.827302 (E_RNA)
where:
Base-Base interactions energy: -409.435
where: short stacking energy: -159.038
Base-Backbone interact. energy: -0.159
local terms energy: -158.233693
where:
bonds (distance) C4'-P energy: -22.038
bonds (distance) P-C4' energy: -33.704
flat angles C4'-P-C4' energy: -29.623
flat angles P-C4'-P energy: -25.272
tors. eta vs tors. theta energy: -47.597
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: 3
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -565.575541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.575541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.033809 (E_RNA)
where:
Base-Base interactions energy: -414.543
where: short stacking energy: -162.304
Base-Backbone interact. energy: -0.016
local terms energy: -151.978301
where:
bonds (distance) C4'-P energy: -18.734
bonds (distance) P-C4' energy: -27.308
flat angles C4'-P-C4' energy: -30.859
flat angles P-C4'-P energy: -24.579
tors. eta vs tors. theta energy: -50.498
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -536.906430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.906430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.193304 (E_RNA)
where:
Base-Base interactions energy: -399.311
where: short stacking energy: -158.287
Base-Backbone interact. energy: -0.064
local terms energy: -137.817846
where:
bonds (distance) C4'-P energy: -24.374
bonds (distance) P-C4' energy: -16.718
flat angles C4'-P-C4' energy: -30.199
flat angles P-C4'-P energy: -18.889
tors. eta vs tors. theta energy: -47.637
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: 6
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -516.551073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.551073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.398127 (E_RNA)
where:
Base-Base interactions energy: -387.298
where: short stacking energy: -143.892
Base-Backbone interact. energy: -1.621
local terms energy: -131.162222
where:
bonds (distance) C4'-P energy: -18.961
bonds (distance) P-C4' energy: -20.842
flat angles C4'-P-C4' energy: -29.032
flat angles P-C4'-P energy: -24.858
tors. eta vs tors. theta energy: -37.469
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.683 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -508.931568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.931568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.368595 (E_RNA)
where:
Base-Base interactions energy: -379.199
where: short stacking energy: -137.292
Base-Backbone interact. energy: 0.375
local terms energy: -130.544978
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -23.500
flat angles C4'-P-C4' energy: -29.614
flat angles P-C4'-P energy: -17.757
tors. eta vs tors. theta energy: -34.227
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: 8, replica: 2
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -482.859110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.859110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.357464 (E_RNA)
where:
Base-Base interactions energy: -354.381
where: short stacking energy: -132.217
Base-Backbone interact. energy: 1.163
local terms energy: -133.139064
where:
bonds (distance) C4'-P energy: -24.177
bonds (distance) P-C4' energy: -22.845
flat angles C4'-P-C4' energy: -27.790
flat angles P-C4'-P energy: -24.159
tors. eta vs tors. theta energy: -34.167
Dist. restrs. and SS energy: 3.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -482.749637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.749637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.769411 (E_RNA)
where:
Base-Base interactions energy: -353.898
where: short stacking energy: -128.727
Base-Backbone interact. energy: 1.479
local terms energy: -132.350101
where:
bonds (distance) C4'-P energy: -31.016
bonds (distance) P-C4' energy: -25.015
flat angles C4'-P-C4' energy: -25.652
flat angles P-C4'-P energy: -15.673
tors. eta vs tors. theta energy: -34.993
Dist. restrs. and SS energy: 2.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -438.804083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.804083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.693347 (E_RNA)
where:
Base-Base interactions energy: -324.518
where: short stacking energy: -121.954
Base-Backbone interact. energy: -0.352
local terms energy: -116.824201
where:
bonds (distance) C4'-P energy: -20.228
bonds (distance) P-C4' energy: -20.028
flat angles C4'-P-C4' energy: -27.106
flat angles P-C4'-P energy: -20.360
tors. eta vs tors. theta energy: -29.102
Dist. restrs. and SS energy: 2.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -577.874718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.874718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.065121 (E_RNA)
where:
Base-Base interactions energy: -420.058
where: short stacking energy: -167.624
Base-Backbone interact. energy: -0.281
local terms energy: -157.726272
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -25.903
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -23.265
tors. eta vs tors. theta energy: -48.025
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: 327
Temperature: 0.950000
Total energy: -577.055945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.055945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.766321 (E_RNA)
where:
Base-Base interactions energy: -416.997
where: short stacking energy: -164.913
Base-Backbone interact. energy: -0.001
local terms energy: -160.768290
where:
bonds (distance) C4'-P energy: -24.763
bonds (distance) P-C4' energy: -29.578
flat angles C4'-P-C4' energy: -33.745
flat angles P-C4'-P energy: -24.012
tors. eta vs tors. theta energy: -48.670
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: 3, replica: 7
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -577.715484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.715484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.024863 (E_RNA)
where:
Base-Base interactions energy: -421.912
where: short stacking energy: -172.526
Base-Backbone interact. energy: -0.041
local terms energy: -156.071788
where:
bonds (distance) C4'-P energy: -26.313
bonds (distance) P-C4' energy: -21.858
flat angles C4'-P-C4' energy: -33.617
flat angles P-C4'-P energy: -22.583
tors. eta vs tors. theta energy: -51.701
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -560.776021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.776021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.055442 (E_RNA)
where:
Base-Base interactions energy: -408.112
where: short stacking energy: -158.443
Base-Backbone interact. energy: -0.006
local terms energy: -152.937999
where:
bonds (distance) C4'-P energy: -23.378
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -28.736
flat angles P-C4'-P energy: -24.430
tors. eta vs tors. theta energy: -48.539
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -552.763228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.763228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.993110 (E_RNA)
where:
Base-Base interactions energy: -413.421
where: short stacking energy: -162.316
Base-Backbone interact. energy: -0.524
local terms energy: -139.777158
where:
bonds (distance) C4'-P energy: -23.537
bonds (distance) P-C4' energy: -19.999
flat angles C4'-P-C4' energy: -29.611
flat angles P-C4'-P energy: -22.032
tors. eta vs tors. theta energy: -44.598
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -515.710249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.710249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.590415 (E_RNA)
where:
Base-Base interactions energy: -384.117
where: short stacking energy: -143.699
Base-Backbone interact. energy: 2.241
local terms energy: -136.048594
where:
bonds (distance) C4'-P energy: -26.905
bonds (distance) P-C4' energy: -28.481
flat angles C4'-P-C4' energy: -28.559
flat angles P-C4'-P energy: -12.571
tors. eta vs tors. theta energy: -39.532
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -496.493491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.493491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.276020 (E_RNA)
where:
Base-Base interactions energy: -368.446
where: short stacking energy: -137.687
Base-Backbone interact. energy: 1.522
local terms energy: -130.352022
where:
bonds (distance) C4'-P energy: -20.342
bonds (distance) P-C4' energy: -29.435
flat angles C4'-P-C4' energy: -26.893
flat angles P-C4'-P energy: -22.976
tors. eta vs tors. theta energy: -30.707
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -499.215193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.215193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.906090 (E_RNA)
where:
Base-Base interactions energy: -375.194
where: short stacking energy: -134.010
Base-Backbone interact. energy: 1.164
local terms energy: -125.875825
where:
bonds (distance) C4'-P energy: -15.013
bonds (distance) P-C4' energy: -24.816
flat angles C4'-P-C4' energy: -25.902
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -36.142
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: 9, replica: 5
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -478.394998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.394998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.681701 (E_RNA)
where:
Base-Base interactions energy: -358.240
where: short stacking energy: -136.716
Base-Backbone interact. energy: 1.438
local terms energy: -122.879476
where:
bonds (distance) C4'-P energy: -28.758
bonds (distance) P-C4' energy: -24.509
flat angles C4'-P-C4' energy: -24.173
flat angles P-C4'-P energy: -13.466
tors. eta vs tors. theta energy: -31.974
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -463.475189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.475189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.454170 (E_RNA)
where:
Base-Base interactions energy: -338.767
where: short stacking energy: -130.210
Base-Backbone interact. energy: 10.429
local terms energy: -138.115768
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -26.575
flat angles C4'-P-C4' energy: -32.299
flat angles P-C4'-P energy: -19.127
tors. eta vs tors. theta energy: -33.592
Dist. restrs. and SS energy: 2.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -583.622932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.622932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.724255 (E_RNA)
where:
Base-Base interactions energy: -422.466
where: short stacking energy: -169.167
Base-Backbone interact. energy: -0.588
local terms energy: -160.670303
where:
bonds (distance) C4'-P energy: -27.497
bonds (distance) P-C4' energy: -26.468
flat angles C4'-P-C4' energy: -34.474
flat angles P-C4'-P energy: -24.330
tors. eta vs tors. theta energy: -47.902
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: 328
Temperature: 0.950000
Total energy: -572.706387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.706387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.893231 (E_RNA)
where:
Base-Base interactions energy: -418.461
where: short stacking energy: -162.221
Base-Backbone interact. energy: -0.042
local terms energy: -154.389869
where:
bonds (distance) C4'-P energy: -26.302
bonds (distance) P-C4' energy: -21.464
flat angles C4'-P-C4' energy: -32.590
flat angles P-C4'-P energy: -25.308
tors. eta vs tors. theta energy: -48.726
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -575.073968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.073968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.489166 (E_RNA)
where:
Base-Base interactions energy: -413.017
where: short stacking energy: -165.153
Base-Backbone interact. energy: -0.763
local terms energy: -161.709899
where:
bonds (distance) C4'-P energy: -26.329
bonds (distance) P-C4' energy: -32.873
flat angles C4'-P-C4' energy: -31.839
flat angles P-C4'-P energy: -20.750
tors. eta vs tors. theta energy: -49.918
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: 4, replica: 7
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -564.541059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.541059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.113449 (E_RNA)
where:
Base-Base interactions energy: -408.046
where: short stacking energy: -153.678
Base-Backbone interact. energy: -0.000
local terms energy: -157.067271
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -28.539
flat angles C4'-P-C4' energy: -29.102
flat angles P-C4'-P energy: -19.809
tors. eta vs tors. theta energy: -51.403
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: 4
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -543.396674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.396674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.724528 (E_RNA)
where:
Base-Base interactions energy: -397.684
where: short stacking energy: -154.593
Base-Backbone interact. energy: -0.004
local terms energy: -147.445582
where:
bonds (distance) C4'-P energy: -25.453
bonds (distance) P-C4' energy: -24.642
flat angles C4'-P-C4' energy: -28.907
flat angles P-C4'-P energy: -24.869
tors. eta vs tors. theta energy: -43.575
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -516.286408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.286408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.416770 (E_RNA)
where:
Base-Base interactions energy: -392.751
where: short stacking energy: -155.338
Base-Backbone interact. energy: -1.428
local terms energy: -122.315963
where:
bonds (distance) C4'-P energy: -15.255
bonds (distance) P-C4' energy: -23.830
flat angles C4'-P-C4' energy: -24.481
flat angles P-C4'-P energy: -20.012
tors. eta vs tors. theta energy: -38.738
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -509.277299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.277299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.855899 (E_RNA)
where:
Base-Base interactions energy: -376.951
where: short stacking energy: -141.150
Base-Backbone interact. energy: 1.881
local terms energy: -134.786129
where:
bonds (distance) C4'-P energy: -24.034
bonds (distance) P-C4' energy: -29.222
flat angles C4'-P-C4' energy: -24.204
flat angles P-C4'-P energy: -20.314
tors. eta vs tors. theta energy: -37.012
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -491.712492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.712492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.609751 (E_RNA)
where:
Base-Base interactions energy: -366.915
where: short stacking energy: -136.996
Base-Backbone interact. energy: -0.490
local terms energy: -126.880179
where:
bonds (distance) C4'-P energy: -21.594
bonds (distance) P-C4' energy: -26.059
flat angles C4'-P-C4' energy: -27.303
flat angles P-C4'-P energy: -19.213
tors. eta vs tors. theta energy: -32.711
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -474.161812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.161812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.385475 (E_RNA)
where:
Base-Base interactions energy: -345.174
where: short stacking energy: -132.440
Base-Backbone interact. energy: -0.424
local terms energy: -129.787441
where:
bonds (distance) C4'-P energy: -24.178
bonds (distance) P-C4' energy: -23.336
flat angles C4'-P-C4' energy: -29.466
flat angles P-C4'-P energy: -18.284
tors. eta vs tors. theta energy: -34.523
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -465.822522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.822522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.994009 (E_RNA)
where:
Base-Base interactions energy: -346.739
where: short stacking energy: -127.495
Base-Backbone interact. energy: 2.626
local terms energy: -123.881292
where:
bonds (distance) C4'-P energy: -26.057
bonds (distance) P-C4' energy: -19.382
flat angles C4'-P-C4' energy: -26.602
flat angles P-C4'-P energy: -19.396
tors. eta vs tors. theta energy: -32.443
Dist. restrs. and SS energy: 2.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -584.131104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.131104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.272499 (E_RNA)
where:
Base-Base interactions energy: -420.762
where: short stacking energy: -167.925
Base-Backbone interact. energy: -0.003
local terms energy: -163.508223
where:
bonds (distance) C4'-P energy: -27.767
bonds (distance) P-C4' energy: -31.228
flat angles C4'-P-C4' energy: -33.575
flat angles P-C4'-P energy: -21.578
tors. eta vs tors. theta energy: -49.360
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: 329
Temperature: 0.950000
Total energy: -591.425070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.425070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.471041 (E_RNA)
where:
Base-Base interactions energy: -419.828
where: short stacking energy: -163.244
Base-Backbone interact. energy: -0.002
local terms energy: -172.172510
where:
bonds (distance) C4'-P energy: -28.797
bonds (distance) P-C4' energy: -32.027
flat angles C4'-P-C4' energy: -36.229
flat angles P-C4'-P energy: -25.750
tors. eta vs tors. theta energy: -49.370
Dist. restrs. and SS energy: 0.046 (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: 8
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -564.737469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.737469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.912960 (E_RNA)
where:
Base-Base interactions energy: -412.127
where: short stacking energy: -161.282
Base-Backbone interact. energy: -0.405
local terms energy: -152.381247
where:
bonds (distance) C4'-P energy: -22.157
bonds (distance) P-C4' energy: -25.922
flat angles C4'-P-C4' energy: -30.568
flat angles P-C4'-P energy: -27.853
tors. eta vs tors. theta energy: -45.881
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: 7
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -561.897731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.897731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.183134 (E_RNA)
where:
Base-Base interactions energy: -413.287
where: short stacking energy: -161.313
Base-Backbone interact. energy: -0.284
local terms energy: -148.611711
where:
bonds (distance) C4'-P energy: -22.650
bonds (distance) P-C4' energy: -25.516
flat angles C4'-P-C4' energy: -29.946
flat angles P-C4'-P energy: -23.019
tors. eta vs tors. theta energy: -47.482
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: 329
Temperature: 1.100000
Total energy: -549.447357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.447357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.735888 (E_RNA)
where:
Base-Base interactions energy: -404.076
where: short stacking energy: -156.537
Base-Backbone interact. energy: -0.090
local terms energy: -145.569952
where:
bonds (distance) C4'-P energy: -23.581
bonds (distance) P-C4' energy: -25.466
flat angles C4'-P-C4' energy: -28.854
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -44.290
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -522.305894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.305894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.883830 (E_RNA)
where:
Base-Base interactions energy: -385.432
where: short stacking energy: -147.453
Base-Backbone interact. energy: -0.324
local terms energy: -137.127762
where:
bonds (distance) C4'-P energy: -24.880
bonds (distance) P-C4' energy: -28.258
flat angles C4'-P-C4' energy: -28.550
flat angles P-C4'-P energy: -20.685
tors. eta vs tors. theta energy: -34.754
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -516.029292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.029292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.834978 (E_RNA)
where:
Base-Base interactions energy: -388.007
where: short stacking energy: -144.075
Base-Backbone interact. energy: 1.526
local terms energy: -130.363805
where:
bonds (distance) C4'-P energy: -19.204
bonds (distance) P-C4' energy: -19.200
flat angles C4'-P-C4' energy: -27.588
flat angles P-C4'-P energy: -23.489
tors. eta vs tors. theta energy: -40.883
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -502.012520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.012520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.506919 (E_RNA)
where:
Base-Base interactions energy: -367.844
where: short stacking energy: -144.903
Base-Backbone interact. energy: 2.495
local terms energy: -137.398809
where:
bonds (distance) C4'-P energy: -22.197
bonds (distance) P-C4' energy: -25.367
flat angles C4'-P-C4' energy: -31.518
flat angles P-C4'-P energy: -21.500
tors. eta vs tors. theta energy: -36.817
Dist. restrs. and SS energy: 0.494 (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: 5
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -475.095295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.095295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.948333 (E_RNA)
where:
Base-Base interactions energy: -366.938
where: short stacking energy: -141.708
Base-Backbone interact. energy: 3.456
local terms energy: -113.466605
where:
bonds (distance) C4'-P energy: -12.766
bonds (distance) P-C4' energy: -19.246
flat angles C4'-P-C4' energy: -27.366
flat angles P-C4'-P energy: -18.028
tors. eta vs tors. theta energy: -36.061
Dist. restrs. and SS energy: 1.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -467.736658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.736658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.758196 (E_RNA)
where:
Base-Base interactions energy: -363.265
where: short stacking energy: -132.103
Base-Backbone interact. energy: 0.542
local terms energy: -106.035567
where:
bonds (distance) C4'-P energy: -17.140
bonds (distance) P-C4' energy: -22.289
flat angles C4'-P-C4' energy: -24.350
flat angles P-C4'-P energy: -11.501
tors. eta vs tors. theta energy: -30.756
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -586.360353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.360353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.626636 (E_RNA)
where:
Base-Base interactions energy: -417.101
where: short stacking energy: -168.207
Base-Backbone interact. energy: -0.002
local terms energy: -169.523319
where:
bonds (distance) C4'-P energy: -29.907
bonds (distance) P-C4' energy: -30.583
flat angles C4'-P-C4' energy: -34.782
flat angles P-C4'-P energy: -24.805
tors. eta vs tors. theta energy: -49.447
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -577.667863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.667863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.975111 (E_RNA)
where:
Base-Base interactions energy: -421.178
where: short stacking energy: -167.118
Base-Backbone interact. energy: -0.005
local terms energy: -156.791617
where:
bonds (distance) C4'-P energy: -22.702
bonds (distance) P-C4' energy: -26.913
flat angles C4'-P-C4' energy: -30.611
flat angles P-C4'-P energy: -24.770
tors. eta vs tors. theta energy: -51.795
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -565.818811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.818811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.128377 (E_RNA)
where:
Base-Base interactions energy: -407.685
where: short stacking energy: -160.057
Base-Backbone interact. energy: -0.001
local terms energy: -158.570405
where:
bonds (distance) C4'-P energy: -26.914
bonds (distance) P-C4' energy: -27.764
flat angles C4'-P-C4' energy: -34.666
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -46.343
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -562.127484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.127484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.670600 (E_RNA)
where:
Base-Base interactions energy: -412.377
where: short stacking energy: -157.802
Base-Backbone interact. energy: -0.125
local terms energy: -150.167927
where:
bonds (distance) C4'-P energy: -26.530
bonds (distance) P-C4' energy: -26.623
flat angles C4'-P-C4' energy: -31.603
flat angles P-C4'-P energy: -19.964
tors. eta vs tors. theta energy: -45.449
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: 4
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -534.153230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.153230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.983278 (E_RNA)
where:
Base-Base interactions energy: -387.372
where: short stacking energy: -151.694
Base-Backbone interact. energy: -0.110
local terms energy: -148.501473
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -23.054
flat angles C4'-P-C4' energy: -31.934
flat angles P-C4'-P energy: -22.967
tors. eta vs tors. theta energy: -43.992
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -510.333006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.333006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.779518 (E_RNA)
where:
Base-Base interactions energy: -379.261
where: short stacking energy: -139.670
Base-Backbone interact. energy: -1.113
local terms energy: -130.405452
where:
bonds (distance) C4'-P energy: -23.047
bonds (distance) P-C4' energy: -21.060
flat angles C4'-P-C4' energy: -32.424
flat angles P-C4'-P energy: -19.136
tors. eta vs tors. theta energy: -34.739
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: 2
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -514.517206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.517206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.927586 (E_RNA)
where:
Base-Base interactions energy: -371.008
where: short stacking energy: -138.902
Base-Backbone interact. energy: 1.204
local terms energy: -146.131916
where:
bonds (distance) C4'-P energy: -20.007
bonds (distance) P-C4' energy: -27.765
flat angles C4'-P-C4' energy: -34.703
flat angles P-C4'-P energy: -24.458
tors. eta vs tors. theta energy: -39.198
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -493.103547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.103547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.978613 (E_RNA)
where:
Base-Base interactions energy: -366.252
where: short stacking energy: -137.205
Base-Backbone interact. energy: -1.050
local terms energy: -126.677339
where:
bonds (distance) C4'-P energy: -15.016
bonds (distance) P-C4' energy: -23.476
flat angles C4'-P-C4' energy: -32.216
flat angles P-C4'-P energy: -15.664
tors. eta vs tors. theta energy: -40.306
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: 9
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -476.076871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.076871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.894696 (E_RNA)
where:
Base-Base interactions energy: -360.204
where: short stacking energy: -136.909
Base-Backbone interact. energy: -1.203
local terms energy: -115.487854
where:
bonds (distance) C4'-P energy: -14.745
bonds (distance) P-C4' energy: -26.005
flat angles C4'-P-C4' energy: -25.760
flat angles P-C4'-P energy: -15.001
tors. eta vs tors. theta energy: -33.976
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -463.316480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.316480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.249359 (E_RNA)
where:
Base-Base interactions energy: -346.553
where: short stacking energy: -126.313
Base-Backbone interact. energy: -1.335
local terms energy: -122.361538
where:
bonds (distance) C4'-P energy: -18.079
bonds (distance) P-C4' energy: -26.311
flat angles C4'-P-C4' energy: -26.772
flat angles P-C4'-P energy: -20.757
tors. eta vs tors. theta energy: -30.443
Dist. restrs. and SS energy: 6.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -590.953302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.953302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.049963 (E_RNA)
where:
Base-Base interactions energy: -424.755
where: short stacking energy: -166.136
Base-Backbone interact. energy: -0.238
local terms energy: -166.057102
where:
bonds (distance) C4'-P energy: -27.324
bonds (distance) P-C4' energy: -26.585
flat angles C4'-P-C4' energy: -35.566
flat angles P-C4'-P energy: -27.484
tors. eta vs tors. theta energy: -49.099
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: 331
Temperature: 0.950000
Total energy: -584.481705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.481705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.518907 (E_RNA)
where:
Base-Base interactions energy: -418.777
where: short stacking energy: -167.286
Base-Backbone interact. energy: -0.002
local terms energy: -165.740071
where:
bonds (distance) C4'-P energy: -25.357
bonds (distance) P-C4' energy: -31.783
flat angles C4'-P-C4' energy: -36.008
flat angles P-C4'-P energy: -21.995
tors. eta vs tors. theta energy: -50.596
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: 7
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -571.906269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.906269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.029528 (E_RNA)
where:
Base-Base interactions energy: -416.074
where: short stacking energy: -167.901
Base-Backbone interact. energy: -0.122
local terms energy: -156.294455
where:
bonds (distance) C4'-P energy: -25.092
bonds (distance) P-C4' energy: -28.271
flat angles C4'-P-C4' energy: -30.114
flat angles P-C4'-P energy: -24.246
tors. eta vs tors. theta energy: -48.572
Dist. restrs. and SS energy: 0.123 (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: 4
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -548.749434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.749434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.155226 (E_RNA)
where:
Base-Base interactions energy: -398.626
where: short stacking energy: -155.118
Base-Backbone interact. energy: -0.157
local terms energy: -150.433873
where:
bonds (distance) C4'-P energy: -25.676
bonds (distance) P-C4' energy: -24.159
flat angles C4'-P-C4' energy: -30.667
flat angles P-C4'-P energy: -24.919
tors. eta vs tors. theta energy: -45.014
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -555.689055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.689055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.912948 (E_RNA)
where:
Base-Base interactions energy: -406.561
where: short stacking energy: -160.994
Base-Backbone interact. energy: -0.214
local terms energy: -149.137655
where:
bonds (distance) C4'-P energy: -24.120
bonds (distance) P-C4' energy: -25.437
flat angles C4'-P-C4' energy: -27.109
flat angles P-C4'-P energy: -23.843
tors. eta vs tors. theta energy: -48.628
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -512.288632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.288632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.715706 (E_RNA)
where:
Base-Base interactions energy: -379.289
where: short stacking energy: -138.810
Base-Backbone interact. energy: -0.906
local terms energy: -133.232877
where:
bonds (distance) C4'-P energy: -20.807
bonds (distance) P-C4' energy: -25.450
flat angles C4'-P-C4' energy: -28.576
flat angles P-C4'-P energy: -19.200
tors. eta vs tors. theta energy: -39.201
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -500.837618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.837618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.587565 (E_RNA)
where:
Base-Base interactions energy: -370.410
where: short stacking energy: -145.704
Base-Backbone interact. energy: -1.454
local terms energy: -132.722706
where:
bonds (distance) C4'-P energy: -25.366
bonds (distance) P-C4' energy: -20.126
flat angles C4'-P-C4' energy: -30.388
flat angles P-C4'-P energy: -19.000
tors. eta vs tors. theta energy: -37.843
Dist. restrs. and SS energy: 3.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -488.678941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.678941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.482040 (E_RNA)
where:
Base-Base interactions energy: -364.063
where: short stacking energy: -145.964
Base-Backbone interact. energy: 0.578
local terms energy: -126.996250
where:
bonds (distance) C4'-P energy: -25.492
bonds (distance) P-C4' energy: -20.479
flat angles C4'-P-C4' energy: -26.614
flat angles P-C4'-P energy: -15.843
tors. eta vs tors. theta energy: -38.568
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -477.743109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.743109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.600645 (E_RNA)
where:
Base-Base interactions energy: -350.973
where: short stacking energy: -132.105
Base-Backbone interact. energy: -1.411
local terms energy: -126.217474
where:
bonds (distance) C4'-P energy: -25.519
bonds (distance) P-C4' energy: -20.269
flat angles C4'-P-C4' energy: -26.573
flat angles P-C4'-P energy: -18.754
tors. eta vs tors. theta energy: -35.102
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -461.417474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.417474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.233167 (E_RNA)
where:
Base-Base interactions energy: -329.566
where: short stacking energy: -123.960
Base-Backbone interact. energy: -0.672
local terms energy: -133.995174
where:
bonds (distance) C4'-P energy: -22.447
bonds (distance) P-C4' energy: -26.210
flat angles C4'-P-C4' energy: -29.080
flat angles P-C4'-P energy: -22.374
tors. eta vs tors. theta energy: -33.884
Dist. restrs. and SS energy: 2.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -587.930580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.930580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.318437 (E_RNA)
where:
Base-Base interactions energy: -427.681
where: short stacking energy: -172.133
Base-Backbone interact. energy: -0.002
local terms energy: -160.635588
where:
bonds (distance) C4'-P energy: -22.157
bonds (distance) P-C4' energy: -30.307
flat angles C4'-P-C4' energy: -29.474
flat angles P-C4'-P energy: -27.448
tors. eta vs tors. theta energy: -51.249
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -570.554693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.554693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.225915 (E_RNA)
where:
Base-Base interactions energy: -408.370
where: short stacking energy: -161.022
Base-Backbone interact. energy: -0.001
local terms energy: -162.855361
where:
bonds (distance) C4'-P energy: -27.302
bonds (distance) P-C4' energy: -27.097
flat angles C4'-P-C4' energy: -34.333
flat angles P-C4'-P energy: -26.599
tors. eta vs tors. theta energy: -47.524
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: 3, replica: 7
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -568.675253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.675253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.950650 (E_RNA)
where:
Base-Base interactions energy: -405.545
where: short stacking energy: -160.230
Base-Backbone interact. energy: -0.001
local terms energy: -165.384182
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -34.028
flat angles C4'-P-C4' energy: -33.141
flat angles P-C4'-P energy: -25.286
tors. eta vs tors. theta energy: -46.972
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -544.096842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.096842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.456460 (E_RNA)
where:
Base-Base interactions energy: -398.573
where: short stacking energy: -151.325
Base-Backbone interact. energy: -0.005
local terms energy: -147.426601
where:
bonds (distance) C4'-P energy: -24.733
bonds (distance) P-C4' energy: -25.529
flat angles C4'-P-C4' energy: -27.332
flat angles P-C4'-P energy: -23.711
tors. eta vs tors. theta energy: -46.122
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -524.495892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.495892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.040285 (E_RNA)
where:
Base-Base interactions energy: -382.199
where: short stacking energy: -147.449
Base-Backbone interact. energy: -0.365
local terms energy: -143.919405
where:
bonds (distance) C4'-P energy: -21.718
bonds (distance) P-C4' energy: -29.388
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -19.242
tors. eta vs tors. theta energy: -41.614
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -545.480127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.480127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.816237 (E_RNA)
where:
Base-Base interactions energy: -390.453
where: short stacking energy: -149.296
Base-Backbone interact. energy: -0.245
local terms energy: -155.118003
where:
bonds (distance) C4'-P energy: -22.843
bonds (distance) P-C4' energy: -30.988
flat angles C4'-P-C4' energy: -31.284
flat angles P-C4'-P energy: -22.335
tors. eta vs tors. theta energy: -47.668
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: 7, replica: 10
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -506.259167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.259167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.610935 (E_RNA)
where:
Base-Base interactions energy: -374.943
where: short stacking energy: -138.630
Base-Backbone interact. energy: 0.371
local terms energy: -132.038877
where:
bonds (distance) C4'-P energy: -26.706
bonds (distance) P-C4' energy: -24.188
flat angles C4'-P-C4' energy: -26.027
flat angles P-C4'-P energy: -19.697
tors. eta vs tors. theta energy: -35.420
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: 6
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -500.556879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.556879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.281065 (E_RNA)
where:
Base-Base interactions energy: -374.035
where: short stacking energy: -137.238
Base-Backbone interact. energy: 1.992
local terms energy: -129.238079
where:
bonds (distance) C4'-P energy: -28.332
bonds (distance) P-C4' energy: -19.817
flat angles C4'-P-C4' energy: -24.060
flat angles P-C4'-P energy: -20.287
tors. eta vs tors. theta energy: -36.741
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: 9, replica: 5
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -464.198160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.198160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.402256 (E_RNA)
where:
Base-Base interactions energy: -339.776
where: short stacking energy: -123.572
Base-Backbone interact. energy: 3.917
local terms energy: -129.543316
where:
bonds (distance) C4'-P energy: -24.699
bonds (distance) P-C4' energy: -24.493
flat angles C4'-P-C4' energy: -27.807
flat angles P-C4'-P energy: -19.543
tors. eta vs tors. theta energy: -33.002
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -468.244733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.244733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.170632 (E_RNA)
where:
Base-Base interactions energy: -343.349
where: short stacking energy: -126.945
Base-Backbone interact. energy: 2.444
local terms energy: -129.266075
where:
bonds (distance) C4'-P energy: -21.258
bonds (distance) P-C4' energy: -28.050
flat angles C4'-P-C4' energy: -28.512
flat angles P-C4'-P energy: -16.640
tors. eta vs tors. theta energy: -34.805
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -594.566873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.566873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.730241 (E_RNA)
where:
Base-Base interactions energy: -423.495
where: short stacking energy: -168.677
Base-Backbone interact. energy: -0.645
local terms energy: -170.590824
where:
bonds (distance) C4'-P energy: -26.787
bonds (distance) P-C4' energy: -34.320
flat angles C4'-P-C4' energy: -35.575
flat angles P-C4'-P energy: -22.226
tors. eta vs tors. theta energy: -51.684
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: 7
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -572.473288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.473288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.137934 (E_RNA)
where:
Base-Base interactions energy: -419.665
where: short stacking energy: -165.382
Base-Backbone interact. energy: -0.007
local terms energy: -153.466102
where:
bonds (distance) C4'-P energy: -23.605
bonds (distance) P-C4' energy: -22.681
flat angles C4'-P-C4' energy: -31.871
flat angles P-C4'-P energy: -27.349
tors. eta vs tors. theta energy: -47.959
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: 3, replica: 3
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -564.192656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.192656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.455785 (E_RNA)
where:
Base-Base interactions energy: -410.494
where: short stacking energy: -164.070
Base-Backbone interact. energy: -0.466
local terms energy: -153.496293
where:
bonds (distance) C4'-P energy: -21.139
bonds (distance) P-C4' energy: -32.545
flat angles C4'-P-C4' energy: -27.728
flat angles P-C4'-P energy: -24.504
tors. eta vs tors. theta energy: -47.580
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: 4
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -561.154542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.154542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.902555 (E_RNA)
where:
Base-Base interactions energy: -409.191
where: short stacking energy: -163.083
Base-Backbone interact. energy: 0.272
local terms energy: -152.983595
where:
bonds (distance) C4'-P energy: -24.902
bonds (distance) P-C4' energy: -28.989
flat angles C4'-P-C4' energy: -27.499
flat angles P-C4'-P energy: -23.891
tors. eta vs tors. theta energy: -47.702
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -516.509377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.509377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.628487 (E_RNA)
where:
Base-Base interactions energy: -382.925
where: short stacking energy: -140.550
Base-Backbone interact. energy: -0.369
local terms energy: -133.333652
where:
bonds (distance) C4'-P energy: -19.926
bonds (distance) P-C4' energy: -27.588
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -22.112
tors. eta vs tors. theta energy: -33.004
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: 6, replica: 10
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -514.201744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.201744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.243444 (E_RNA)
where:
Base-Base interactions energy: -387.283
where: short stacking energy: -139.151
Base-Backbone interact. energy: 0.348
local terms energy: -128.308858
where:
bonds (distance) C4'-P energy: -15.905
bonds (distance) P-C4' energy: -23.251
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -23.670
tors. eta vs tors. theta energy: -33.764
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -542.127417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.127417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.249265 (E_RNA)
where:
Base-Base interactions energy: -394.427
where: short stacking energy: -156.423
Base-Backbone interact. energy: -0.002
local terms energy: -147.849004
where:
bonds (distance) C4'-P energy: -24.683
bonds (distance) P-C4' energy: -21.660
flat angles C4'-P-C4' energy: -29.556
flat angles P-C4'-P energy: -24.451
tors. eta vs tors. theta energy: -47.499
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -482.162968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.162968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.097403 (E_RNA)
where:
Base-Base interactions energy: -349.073
where: short stacking energy: -134.074
Base-Backbone interact. energy: 0.491
local terms energy: -138.514687
where:
bonds (distance) C4'-P energy: -26.703
bonds (distance) P-C4' energy: -20.151
flat angles C4'-P-C4' energy: -32.765
flat angles P-C4'-P energy: -21.234
tors. eta vs tors. theta energy: -37.662
Dist. restrs. and SS energy: 4.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -491.599805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.599805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.917219 (E_RNA)
where:
Base-Base interactions energy: -347.732
where: short stacking energy: -141.846
Base-Backbone interact. energy: -0.619
local terms energy: -145.703253
where:
bonds (distance) C4'-P energy: -25.869
bonds (distance) P-C4' energy: -26.235
flat angles C4'-P-C4' energy: -30.377
flat angles P-C4'-P energy: -21.793
tors. eta vs tors. theta energy: -41.430
Dist. restrs. and SS energy: 2.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -470.868345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.868345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.883220 (E_RNA)
where:
Base-Base interactions energy: -354.311
where: short stacking energy: -135.026
Base-Backbone interact. energy: -0.460
local terms energy: -117.111629
where:
bonds (distance) C4'-P energy: -15.115
bonds (distance) P-C4' energy: -22.826
flat angles C4'-P-C4' energy: -28.729
flat angles P-C4'-P energy: -16.125
tors. eta vs tors. theta energy: -34.317
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -591.866418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.866418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.026584 (E_RNA)
where:
Base-Base interactions energy: -427.834
where: short stacking energy: -169.288
Base-Backbone interact. energy: -0.587
local terms energy: -163.678559
where:
bonds (distance) C4'-P energy: -28.138
bonds (distance) P-C4' energy: -24.568
flat angles C4'-P-C4' energy: -33.650
flat angles P-C4'-P energy: -26.583
tors. eta vs tors. theta energy: -50.740
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -574.384999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.384999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.879724 (E_RNA)
where:
Base-Base interactions energy: -413.897
where: short stacking energy: -165.666
Base-Backbone interact. energy: -0.000
local terms energy: -160.982005
where:
bonds (distance) C4'-P energy: -30.089
bonds (distance) P-C4' energy: -30.383
flat angles C4'-P-C4' energy: -27.541
flat angles P-C4'-P energy: -24.397
tors. eta vs tors. theta energy: -48.573
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -564.625466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.625466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.952507 (E_RNA)
where:
Base-Base interactions energy: -401.544
where: short stacking energy: -151.614
Base-Backbone interact. energy: -0.197
local terms energy: -163.825244
where:
bonds (distance) C4'-P energy: -30.628
bonds (distance) P-C4' energy: -27.494
flat angles C4'-P-C4' energy: -31.926
flat angles P-C4'-P energy: -26.635
tors. eta vs tors. theta energy: -47.142
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -553.531591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.531591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.057379 (E_RNA)
where:
Base-Base interactions energy: -398.978
where: short stacking energy: -154.738
Base-Backbone interact. energy: -0.005
local terms energy: -155.074329
where:
bonds (distance) C4'-P energy: -29.335
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -31.440
flat angles P-C4'-P energy: -22.542
tors. eta vs tors. theta energy: -42.140
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: 10
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -525.938238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.938238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.571999 (E_RNA)
where:
Base-Base interactions energy: -390.058
where: short stacking energy: -148.712
Base-Backbone interact. energy: -0.636
local terms energy: -135.877441
where:
bonds (distance) C4'-P energy: -22.877
bonds (distance) P-C4' energy: -27.047
flat angles C4'-P-C4' energy: -30.581
flat angles P-C4'-P energy: -17.077
tors. eta vs tors. theta energy: -38.296
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -496.218448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.218448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.002115 (E_RNA)
where:
Base-Base interactions energy: -362.410
where: short stacking energy: -135.038
Base-Backbone interact. energy: -0.828
local terms energy: -134.398002
where:
bonds (distance) C4'-P energy: -27.993
bonds (distance) P-C4' energy: -26.998
flat angles C4'-P-C4' energy: -25.506
flat angles P-C4'-P energy: -18.497
tors. eta vs tors. theta energy: -35.404
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -531.478168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.478168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.132707 (E_RNA)
where:
Base-Base interactions energy: -388.395
where: short stacking energy: -148.249
Base-Backbone interact. energy: -0.049
local terms energy: -143.688701
where:
bonds (distance) C4'-P energy: -22.798
bonds (distance) P-C4' energy: -25.032
flat angles C4'-P-C4' energy: -26.778
flat angles P-C4'-P energy: -24.550
tors. eta vs tors. theta energy: -44.531
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -493.046919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.046919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.698834 (E_RNA)
where:
Base-Base interactions energy: -361.352
where: short stacking energy: -135.870
Base-Backbone interact. energy: -0.364
local terms energy: -131.982041
where:
bonds (distance) C4'-P energy: -19.313
bonds (distance) P-C4' energy: -31.514
flat angles C4'-P-C4' energy: -26.016
flat angles P-C4'-P energy: -19.529
tors. eta vs tors. theta energy: -35.610
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -482.352430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.352430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.406720 (E_RNA)
where:
Base-Base interactions energy: -343.165
where: short stacking energy: -127.362
Base-Backbone interact. energy: 0.110
local terms energy: -141.990324
where:
bonds (distance) C4'-P energy: -24.780
bonds (distance) P-C4' energy: -26.305
flat angles C4'-P-C4' energy: -32.729
flat angles P-C4'-P energy: -21.986
tors. eta vs tors. theta energy: -36.190
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -471.923460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.923460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.392965 (E_RNA)
where:
Base-Base interactions energy: -348.592
where: short stacking energy: -124.795
Base-Backbone interact. energy: 0.656
local terms energy: -126.457239
where:
bonds (distance) C4'-P energy: -26.750
bonds (distance) P-C4' energy: -22.264
flat angles C4'-P-C4' energy: -29.096
flat angles P-C4'-P energy: -15.926
tors. eta vs tors. theta energy: -32.422
Dist. restrs. and SS energy: 2.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -594.597292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.597292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.775591 (E_RNA)
where:
Base-Base interactions energy: -428.524
where: short stacking energy: -174.500
Base-Backbone interact. energy: -0.005
local terms energy: -166.247404
where:
bonds (distance) C4'-P energy: -25.523
bonds (distance) P-C4' energy: -30.224
flat angles C4'-P-C4' energy: -35.123
flat angles P-C4'-P energy: -26.294
tors. eta vs tors. theta energy: -49.083
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: 7
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -575.031860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.031860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.637687 (E_RNA)
where:
Base-Base interactions energy: -412.112
where: short stacking energy: -165.919
Base-Backbone interact. energy: -0.175
local terms energy: -163.350363
where:
bonds (distance) C4'-P energy: -27.423
bonds (distance) P-C4' energy: -32.796
flat angles C4'-P-C4' energy: -32.585
flat angles P-C4'-P energy: -21.869
tors. eta vs tors. theta energy: -48.678
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -567.452757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.452757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.740788 (E_RNA)
where:
Base-Base interactions energy: -415.449
where: short stacking energy: -164.218
Base-Backbone interact. energy: -0.212
local terms energy: -152.080119
where:
bonds (distance) C4'-P energy: -26.032
bonds (distance) P-C4' energy: -25.154
flat angles C4'-P-C4' energy: -28.772
flat angles P-C4'-P energy: -23.196
tors. eta vs tors. theta energy: -48.926
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -565.366332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.366332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.625386 (E_RNA)
where:
Base-Base interactions energy: -410.802
where: short stacking energy: -162.152
Base-Backbone interact. energy: -0.075
local terms energy: -154.747956
where:
bonds (distance) C4'-P energy: -29.391
bonds (distance) P-C4' energy: -22.740
flat angles C4'-P-C4' energy: -31.166
flat angles P-C4'-P energy: -20.794
tors. eta vs tors. theta energy: -50.658
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -517.657157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.657157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.718217 (E_RNA)
where:
Base-Base interactions energy: -377.152
where: short stacking energy: -154.301
Base-Backbone interact. energy: -1.139
local terms energy: -140.426648
where:
bonds (distance) C4'-P energy: -23.547
bonds (distance) P-C4' energy: -25.870
flat angles C4'-P-C4' energy: -31.270
flat angles P-C4'-P energy: -21.571
tors. eta vs tors. theta energy: -38.168
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -536.524308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.524308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.860505 (E_RNA)
where:
Base-Base interactions energy: -398.922
where: short stacking energy: -153.951
Base-Backbone interact. energy: -0.005
local terms energy: -137.933509
where:
bonds (distance) C4'-P energy: -20.150
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -27.935
flat angles P-C4'-P energy: -16.736
tors. eta vs tors. theta energy: -43.759
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: 7, replica: 2
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -499.417413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.417413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.862187 (E_RNA)
where:
Base-Base interactions energy: -369.247
where: short stacking energy: -134.301
Base-Backbone interact. energy: 0.416
local terms energy: -132.193280
where:
bonds (distance) C4'-P energy: -20.021
bonds (distance) P-C4' energy: -19.442
flat angles C4'-P-C4' energy: -28.531
flat angles P-C4'-P energy: -23.234
tors. eta vs tors. theta energy: -40.965
Dist. restrs. and SS energy: 1.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -484.461854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.461854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.317585 (E_RNA)
where:
Base-Base interactions energy: -350.116
where: short stacking energy: -131.594
Base-Backbone interact. energy: -0.041
local terms energy: -135.161348
where:
bonds (distance) C4'-P energy: -26.815
bonds (distance) P-C4' energy: -28.091
flat angles C4'-P-C4' energy: -25.196
flat angles P-C4'-P energy: -21.663
tors. eta vs tors. theta energy: -33.395
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -472.667068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.667068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.152365 (E_RNA)
where:
Base-Base interactions energy: -346.055
where: short stacking energy: -126.008
Base-Backbone interact. energy: -0.034
local terms energy: -127.062864
where:
bonds (distance) C4'-P energy: -23.065
bonds (distance) P-C4' energy: -26.072
flat angles C4'-P-C4' energy: -31.308
flat angles P-C4'-P energy: -13.117
tors. eta vs tors. theta energy: -33.501
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: 10, replica: 9
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -469.414536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.414536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.896559 (E_RNA)
where:
Base-Base interactions energy: -347.748
where: short stacking energy: -140.845
Base-Backbone interact. energy: 3.440
local terms energy: -130.588295
where:
bonds (distance) C4'-P energy: -26.691
bonds (distance) P-C4' energy: -26.458
flat angles C4'-P-C4' energy: -25.483
flat angles P-C4'-P energy: -18.328
tors. eta vs tors. theta energy: -33.629
Dist. restrs. and SS energy: 5.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -594.839527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.839527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.422346 (E_RNA)
where:
Base-Base interactions energy: -428.666
where: short stacking energy: -170.935
Base-Backbone interact. energy: -0.126
local terms energy: -167.556832
where:
bonds (distance) C4'-P energy: -30.674
bonds (distance) P-C4' energy: -31.096
flat angles C4'-P-C4' energy: -35.030
flat angles P-C4'-P energy: -20.570
tors. eta vs tors. theta energy: -50.187
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -574.594816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.594816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.739750 (E_RNA)
where:
Base-Base interactions energy: -412.238
where: short stacking energy: -163.913
Base-Backbone interact. energy: -0.260
local terms energy: -162.241760
where:
bonds (distance) C4'-P energy: -24.065
bonds (distance) P-C4' energy: -31.720
flat angles C4'-P-C4' energy: -29.870
flat angles P-C4'-P energy: -24.303
tors. eta vs tors. theta energy: -52.283
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: 336
Temperature: 1.000000
Total energy: -573.964635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.964635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.141873 (E_RNA)
where:
Base-Base interactions energy: -417.043
where: short stacking energy: -167.617
Base-Backbone interact. energy: -0.240
local terms energy: -156.858332
where:
bonds (distance) C4'-P energy: -30.001
bonds (distance) P-C4' energy: -27.986
flat angles C4'-P-C4' energy: -30.722
flat angles P-C4'-P energy: -17.835
tors. eta vs tors. theta energy: -50.315
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: 3
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -558.718504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.718504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.370068 (E_RNA)
where:
Base-Base interactions energy: -407.510
where: short stacking energy: -160.391
Base-Backbone interact. energy: -0.004
local terms energy: -151.855982
where:
bonds (distance) C4'-P energy: -26.678
bonds (distance) P-C4' energy: -20.561
flat angles C4'-P-C4' energy: -28.363
flat angles P-C4'-P energy: -28.884
tors. eta vs tors. theta energy: -47.370
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: 5, replica: 8
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -538.100343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.100343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.347904 (E_RNA)
where:
Base-Base interactions energy: -393.409
where: short stacking energy: -157.676
Base-Backbone interact. energy: -0.013
local terms energy: -144.926552
where:
bonds (distance) C4'-P energy: -24.043
bonds (distance) P-C4' energy: -26.475
flat angles C4'-P-C4' energy: -29.080
flat angles P-C4'-P energy: -22.954
tors. eta vs tors. theta energy: -42.375
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: 10
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -514.863119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.863119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.241299 (E_RNA)
where:
Base-Base interactions energy: -373.969
where: short stacking energy: -138.363
Base-Backbone interact. energy: -0.717
local terms energy: -140.555592
where:
bonds (distance) C4'-P energy: -22.340
bonds (distance) P-C4' energy: -27.166
flat angles C4'-P-C4' energy: -31.149
flat angles P-C4'-P energy: -22.731
tors. eta vs tors. theta energy: -37.171
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -489.098945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.098945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.852375 (E_RNA)
where:
Base-Base interactions energy: -353.048
where: short stacking energy: -136.433
Base-Backbone interact. energy: -1.718
local terms energy: -136.085901
where:
bonds (distance) C4'-P energy: -22.876
bonds (distance) P-C4' energy: -22.689
flat angles C4'-P-C4' energy: -34.247
flat angles P-C4'-P energy: -21.385
tors. eta vs tors. theta energy: -34.889
Dist. restrs. and SS energy: 1.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -497.865314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.865314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.404643 (E_RNA)
where:
Base-Base interactions energy: -373.508
where: short stacking energy: -140.552
Base-Backbone interact. energy: -0.203
local terms energy: -124.693387
where:
bonds (distance) C4'-P energy: -22.236
bonds (distance) P-C4' energy: -22.358
flat angles C4'-P-C4' energy: -26.004
flat angles P-C4'-P energy: -15.033
tors. eta vs tors. theta energy: -39.063
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: 9, replica: 9
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -492.303346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.303346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.134750 (E_RNA)
where:
Base-Base interactions energy: -371.552
where: short stacking energy: -137.883
Base-Backbone interact. energy: 2.523
local terms energy: -124.106377
where:
bonds (distance) C4'-P energy: -16.903
bonds (distance) P-C4' energy: -26.647
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -14.617
tors. eta vs tors. theta energy: -37.336
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -481.678461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.678461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.709361 (E_RNA)
where:
Base-Base interactions energy: -354.163
where: short stacking energy: -126.054
Base-Backbone interact. energy: -0.116
local terms energy: -129.430536
where:
bonds (distance) C4'-P energy: -26.124
bonds (distance) P-C4' energy: -21.690
flat angles C4'-P-C4' energy: -28.667
flat angles P-C4'-P energy: -18.065
tors. eta vs tors. theta energy: -34.884
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -584.511126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.511126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.600297 (E_RNA)
where:
Base-Base interactions energy: -419.160
where: short stacking energy: -160.798
Base-Backbone interact. energy: -0.000
local terms energy: -165.778669
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -33.189
flat angles C4'-P-C4' energy: -32.809
flat angles P-C4'-P energy: -25.717
tors. eta vs tors. theta energy: -47.524
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -574.134037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.134037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.312334 (E_RNA)
where:
Base-Base interactions energy: -416.403
where: short stacking energy: -163.298
Base-Backbone interact. energy: -0.042
local terms energy: -158.283858
where:
bonds (distance) C4'-P energy: -31.980
bonds (distance) P-C4' energy: -24.213
flat angles C4'-P-C4' energy: -32.795
flat angles P-C4'-P energy: -20.069
tors. eta vs tors. theta energy: -49.227
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -568.211749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.211749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.715982 (E_RNA)
where:
Base-Base interactions energy: -406.545
where: short stacking energy: -161.550
Base-Backbone interact. energy: 0.475
local terms energy: -162.645271
where:
bonds (distance) C4'-P energy: -29.056
bonds (distance) P-C4' energy: -32.817
flat angles C4'-P-C4' energy: -27.968
flat angles P-C4'-P energy: -23.587
tors. eta vs tors. theta energy: -49.218
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -554.406359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.406359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.928293 (E_RNA)
where:
Base-Base interactions energy: -399.668
where: short stacking energy: -159.788
Base-Backbone interact. energy: -0.058
local terms energy: -155.201819
where:
bonds (distance) C4'-P energy: -27.762
bonds (distance) P-C4' energy: -30.523
flat angles C4'-P-C4' energy: -27.555
flat angles P-C4'-P energy: -21.606
tors. eta vs tors. theta energy: -47.756
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: 5, replica: 8
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -545.353198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.353198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.916294 (E_RNA)
where:
Base-Base interactions energy: -385.768
where: short stacking energy: -145.549
Base-Backbone interact. energy: -0.781
local terms energy: -159.367051
where:
bonds (distance) C4'-P energy: -29.540
bonds (distance) P-C4' energy: -29.657
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -26.142
tors. eta vs tors. theta energy: -44.442
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -519.381123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.381123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.558712 (E_RNA)
where:
Base-Base interactions energy: -370.672
where: short stacking energy: -141.177
Base-Backbone interact. energy: -1.324
local terms energy: -147.561969
where:
bonds (distance) C4'-P energy: -29.079
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -31.931
flat angles P-C4'-P energy: -23.008
tors. eta vs tors. theta energy: -35.405
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -491.180218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.180218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.460673 (E_RNA)
where:
Base-Base interactions energy: -368.946
where: short stacking energy: -135.509
Base-Backbone interact. energy: 0.351
local terms energy: -122.866048
where:
bonds (distance) C4'-P energy: -12.208
bonds (distance) P-C4' energy: -24.882
flat angles C4'-P-C4' energy: -28.261
flat angles P-C4'-P energy: -19.520
tors. eta vs tors. theta energy: -37.995
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: 2
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -505.803346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.803346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.375833 (E_RNA)
where:
Base-Base interactions energy: -365.290
where: short stacking energy: -136.969
Base-Backbone interact. energy: 1.753
local terms energy: -145.798677
where:
bonds (distance) C4'-P energy: -25.580
bonds (distance) P-C4' energy: -30.388
flat angles C4'-P-C4' energy: -30.519
flat angles P-C4'-P energy: -20.960
tors. eta vs tors. theta energy: -38.352
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -479.471852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.471852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.500121 (E_RNA)
where:
Base-Base interactions energy: -347.731
where: short stacking energy: -128.205
Base-Backbone interact. energy: -0.576
local terms energy: -132.193147
where:
bonds (distance) C4'-P energy: -27.303
bonds (distance) P-C4' energy: -23.470
flat angles C4'-P-C4' energy: -25.449
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -34.136
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -475.898405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.898405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.466120 (E_RNA)
where:
Base-Base interactions energy: -360.932
where: short stacking energy: -130.210
Base-Backbone interact. energy: 4.767
local terms energy: -121.300980
where:
bonds (distance) C4'-P energy: -22.811
bonds (distance) P-C4' energy: -20.730
flat angles C4'-P-C4' energy: -26.005
flat angles P-C4'-P energy: -16.863
tors. eta vs tors. theta energy: -34.892
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -582.872353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.872353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.276303 (E_RNA)
where:
Base-Base interactions energy: -424.917
where: short stacking energy: -171.461
Base-Backbone interact. energy: -0.002
local terms energy: -158.554873
where:
bonds (distance) C4'-P energy: -19.803
bonds (distance) P-C4' energy: -26.619
flat angles C4'-P-C4' energy: -35.051
flat angles P-C4'-P energy: -24.863
tors. eta vs tors. theta energy: -52.219
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -580.632551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.632551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.864351 (E_RNA)
where:
Base-Base interactions energy: -414.603
where: short stacking energy: -167.046
Base-Backbone interact. energy: -0.002
local terms energy: -166.259210
where:
bonds (distance) C4'-P energy: -28.537
bonds (distance) P-C4' energy: -33.285
flat angles C4'-P-C4' energy: -30.899
flat angles P-C4'-P energy: -22.748
tors. eta vs tors. theta energy: -50.790
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: 3
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -582.605868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.605868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.268149 (E_RNA)
where:
Base-Base interactions energy: -421.462
where: short stacking energy: -169.095
Base-Backbone interact. energy: -0.239
local terms energy: -161.567241
where:
bonds (distance) C4'-P energy: -28.843
bonds (distance) P-C4' energy: -21.963
flat angles C4'-P-C4' energy: -35.178
flat angles P-C4'-P energy: -25.638
tors. eta vs tors. theta energy: -49.945
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: 338
Temperature: 1.050000
Total energy: -570.125633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.125633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.333710 (E_RNA)
where:
Base-Base interactions energy: -409.257
where: short stacking energy: -160.883
Base-Backbone interact. energy: -0.003
local terms energy: -161.074468
where:
bonds (distance) C4'-P energy: -32.081
bonds (distance) P-C4' energy: -26.363
flat angles C4'-P-C4' energy: -29.206
flat angles P-C4'-P energy: -24.801
tors. eta vs tors. theta energy: -48.623
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: 8
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -547.160973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.160973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.238615 (E_RNA)
where:
Base-Base interactions energy: -401.963
where: short stacking energy: -153.553
Base-Backbone interact. energy: -0.003
local terms energy: -145.272616
where:
bonds (distance) C4'-P energy: -26.740
bonds (distance) P-C4' energy: -30.027
flat angles C4'-P-C4' energy: -27.136
flat angles P-C4'-P energy: -14.974
tors. eta vs tors. theta energy: -46.395
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -496.621566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.621566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.925410 (E_RNA)
where:
Base-Base interactions energy: -369.195
where: short stacking energy: -142.224
Base-Backbone interact. energy: -0.228
local terms energy: -131.202594
where:
bonds (distance) C4'-P energy: -23.085
bonds (distance) P-C4' energy: -23.795
flat angles C4'-P-C4' energy: -29.693
flat angles P-C4'-P energy: -16.860
tors. eta vs tors. theta energy: -37.770
Dist. restrs. and SS energy: 3.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -494.883945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.883945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.886923 (E_RNA)
where:
Base-Base interactions energy: -371.641
where: short stacking energy: -143.499
Base-Backbone interact. energy: -0.056
local terms energy: -124.190306
where:
bonds (distance) C4'-P energy: -23.526
bonds (distance) P-C4' energy: -18.678
flat angles C4'-P-C4' energy: -27.915
flat angles P-C4'-P energy: -17.645
tors. eta vs tors. theta energy: -36.426
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -489.470180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.470180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.209902 (E_RNA)
where:
Base-Base interactions energy: -366.698
where: short stacking energy: -131.877
Base-Backbone interact. energy: 0.913
local terms energy: -126.230498
where:
bonds (distance) C4'-P energy: -20.533
bonds (distance) P-C4' energy: -21.418
flat angles C4'-P-C4' energy: -25.004
flat angles P-C4'-P energy: -21.009
tors. eta vs tors. theta energy: -38.267
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -464.960730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.960730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.196678 (E_RNA)
where:
Base-Base interactions energy: -356.816
where: short stacking energy: -131.878
Base-Backbone interact. energy: -0.163
local terms energy: -109.218171
where:
bonds (distance) C4'-P energy: -21.541
bonds (distance) P-C4' energy: -14.506
flat angles C4'-P-C4' energy: -27.034
flat angles P-C4'-P energy: -14.727
tors. eta vs tors. theta energy: -31.409
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -441.751991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.751991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.465490 (E_RNA)
where:
Base-Base interactions energy: -346.582
where: short stacking energy: -133.290
Base-Backbone interact. energy: -0.269
local terms energy: -102.614156
where:
bonds (distance) C4'-P energy: -18.634
bonds (distance) P-C4' energy: -13.628
flat angles C4'-P-C4' energy: -26.000
flat angles P-C4'-P energy: -13.321
tors. eta vs tors. theta energy: -31.032
Dist. restrs. and SS energy: 7.713 (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: 339
Temperature: 0.900000
Total energy: -562.520816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.520816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.767436 (E_RNA)
where:
Base-Base interactions energy: -418.598
where: short stacking energy: -162.558
Base-Backbone interact. energy: -0.159
local terms energy: -144.010544
where:
bonds (distance) C4'-P energy: -23.449
bonds (distance) P-C4' energy: -26.118
flat angles C4'-P-C4' energy: -26.619
flat angles P-C4'-P energy: -21.763
tors. eta vs tors. theta energy: -46.062
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: 339
Temperature: 0.950000
Total energy: -577.939753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.939753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.695916 (E_RNA)
where:
Base-Base interactions energy: -413.958
where: short stacking energy: -162.182
Base-Backbone interact. energy: -0.001
local terms energy: -164.737544
where:
bonds (distance) C4'-P energy: -25.798
bonds (distance) P-C4' energy: -31.435
flat angles C4'-P-C4' energy: -32.457
flat angles P-C4'-P energy: -25.718
tors. eta vs tors. theta energy: -49.329
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -573.198678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.198678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.666928 (E_RNA)
where:
Base-Base interactions energy: -417.048
where: short stacking energy: -159.425
Base-Backbone interact. energy: -0.004
local terms energy: -156.614432
where:
bonds (distance) C4'-P energy: -29.363
bonds (distance) P-C4' energy: -30.266
flat angles C4'-P-C4' energy: -26.115
flat angles P-C4'-P energy: -23.769
tors. eta vs tors. theta energy: -47.102
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: 4, replica: 7
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -560.390623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.390623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.596734 (E_RNA)
where:
Base-Base interactions energy: -413.880
where: short stacking energy: -163.333
Base-Backbone interact. energy: -0.002
local terms energy: -146.714419
where:
bonds (distance) C4'-P energy: -20.389
bonds (distance) P-C4' energy: -32.642
flat angles C4'-P-C4' energy: -25.461
flat angles P-C4'-P energy: -20.366
tors. eta vs tors. theta energy: -47.857
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -542.825336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.825336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.006470 (E_RNA)
where:
Base-Base interactions energy: -396.082
where: short stacking energy: -150.139
Base-Backbone interact. energy: -0.247
local terms energy: -149.207449
where:
bonds (distance) C4'-P energy: -28.625
bonds (distance) P-C4' energy: -27.433
flat angles C4'-P-C4' energy: -27.791
flat angles P-C4'-P energy: -20.995
tors. eta vs tors. theta energy: -44.364
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.530 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -522.983842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.983842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.113462 (E_RNA)
where:
Base-Base interactions energy: -385.386
where: short stacking energy: -144.613
Base-Backbone interact. energy: 3.038
local terms energy: -140.765716
where:
bonds (distance) C4'-P energy: -25.362
bonds (distance) P-C4' energy: -28.124
flat angles C4'-P-C4' energy: -31.613
flat angles P-C4'-P energy: -19.654
tors. eta vs tors. theta energy: -36.013
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: 2
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -487.962274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.962274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.766121 (E_RNA)
where:
Base-Base interactions energy: -359.437
where: short stacking energy: -125.804
Base-Backbone interact. energy: -0.796
local terms energy: -131.533082
where:
bonds (distance) C4'-P energy: -24.280
bonds (distance) P-C4' energy: -23.990
flat angles C4'-P-C4' energy: -24.092
flat angles P-C4'-P energy: -22.047
tors. eta vs tors. theta energy: -37.125
Dist. restrs. and SS energy: 3.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -464.875639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.875639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.884852 (E_RNA)
where:
Base-Base interactions energy: -347.711
where: short stacking energy: -128.967
Base-Backbone interact. energy: -0.066
local terms energy: -120.108026
where:
bonds (distance) C4'-P energy: -18.372
bonds (distance) P-C4' energy: -23.724
flat angles C4'-P-C4' energy: -27.342
flat angles P-C4'-P energy: -19.484
tors. eta vs tors. theta energy: -31.186
Dist. restrs. and SS energy: 3.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -473.247108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.247108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.987999 (E_RNA)
where:
Base-Base interactions energy: -349.063
where: short stacking energy: -133.641
Base-Backbone interact. energy: -1.001
local terms energy: -130.276322
where:
bonds (distance) C4'-P energy: -28.328
bonds (distance) P-C4' energy: -22.168
flat angles C4'-P-C4' energy: -24.998
flat angles P-C4'-P energy: -22.189
tors. eta vs tors. theta energy: -32.593
Dist. restrs. and SS energy: 6.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -435.156472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.156472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.665653 (E_RNA)
where:
Base-Base interactions energy: -327.664
where: short stacking energy: -123.859
Base-Backbone interact. energy: 0.230
local terms energy: -112.231753
where:
bonds (distance) C4'-P energy: -23.087
bonds (distance) P-C4' energy: -17.546
flat angles C4'-P-C4' energy: -23.702
flat angles P-C4'-P energy: -18.733
tors. eta vs tors. theta energy: -29.162
Dist. restrs. and SS energy: 4.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -590.196712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.196712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.530605 (E_RNA)
where:
Base-Base interactions energy: -423.975
where: short stacking energy: -168.450
Base-Backbone interact. energy: -0.002
local terms energy: -166.553772
where:
bonds (distance) C4'-P energy: -24.454
bonds (distance) P-C4' energy: -35.356
flat angles C4'-P-C4' energy: -32.843
flat angles P-C4'-P energy: -23.854
tors. eta vs tors. theta energy: -50.046
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: 4
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -572.749017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.749017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.083877 (E_RNA)
where:
Base-Base interactions energy: -414.057
where: short stacking energy: -168.403
Base-Backbone interact. energy: -0.123
local terms energy: -158.903064
where:
bonds (distance) C4'-P energy: -27.102
bonds (distance) P-C4' energy: -28.567
flat angles C4'-P-C4' energy: -31.775
flat angles P-C4'-P energy: -24.623
tors. eta vs tors. theta energy: -46.836
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -567.089121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.089121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.361126 (E_RNA)
where:
Base-Base interactions energy: -419.413
where: short stacking energy: -165.246
Base-Backbone interact. energy: -0.002
local terms energy: -147.946073
where:
bonds (distance) C4'-P energy: -26.644
bonds (distance) P-C4' energy: -25.708
flat angles C4'-P-C4' energy: -26.491
flat angles P-C4'-P energy: -20.191
tors. eta vs tors. theta energy: -48.912
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: 7
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -558.163272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.163272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.574071 (E_RNA)
where:
Base-Base interactions energy: -399.499
where: short stacking energy: -160.485
Base-Backbone interact. energy: -0.633
local terms energy: -158.441842
where:
bonds (distance) C4'-P energy: -25.302
bonds (distance) P-C4' energy: -30.826
flat angles C4'-P-C4' energy: -31.190
flat angles P-C4'-P energy: -24.978
tors. eta vs tors. theta energy: -46.146
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -552.676757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.676757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.849562 (E_RNA)
where:
Base-Base interactions energy: -404.806
where: short stacking energy: -160.241
Base-Backbone interact. energy: -0.003
local terms energy: -148.041098
where:
bonds (distance) C4'-P energy: -19.287
bonds (distance) P-C4' energy: -31.643
flat angles C4'-P-C4' energy: -27.092
flat angles P-C4'-P energy: -24.048
tors. eta vs tors. theta energy: -45.971
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: 10
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -518.769992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.769992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.079061 (E_RNA)
where:
Base-Base interactions energy: -378.587
where: short stacking energy: -138.747
Base-Backbone interact. energy: -1.390
local terms energy: -139.102373
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -27.061
flat angles C4'-P-C4' energy: -28.376
flat angles P-C4'-P energy: -19.383
tors. eta vs tors. theta energy: -35.949
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: 7, replica: 2
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -503.690700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.690700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.223794 (E_RNA)
where:
Base-Base interactions energy: -373.644
where: short stacking energy: -141.688
Base-Backbone interact. energy: -0.138
local terms energy: -130.441348
where:
bonds (distance) C4'-P energy: -19.999
bonds (distance) P-C4' energy: -23.725
flat angles C4'-P-C4' energy: -35.480
flat angles P-C4'-P energy: -15.204
tors. eta vs tors. theta energy: -36.034
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: 6
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -496.957863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.957863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.821080 (E_RNA)
where:
Base-Base interactions energy: -367.343
where: short stacking energy: -142.022
Base-Backbone interact. energy: 0.735
local terms energy: -131.353188
where:
bonds (distance) C4'-P energy: -21.255
bonds (distance) P-C4' energy: -27.310
flat angles C4'-P-C4' energy: -27.690
flat angles P-C4'-P energy: -18.499
tors. eta vs tors. theta energy: -36.600
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -464.395545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.395545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.596180 (E_RNA)
where:
Base-Base interactions energy: -339.700
where: short stacking energy: -127.129
Base-Backbone interact. energy: -1.651
local terms energy: -125.245670
where:
bonds (distance) C4'-P energy: -23.603
bonds (distance) P-C4' energy: -23.984
flat angles C4'-P-C4' energy: -27.960
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -28.693
Dist. restrs. and SS energy: 2.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -461.617821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.617821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.244424 (E_RNA)
where:
Base-Base interactions energy: -356.650
where: short stacking energy: -134.882
Base-Backbone interact. energy: 3.228
local terms energy: -110.822311
where:
bonds (distance) C4'-P energy: -25.913
bonds (distance) P-C4' energy: -8.907
flat angles C4'-P-C4' energy: -30.875
flat angles P-C4'-P energy: -16.287
tors. eta vs tors. theta energy: -28.840
Dist. restrs. and SS energy: 2.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -583.642344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.642344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.716319 (E_RNA)
where:
Base-Base interactions energy: -415.406
where: short stacking energy: -160.101
Base-Backbone interact. energy: -0.082
local terms energy: -168.228073
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -29.230
flat angles C4'-P-C4' energy: -35.949
flat angles P-C4'-P energy: -25.748
tors. eta vs tors. theta energy: -48.711
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: 4
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -575.689801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.689801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.081013 (E_RNA)
where:
Base-Base interactions energy: -413.317
where: short stacking energy: -162.811
Base-Backbone interact. energy: -0.244
local terms energy: -165.161731
where:
bonds (distance) C4'-P energy: -30.469
bonds (distance) P-C4' energy: -29.507
flat angles C4'-P-C4' energy: -30.715
flat angles P-C4'-P energy: -25.440
tors. eta vs tors. theta energy: -49.032
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.642 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -565.832195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.832195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.876977 (E_RNA)
where:
Base-Base interactions energy: -413.881
where: short stacking energy: -158.842
Base-Backbone interact. energy: -0.032
local terms energy: -151.964368
where:
bonds (distance) C4'-P energy: -25.286
bonds (distance) P-C4' energy: -27.144
flat angles C4'-P-C4' energy: -30.986
flat angles P-C4'-P energy: -20.318
tors. eta vs tors. theta energy: -48.230
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -541.338383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.338383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.657348 (E_RNA)
where:
Base-Base interactions energy: -397.779
where: short stacking energy: -152.299
Base-Backbone interact. energy: -0.061
local terms energy: -143.817879
where:
bonds (distance) C4'-P energy: -25.575
bonds (distance) P-C4' energy: -27.154
flat angles C4'-P-C4' energy: -28.498
flat angles P-C4'-P energy: -15.957
tors. eta vs tors. theta energy: -46.634
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -548.921198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.921198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.428216 (E_RNA)
where:
Base-Base interactions energy: -403.530
where: short stacking energy: -152.782
Base-Backbone interact. energy: 0.429
local terms energy: -146.814544
where:
bonds (distance) C4'-P energy: -22.584
bonds (distance) P-C4' energy: -29.154
flat angles C4'-P-C4' energy: -25.765
flat angles P-C4'-P energy: -21.441
tors. eta vs tors. theta energy: -47.871
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -525.280019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.280019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.120225 (E_RNA)
where:
Base-Base interactions energy: -392.408
where: short stacking energy: -155.186
Base-Backbone interact. energy: 3.468
local terms energy: -137.180682
where:
bonds (distance) C4'-P energy: -29.479
bonds (distance) P-C4' energy: -27.245
flat angles C4'-P-C4' energy: -27.231
flat angles P-C4'-P energy: -15.535
tors. eta vs tors. theta energy: -37.691
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -507.902299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.902299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.359143 (E_RNA)
where:
Base-Base interactions energy: -378.372
where: short stacking energy: -147.310
Base-Backbone interact. energy: 0.866
local terms energy: -131.853273
where:
bonds (distance) C4'-P energy: -28.258
bonds (distance) P-C4' energy: -22.225
flat angles C4'-P-C4' energy: -24.989
flat angles P-C4'-P energy: -20.085
tors. eta vs tors. theta energy: -36.296
Dist. restrs. and SS energy: 1.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -484.041423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.041423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.943641 (E_RNA)
where:
Base-Base interactions energy: -354.059
where: short stacking energy: -134.635
Base-Backbone interact. energy: -0.518
local terms energy: -131.366584
where:
bonds (distance) C4'-P energy: -19.392
bonds (distance) P-C4' energy: -27.403
flat angles C4'-P-C4' energy: -28.735
flat angles P-C4'-P energy: -18.441
tors. eta vs tors. theta energy: -37.396
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -469.390946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.390946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.955501 (E_RNA)
where:
Base-Base interactions energy: -343.986
where: short stacking energy: -129.048
Base-Backbone interact. energy: -0.856
local terms energy: -126.113477
where:
bonds (distance) C4'-P energy: -22.972
bonds (distance) P-C4' energy: -25.252
flat angles C4'-P-C4' energy: -27.238
flat angles P-C4'-P energy: -18.853
tors. eta vs tors. theta energy: -31.798
Dist. restrs. and SS energy: 1.565 (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: 9
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -474.726797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.726797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.601869 (E_RNA)
where:
Base-Base interactions energy: -353.347
where: short stacking energy: -129.891
Base-Backbone interact. energy: 0.031
local terms energy: -123.285998
where:
bonds (distance) C4'-P energy: -12.877
bonds (distance) P-C4' energy: -27.480
flat angles C4'-P-C4' energy: -28.023
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: -35.308
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: 1, replica: 1
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -587.454301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.454301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.830552 (E_RNA)
where:
Base-Base interactions energy: -424.725
where: short stacking energy: -162.121
Base-Backbone interact. energy: -0.160
local terms energy: -162.945123
where:
bonds (distance) C4'-P energy: -29.219
bonds (distance) P-C4' energy: -30.067
flat angles C4'-P-C4' energy: -33.002
flat angles P-C4'-P energy: -23.311
tors. eta vs tors. theta energy: -47.346
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -567.514992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.514992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.695003 (E_RNA)
where:
Base-Base interactions energy: -410.445
where: short stacking energy: -161.549
Base-Backbone interact. energy: -0.124
local terms energy: -157.126177
where:
bonds (distance) C4'-P energy: -22.604
bonds (distance) P-C4' energy: -33.360
flat angles C4'-P-C4' energy: -34.642
flat angles P-C4'-P energy: -20.622
tors. eta vs tors. theta energy: -45.899
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -575.938919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.938919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.349513 (E_RNA)
where:
Base-Base interactions energy: -415.437
where: short stacking energy: -167.068
Base-Backbone interact. energy: -0.219
local terms energy: -160.693056
where:
bonds (distance) C4'-P energy: -29.281
bonds (distance) P-C4' energy: -26.886
flat angles C4'-P-C4' energy: -31.295
flat angles P-C4'-P energy: -25.664
tors. eta vs tors. theta energy: -47.566
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -555.031526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.031526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.274241 (E_RNA)
where:
Base-Base interactions energy: -409.036
where: short stacking energy: -163.847
Base-Backbone interact. energy: -0.005
local terms energy: -146.233847
where:
bonds (distance) C4'-P energy: -20.150
bonds (distance) P-C4' energy: -26.764
flat angles C4'-P-C4' energy: -25.632
flat angles P-C4'-P energy: -24.015
tors. eta vs tors. theta energy: -49.674
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -553.220476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.220476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.531600 (E_RNA)
where:
Base-Base interactions energy: -404.681
where: short stacking energy: -157.817
Base-Backbone interact. energy: -0.070
local terms energy: -148.779948
where:
bonds (distance) C4'-P energy: -25.647
bonds (distance) P-C4' energy: -23.504
flat angles C4'-P-C4' energy: -32.752
flat angles P-C4'-P energy: -23.757
tors. eta vs tors. theta energy: -43.119
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -528.622989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.622989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.382879 (E_RNA)
where:
Base-Base interactions energy: -379.217
where: short stacking energy: -137.397
Base-Backbone interact. energy: 0.394
local terms energy: -150.559987
where:
bonds (distance) C4'-P energy: -28.131
bonds (distance) P-C4' energy: -31.587
flat angles C4'-P-C4' energy: -31.888
flat angles P-C4'-P energy: -23.232
tors. eta vs tors. theta energy: -35.721
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -491.967987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.967987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.749399 (E_RNA)
where:
Base-Base interactions energy: -367.672
where: short stacking energy: -137.416
Base-Backbone interact. energy: 1.000
local terms energy: -126.077241
where:
bonds (distance) C4'-P energy: -20.598
bonds (distance) P-C4' energy: -24.870
flat angles C4'-P-C4' energy: -24.959
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -33.665
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -500.266746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.266746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.349061 (E_RNA)
where:
Base-Base interactions energy: -366.366
where: short stacking energy: -128.602
Base-Backbone interact. energy: 0.770
local terms energy: -134.752661
where:
bonds (distance) C4'-P energy: -23.739
bonds (distance) P-C4' energy: -32.876
flat angles C4'-P-C4' energy: -25.978
flat angles P-C4'-P energy: -18.781
tors. eta vs tors. theta energy: -33.378
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -484.175498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.175498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.946595 (E_RNA)
where:
Base-Base interactions energy: -360.063
where: short stacking energy: -132.234
Base-Backbone interact. energy: -0.376
local terms energy: -124.508161
where:
bonds (distance) C4'-P energy: -22.196
bonds (distance) P-C4' energy: -21.553
flat angles C4'-P-C4' energy: -27.991
flat angles P-C4'-P energy: -18.981
tors. eta vs tors. theta energy: -33.787
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: 10, replica: 5
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -434.637042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.637042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.934350 (E_RNA)
where:
Base-Base interactions energy: -331.449
where: short stacking energy: -121.147
Base-Backbone interact. energy: -0.299
local terms energy: -104.186483
where:
bonds (distance) C4'-P energy: -20.837
bonds (distance) P-C4' energy: -24.613
flat angles C4'-P-C4' energy: -19.843
flat angles P-C4'-P energy: -13.405
tors. eta vs tors. theta energy: -25.488
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -581.130435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.130435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.634856 (E_RNA)
where:
Base-Base interactions energy: -421.907
where: short stacking energy: -165.600
Base-Backbone interact. energy: -0.306
local terms energy: -159.421418
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -29.625
flat angles C4'-P-C4' energy: -31.848
flat angles P-C4'-P energy: -23.535
tors. eta vs tors. theta energy: -47.889
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -575.949898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.949898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.264092 (E_RNA)
where:
Base-Base interactions energy: -414.945
where: short stacking energy: -163.383
Base-Backbone interact. energy: -0.002
local terms energy: -161.316947
where:
bonds (distance) C4'-P energy: -28.598
bonds (distance) P-C4' energy: -28.994
flat angles C4'-P-C4' energy: -28.777
flat angles P-C4'-P energy: -27.701
tors. eta vs tors. theta energy: -47.247
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: 4
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -556.528111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.528111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.973776 (E_RNA)
where:
Base-Base interactions energy: -406.916
where: short stacking energy: -155.018
Base-Backbone interact. energy: -0.609
local terms energy: -149.448914
where:
bonds (distance) C4'-P energy: -21.096
bonds (distance) P-C4' energy: -30.111
flat angles C4'-P-C4' energy: -32.276
flat angles P-C4'-P energy: -21.583
tors. eta vs tors. theta energy: -44.383
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -559.124413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.124413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.393642 (E_RNA)
where:
Base-Base interactions energy: -408.995
where: short stacking energy: -157.594
Base-Backbone interact. energy: -0.418
local terms energy: -149.981539
where:
bonds (distance) C4'-P energy: -25.680
bonds (distance) P-C4' energy: -28.211
flat angles C4'-P-C4' energy: -28.570
flat angles P-C4'-P energy: -20.077
tors. eta vs tors. theta energy: -47.444
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -537.385487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.385487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.570207 (E_RNA)
where:
Base-Base interactions energy: -390.646
where: short stacking energy: -148.509
Base-Backbone interact. energy: -0.872
local terms energy: -146.627272
where:
bonds (distance) C4'-P energy: -25.774
bonds (distance) P-C4' energy: -30.385
flat angles C4'-P-C4' energy: -27.351
flat angles P-C4'-P energy: -20.336
tors. eta vs tors. theta energy: -42.782
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -514.680978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.680978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.281402 (E_RNA)
where:
Base-Base interactions energy: -371.292
where: short stacking energy: -142.092
Base-Backbone interact. energy: -0.860
local terms energy: -143.129189
where:
bonds (distance) C4'-P energy: -27.336
bonds (distance) P-C4' energy: -31.365
flat angles C4'-P-C4' energy: -27.335
flat angles P-C4'-P energy: -19.288
tors. eta vs tors. theta energy: -37.807
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -489.088720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.088720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.989354 (E_RNA)
where:
Base-Base interactions energy: -347.933
where: short stacking energy: -137.015
Base-Backbone interact. energy: 0.021
local terms energy: -143.379451
where:
bonds (distance) C4'-P energy: -25.594
bonds (distance) P-C4' energy: -30.473
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -21.621
tors. eta vs tors. theta energy: -36.541
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -496.913369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.913369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.032729 (E_RNA)
where:
Base-Base interactions energy: -361.166
where: short stacking energy: -133.863
Base-Backbone interact. energy: -0.871
local terms energy: -135.995544
where:
bonds (distance) C4'-P energy: -30.738
bonds (distance) P-C4' energy: -21.483
flat angles C4'-P-C4' energy: -29.405
flat angles P-C4'-P energy: -21.852
tors. eta vs tors. theta energy: -32.519
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -496.844283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.844283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.089048 (E_RNA)
where:
Base-Base interactions energy: -363.856
where: short stacking energy: -138.968
Base-Backbone interact. energy: -0.776
local terms energy: -133.457821
where:
bonds (distance) C4'-P energy: -24.992
bonds (distance) P-C4' energy: -24.669
flat angles C4'-P-C4' energy: -27.397
flat angles P-C4'-P energy: -21.510
tors. eta vs tors. theta energy: -34.890
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: 10, replica: 5
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -418.697397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.697397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.755845 (E_RNA)
where:
Base-Base interactions energy: -299.199
where: short stacking energy: -105.971
Base-Backbone interact. energy: 0.228
local terms energy: -121.785644
where:
bonds (distance) C4'-P energy: -17.748
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -25.074
flat angles P-C4'-P energy: -15.599
tors. eta vs tors. theta energy: -35.553
Dist. restrs. and SS energy: 2.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -588.177713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.177713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.518043 (E_RNA)
where:
Base-Base interactions energy: -420.063
where: short stacking energy: -169.789
Base-Backbone interact. energy: -0.414
local terms energy: -168.041571
where:
bonds (distance) C4'-P energy: -27.372
bonds (distance) P-C4' energy: -33.066
flat angles C4'-P-C4' energy: -33.552
flat angles P-C4'-P energy: -25.817
tors. eta vs tors. theta energy: -48.234
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -571.585755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.585755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.595723 (E_RNA)
where:
Base-Base interactions energy: -413.579
where: short stacking energy: -162.197
Base-Backbone interact. energy: -0.001
local terms energy: -158.015792
where:
bonds (distance) C4'-P energy: -26.563
bonds (distance) P-C4' energy: -27.464
flat angles C4'-P-C4' energy: -31.902
flat angles P-C4'-P energy: -22.360
tors. eta vs tors. theta energy: -49.726
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -566.821687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.821687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.894875 (E_RNA)
where:
Base-Base interactions energy: -416.601
where: short stacking energy: -165.449
Base-Backbone interact. energy: -0.002
local terms energy: -150.826602
where:
bonds (distance) C4'-P energy: -28.922
bonds (distance) P-C4' energy: -19.250
flat angles C4'-P-C4' energy: -32.093
flat angles P-C4'-P energy: -22.075
tors. eta vs tors. theta energy: -48.487
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -557.787148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.787148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.058639 (E_RNA)
where:
Base-Base interactions energy: -414.620
where: short stacking energy: -162.665
Base-Backbone interact. energy: 0.208
local terms energy: -143.646535
where:
bonds (distance) C4'-P energy: -21.232
bonds (distance) P-C4' energy: -18.152
flat angles C4'-P-C4' energy: -31.511
flat angles P-C4'-P energy: -23.550
tors. eta vs tors. theta energy: -49.201
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: 344
Temperature: 1.100000
Total energy: -540.406705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.406705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.579064 (E_RNA)
where:
Base-Base interactions energy: -404.875
where: short stacking energy: -155.206
Base-Backbone interact. energy: -0.052
local terms energy: -136.308078
where:
bonds (distance) C4'-P energy: -18.201
bonds (distance) P-C4' energy: -24.213
flat angles C4'-P-C4' energy: -26.438
flat angles P-C4'-P energy: -22.500
tors. eta vs tors. theta energy: -44.956
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -521.753580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.753580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.013915 (E_RNA)
where:
Base-Base interactions energy: -384.829
where: short stacking energy: -139.689
Base-Backbone interact. energy: 1.974
local terms energy: -139.159087
where:
bonds (distance) C4'-P energy: -24.414
bonds (distance) P-C4' energy: -28.042
flat angles C4'-P-C4' energy: -28.471
flat angles P-C4'-P energy: -20.844
tors. eta vs tors. theta energy: -37.387
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: 10
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -496.180298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.180298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.205643 (E_RNA)
where:
Base-Base interactions energy: -376.969
where: short stacking energy: -149.161
Base-Backbone interact. energy: -0.602
local terms energy: -120.634707
where:
bonds (distance) C4'-P energy: -23.531
bonds (distance) P-C4' energy: -17.975
flat angles C4'-P-C4' energy: -27.138
flat angles P-C4'-P energy: -17.404
tors. eta vs tors. theta energy: -34.586
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: 8, replica: 6
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -487.196951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.196951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.369556 (E_RNA)
where:
Base-Base interactions energy: -354.519
where: short stacking energy: -133.766
Base-Backbone interact. energy: -0.649
local terms energy: -136.201619
where:
bonds (distance) C4'-P energy: -25.842
bonds (distance) P-C4' energy: -23.837
flat angles C4'-P-C4' energy: -28.216
flat angles P-C4'-P energy: -22.137
tors. eta vs tors. theta energy: -36.169
Dist. restrs. and SS energy: 4.173 (S_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: 344
Temperature: 1.300000
Total energy: -474.628449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.628449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.959068 (E_RNA)
where:
Base-Base interactions energy: -348.336
where: short stacking energy: -121.356
Base-Backbone interact. energy: -0.111
local terms energy: -126.511698
where:
bonds (distance) C4'-P energy: -22.328
bonds (distance) P-C4' energy: -26.406
flat angles C4'-P-C4' energy: -27.536
flat angles P-C4'-P energy: -17.003
tors. eta vs tors. theta energy: -33.238
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -439.945095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.945095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.819333 (E_RNA)
where:
Base-Base interactions energy: -339.317
where: short stacking energy: -118.656
Base-Backbone interact. energy: 4.201
local terms energy: -105.703076
where:
bonds (distance) C4'-P energy: -22.638
bonds (distance) P-C4' energy: -16.177
flat angles C4'-P-C4' energy: -25.098
flat angles P-C4'-P energy: -15.689
tors. eta vs tors. theta energy: -26.102
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -588.513578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.513578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.750310 (E_RNA)
where:
Base-Base interactions energy: -416.356
where: short stacking energy: -163.070
Base-Backbone interact. energy: -0.044
local terms energy: -172.350430
where:
bonds (distance) C4'-P energy: -32.769
bonds (distance) P-C4' energy: -33.891
flat angles C4'-P-C4' energy: -32.990
flat angles P-C4'-P energy: -24.008
tors. eta vs tors. theta energy: -48.693
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: 345
Temperature: 0.950000
Total energy: -572.573821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.573821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.077662 (E_RNA)
where:
Base-Base interactions energy: -420.796
where: short stacking energy: -166.654
Base-Backbone interact. energy: -0.567
local terms energy: -151.714125
where:
bonds (distance) C4'-P energy: -24.836
bonds (distance) P-C4' energy: -26.355
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -23.957
tors. eta vs tors. theta energy: -44.734
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -572.896692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.896692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.274756 (E_RNA)
where:
Base-Base interactions energy: -412.703
where: short stacking energy: -164.363
Base-Backbone interact. energy: 0.147
local terms energy: -160.718066
where:
bonds (distance) C4'-P energy: -27.978
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -33.153
flat angles P-C4'-P energy: -24.238
tors. eta vs tors. theta energy: -49.039
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -571.443960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.443960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.740715 (E_RNA)
where:
Base-Base interactions energy: -406.336
where: short stacking energy: -158.125
Base-Backbone interact. energy: -0.003
local terms energy: -165.402574
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -27.542
flat angles C4'-P-C4' energy: -34.129
flat angles P-C4'-P energy: -25.484
tors. eta vs tors. theta energy: -50.999
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -535.456349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.456349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.622586 (E_RNA)
where:
Base-Base interactions energy: -391.840
where: short stacking energy: -142.304
Base-Backbone interact. energy: -0.023
local terms energy: -144.186535
where:
bonds (distance) C4'-P energy: -18.511
bonds (distance) P-C4' energy: -31.167
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -20.359
tors. eta vs tors. theta energy: -43.759
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -522.254069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.254069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.811585 (E_RNA)
where:
Base-Base interactions energy: -393.072
where: short stacking energy: -145.388
Base-Backbone interact. energy: 0.471
local terms energy: -130.210676
where:
bonds (distance) C4'-P energy: -16.563
bonds (distance) P-C4' energy: -25.128
flat angles C4'-P-C4' energy: -31.582
flat angles P-C4'-P energy: -19.093
tors. eta vs tors. theta energy: -37.845
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -497.295180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.295180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.800641 (E_RNA)
where:
Base-Base interactions energy: -366.478
where: short stacking energy: -137.509
Base-Backbone interact. energy: -0.659
local terms energy: -130.663538
where:
bonds (distance) C4'-P energy: -16.538
bonds (distance) P-C4' energy: -32.294
flat angles C4'-P-C4' energy: -29.998
flat angles P-C4'-P energy: -15.812
tors. eta vs tors. theta energy: -36.021
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: 8, replica: 9
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -472.307383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.307383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.691183 (E_RNA)
where:
Base-Base interactions energy: -362.447
where: short stacking energy: -133.375
Base-Backbone interact. energy: 0.506
local terms energy: -111.750011
where:
bonds (distance) C4'-P energy: -21.867
bonds (distance) P-C4' energy: -18.802
flat angles C4'-P-C4' energy: -26.757
flat angles P-C4'-P energy: -16.247
tors. eta vs tors. theta energy: -28.077
Dist. restrs. and SS energy: 1.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -475.925017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.925017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.116391 (E_RNA)
where:
Base-Base interactions energy: -355.319
where: short stacking energy: -128.949
Base-Backbone interact. energy: -0.176
local terms energy: -125.066956
where:
bonds (distance) C4'-P energy: -18.464
bonds (distance) P-C4' energy: -20.605
flat angles C4'-P-C4' energy: -30.297
flat angles P-C4'-P energy: -23.473
tors. eta vs tors. theta energy: -32.228
Dist. restrs. and SS energy: 4.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -428.263375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.263375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.269732 (E_RNA)
where:
Base-Base interactions energy: -326.356
where: short stacking energy: -117.008
Base-Backbone interact. energy: -0.414
local terms energy: -102.499469
where:
bonds (distance) C4'-P energy: -25.430
bonds (distance) P-C4' energy: -20.502
flat angles C4'-P-C4' energy: -21.852
flat angles P-C4'-P energy: -12.096
tors. eta vs tors. theta energy: -22.620
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: 1, replica: 1
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -585.155855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.155855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.364990 (E_RNA)
where:
Base-Base interactions energy: -423.279
where: short stacking energy: -167.457
Base-Backbone interact. energy: -0.013
local terms energy: -162.072471
where:
bonds (distance) C4'-P energy: -26.128
bonds (distance) P-C4' energy: -30.558
flat angles C4'-P-C4' energy: -31.915
flat angles P-C4'-P energy: -22.298
tors. eta vs tors. theta energy: -51.173
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -574.820339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.820339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.586056 (E_RNA)
where:
Base-Base interactions energy: -422.349
where: short stacking energy: -171.564
Base-Backbone interact. energy: 3.163
local terms energy: -156.399417
where:
bonds (distance) C4'-P energy: -24.630
bonds (distance) P-C4' energy: -28.188
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -22.947
tors. eta vs tors. theta energy: -48.043
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: 3, replica: 4
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -576.224118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.224118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.580765 (E_RNA)
where:
Base-Base interactions energy: -409.371
where: short stacking energy: -165.174
Base-Backbone interact. energy: -0.014
local terms energy: -167.196104
where:
bonds (distance) C4'-P energy: -23.672
bonds (distance) P-C4' energy: -34.294
flat angles C4'-P-C4' energy: -33.890
flat angles P-C4'-P energy: -23.472
tors. eta vs tors. theta energy: -51.867
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -557.068564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.068564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.324879 (E_RNA)
where:
Base-Base interactions energy: -404.549
where: short stacking energy: -159.370
Base-Backbone interact. energy: -0.006
local terms energy: -152.770144
where:
bonds (distance) C4'-P energy: -26.065
bonds (distance) P-C4' energy: -27.502
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -19.881
tors. eta vs tors. theta energy: -47.394
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: 8
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -549.988512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.988512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.242482 (E_RNA)
where:
Base-Base interactions energy: -408.568
where: short stacking energy: -158.254
Base-Backbone interact. energy: -0.107
local terms energy: -141.886902
where:
bonds (distance) C4'-P energy: -25.871
bonds (distance) P-C4' energy: -24.275
flat angles C4'-P-C4' energy: -27.219
flat angles P-C4'-P energy: -20.201
tors. eta vs tors. theta energy: -44.321
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -502.654588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.654588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.461065 (E_RNA)
where:
Base-Base interactions energy: -365.026
where: short stacking energy: -141.695
Base-Backbone interact. energy: -2.039
local terms energy: -138.396681
where:
bonds (distance) C4'-P energy: -25.899
bonds (distance) P-C4' energy: -27.881
flat angles C4'-P-C4' energy: -29.134
flat angles P-C4'-P energy: -17.983
tors. eta vs tors. theta energy: -37.499
Dist. restrs. and SS energy: 2.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -489.234612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.234612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.732603 (E_RNA)
where:
Base-Base interactions energy: -368.290
where: short stacking energy: -136.975
Base-Backbone interact. energy: 0.260
local terms energy: -121.702424
where:
bonds (distance) C4'-P energy: -18.992
bonds (distance) P-C4' energy: -27.044
flat angles C4'-P-C4' energy: -27.505
flat angles P-C4'-P energy: -15.749
tors. eta vs tors. theta energy: -32.412
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: 10
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -487.355942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.355942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.795913 (E_RNA)
where:
Base-Base interactions energy: -360.367
where: short stacking energy: -132.780
Base-Backbone interact. energy: 1.306
local terms energy: -128.735008
where:
bonds (distance) C4'-P energy: -22.562
bonds (distance) P-C4' energy: -30.860
flat angles C4'-P-C4' energy: -26.517
flat angles P-C4'-P energy: -17.713
tors. eta vs tors. theta energy: -31.082
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: 346
Temperature: 1.300000
Total energy: -482.610932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.610932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.911245 (E_RNA)
where:
Base-Base interactions energy: -363.990
where: short stacking energy: -134.600
Base-Backbone interact. energy: -1.059
local terms energy: -120.862391
where:
bonds (distance) C4'-P energy: -26.445
bonds (distance) P-C4' energy: -14.981
flat angles C4'-P-C4' energy: -26.894
flat angles P-C4'-P energy: -18.243
tors. eta vs tors. theta energy: -34.300
Dist. restrs. and SS energy: 3.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -421.353736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.353736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.652881 (E_RNA)
where:
Base-Base interactions energy: -316.496
where: short stacking energy: -109.938
Base-Backbone interact. energy: 5.441
local terms energy: -112.597870
where:
bonds (distance) C4'-P energy: -20.784
bonds (distance) P-C4' energy: -17.070
flat angles C4'-P-C4' energy: -30.242
flat angles P-C4'-P energy: -16.642
tors. eta vs tors. theta energy: -27.860
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -594.517263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.517263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.557780 (E_RNA)
where:
Base-Base interactions energy: -422.335
where: short stacking energy: -167.839
Base-Backbone interact. energy: -0.293
local terms energy: -171.929232
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -35.730
flat angles C4'-P-C4' energy: -32.509
flat angles P-C4'-P energy: -26.219
tors. eta vs tors. theta energy: -48.291
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: 2, replica: 4
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -568.922993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.922993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.606691 (E_RNA)
where:
Base-Base interactions energy: -407.153
where: short stacking energy: -160.520
Base-Backbone interact. energy: 0.277
local terms energy: -162.730690
where:
bonds (distance) C4'-P energy: -31.755
bonds (distance) P-C4' energy: -31.851
flat angles C4'-P-C4' energy: -33.047
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -45.167
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: 3, replica: 3
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -563.786230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.786230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.869539 (E_RNA)
where:
Base-Base interactions energy: -411.225
where: short stacking energy: -160.309
Base-Backbone interact. energy: -0.046
local terms energy: -152.598225
where:
bonds (distance) C4'-P energy: -16.110
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -32.644
flat angles P-C4'-P energy: -26.122
tors. eta vs tors. theta energy: -48.170
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: 4, replica: 8
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -555.317047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.317047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.355531 (E_RNA)
where:
Base-Base interactions energy: -405.170
where: short stacking energy: -163.872
Base-Backbone interact. energy: -0.006
local terms energy: -151.179987
where:
bonds (distance) C4'-P energy: -27.057
bonds (distance) P-C4' energy: -29.646
flat angles C4'-P-C4' energy: -27.205
flat angles P-C4'-P energy: -19.069
tors. eta vs tors. theta energy: -48.204
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -555.269242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.269242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.899200 (E_RNA)
where:
Base-Base interactions energy: -398.818
where: short stacking energy: -159.893
Base-Backbone interact. energy: -0.530
local terms energy: -156.551440
where:
bonds (distance) C4'-P energy: -26.131
bonds (distance) P-C4' energy: -29.409
flat angles C4'-P-C4' energy: -32.600
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -47.442
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: 6, replica: 9
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -515.878485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.878485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.293430 (E_RNA)
where:
Base-Base interactions energy: -383.529
where: short stacking energy: -150.408
Base-Backbone interact. energy: 2.154
local terms energy: -134.918383
where:
bonds (distance) C4'-P energy: -22.529
bonds (distance) P-C4' energy: -24.694
flat angles C4'-P-C4' energy: -29.340
flat angles P-C4'-P energy: -20.793
tors. eta vs tors. theta energy: -37.562
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -488.890447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.890447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.762135 (E_RNA)
where:
Base-Base interactions energy: -352.927
where: short stacking energy: -134.526
Base-Backbone interact. energy: 0.103
local terms energy: -142.938471
where:
bonds (distance) C4'-P energy: -24.331
bonds (distance) P-C4' energy: -32.726
flat angles C4'-P-C4' energy: -26.780
flat angles P-C4'-P energy: -18.326
tors. eta vs tors. theta energy: -40.776
Dist. restrs. and SS energy: 6.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -499.225350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.225350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.702560 (E_RNA)
where:
Base-Base interactions energy: -374.334
where: short stacking energy: -136.374
Base-Backbone interact. energy: -0.473
local terms energy: -124.896323
where:
bonds (distance) C4'-P energy: -21.821
bonds (distance) P-C4' energy: -27.952
flat angles C4'-P-C4' energy: -24.851
flat angles P-C4'-P energy: -16.769
tors. eta vs tors. theta energy: -33.503
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: 9, replica: 6
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -470.673134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.673134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.789745 (E_RNA)
where:
Base-Base interactions energy: -350.709
where: short stacking energy: -137.385
Base-Backbone interact. energy: -0.264
local terms energy: -123.816787
where:
bonds (distance) C4'-P energy: -14.637
bonds (distance) P-C4' energy: -29.462
flat angles C4'-P-C4' energy: -24.564
flat angles P-C4'-P energy: -22.465
tors. eta vs tors. theta energy: -32.688
Dist. restrs. and SS energy: 4.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -430.972811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.972811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.958138 (E_RNA)
where:
Base-Base interactions energy: -323.532
where: short stacking energy: -118.139
Base-Backbone interact. energy: -0.006
local terms energy: -108.420381
where:
bonds (distance) C4'-P energy: -22.863
bonds (distance) P-C4' energy: -22.725
flat angles C4'-P-C4' energy: -18.393
flat angles P-C4'-P energy: -15.868
tors. eta vs tors. theta energy: -28.571
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: 1, replica: 4
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -581.445628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.445628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.578650 (E_RNA)
where:
Base-Base interactions energy: -415.826
where: short stacking energy: -163.264
Base-Backbone interact. energy: -0.505
local terms energy: -165.247899
where:
bonds (distance) C4'-P energy: -26.839
bonds (distance) P-C4' energy: -29.473
flat angles C4'-P-C4' energy: -31.814
flat angles P-C4'-P energy: -27.130
tors. eta vs tors. theta energy: -49.991
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -584.331333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.331333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.420562 (E_RNA)
where:
Base-Base interactions energy: -423.587
where: short stacking energy: -166.558
Base-Backbone interact. energy: -0.001
local terms energy: -160.832451
where:
bonds (distance) C4'-P energy: -25.555
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -30.780
flat angles P-C4'-P energy: -23.954
tors. eta vs tors. theta energy: -50.599
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: 8
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -557.145184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.145184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.449151 (E_RNA)
where:
Base-Base interactions energy: -415.587
where: short stacking energy: -157.143
Base-Backbone interact. energy: -0.103
local terms energy: -143.145208
where:
bonds (distance) C4'-P energy: -19.438
bonds (distance) P-C4' energy: -29.966
flat angles C4'-P-C4' energy: -31.772
flat angles P-C4'-P energy: -18.867
tors. eta vs tors. theta energy: -43.102
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -561.768027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.768027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.124563 (E_RNA)
where:
Base-Base interactions energy: -411.687
where: short stacking energy: -157.823
Base-Backbone interact. energy: -0.016
local terms energy: -150.421996
where:
bonds (distance) C4'-P energy: -29.323
bonds (distance) P-C4' energy: -22.052
flat angles C4'-P-C4' energy: -28.186
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -49.351
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: 7
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -557.167243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.167243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.305952 (E_RNA)
where:
Base-Base interactions energy: -412.766
where: short stacking energy: -170.405
Base-Backbone interact. energy: -0.251
local terms energy: -144.288310
where:
bonds (distance) C4'-P energy: -20.776
bonds (distance) P-C4' energy: -16.489
flat angles C4'-P-C4' energy: -33.526
flat angles P-C4'-P energy: -24.737
tors. eta vs tors. theta energy: -48.760
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: 6, replica: 9
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -505.662792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.662792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.837321 (E_RNA)
where:
Base-Base interactions energy: -386.293
where: short stacking energy: -143.537
Base-Backbone interact. energy: -0.066
local terms energy: -119.478378
where:
bonds (distance) C4'-P energy: -12.253
bonds (distance) P-C4' energy: -21.108
flat angles C4'-P-C4' energy: -28.097
flat angles P-C4'-P energy: -21.610
tors. eta vs tors. theta energy: -36.410
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: 7, replica: 2
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -489.749341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.749341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.928195 (E_RNA)
where:
Base-Base interactions energy: -359.027
where: short stacking energy: -133.447
Base-Backbone interact. energy: -0.422
local terms energy: -134.478798
where:
bonds (distance) C4'-P energy: -22.488
bonds (distance) P-C4' energy: -20.866
flat angles C4'-P-C4' energy: -29.892
flat angles P-C4'-P energy: -24.613
tors. eta vs tors. theta energy: -36.620
Dist. restrs. and SS energy: 4.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -486.965815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.965815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.194520 (E_RNA)
where:
Base-Base interactions energy: -363.103
where: short stacking energy: -136.386
Base-Backbone interact. energy: -0.520
local terms energy: -124.571620
where:
bonds (distance) C4'-P energy: -23.913
bonds (distance) P-C4' energy: -24.162
flat angles C4'-P-C4' energy: -25.060
flat angles P-C4'-P energy: -18.093
tors. eta vs tors. theta energy: -33.344
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -434.541758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.541758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.083804 (E_RNA)
where:
Base-Base interactions energy: -331.363
where: short stacking energy: -116.892
Base-Backbone interact. energy: 4.540
local terms energy: -111.260803
where:
bonds (distance) C4'-P energy: -15.011
bonds (distance) P-C4' energy: -22.523
flat angles C4'-P-C4' energy: -23.550
flat angles P-C4'-P energy: -18.474
tors. eta vs tors. theta energy: -31.703
Dist. restrs. and SS energy: 3.542 (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: 6
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -471.391207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.391207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.889088 (E_RNA)
where:
Base-Base interactions energy: -346.491
where: short stacking energy: -126.172
Base-Backbone interact. energy: 1.784
local terms energy: -131.181983
where:
bonds (distance) C4'-P energy: -22.749
bonds (distance) P-C4' energy: -24.204
flat angles C4'-P-C4' energy: -27.461
flat angles P-C4'-P energy: -20.670
tors. eta vs tors. theta energy: -36.099
Dist. restrs. and SS energy: 4.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -576.652541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.652541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.890885 (E_RNA)
where:
Base-Base interactions energy: -417.850
where: short stacking energy: -163.640
Base-Backbone interact. energy: -0.543
local terms energy: -158.497366
where:
bonds (distance) C4'-P energy: -24.564
bonds (distance) P-C4' energy: -31.988
flat angles C4'-P-C4' energy: -33.251
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -47.615
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -583.165063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.165063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.416051 (E_RNA)
where:
Base-Base interactions energy: -421.030
where: short stacking energy: -171.073
Base-Backbone interact. energy: -0.005
local terms energy: -162.380585
where:
bonds (distance) C4'-P energy: -27.430
bonds (distance) P-C4' energy: -24.436
flat angles C4'-P-C4' energy: -32.816
flat angles P-C4'-P energy: -25.387
tors. eta vs tors. theta energy: -52.312
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -546.023317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.023317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.336314 (E_RNA)
where:
Base-Base interactions energy: -395.942
where: short stacking energy: -151.602
Base-Backbone interact. energy: -0.068
local terms energy: -150.326563
where:
bonds (distance) C4'-P energy: -27.161
bonds (distance) P-C4' energy: -26.298
flat angles C4'-P-C4' energy: -29.139
flat angles P-C4'-P energy: -25.089
tors. eta vs tors. theta energy: -42.639
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: 4, replica: 7
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -569.842068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.842068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.144404 (E_RNA)
where:
Base-Base interactions energy: -416.442
where: short stacking energy: -163.955
Base-Backbone interact. energy: -0.284
local terms energy: -155.898294
where:
bonds (distance) C4'-P energy: -26.670
bonds (distance) P-C4' energy: -28.450
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -22.976
tors. eta vs tors. theta energy: -47.837
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.480 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -553.272580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.272580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.026028 (E_RNA)
where:
Base-Base interactions energy: -408.808
where: short stacking energy: -162.978
Base-Backbone interact. energy: -0.004
local terms energy: -148.061605
where:
bonds (distance) C4'-P energy: -24.703
bonds (distance) P-C4' energy: -25.252
flat angles C4'-P-C4' energy: -27.615
flat angles P-C4'-P energy: -21.603
tors. eta vs tors. theta energy: -48.889
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.848 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -522.298086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.298086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.078454 (E_RNA)
where:
Base-Base interactions energy: -385.890
where: short stacking energy: -150.015
Base-Backbone interact. energy: 1.701
local terms energy: -138.889073
where:
bonds (distance) C4'-P energy: -22.824
bonds (distance) P-C4' energy: -23.529
flat angles C4'-P-C4' energy: -32.384
flat angles P-C4'-P energy: -21.347
tors. eta vs tors. theta energy: -38.805
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -493.732390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.732390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.939919 (E_RNA)
where:
Base-Base interactions energy: -371.286
where: short stacking energy: -140.976
Base-Backbone interact. energy: 6.043
local terms energy: -129.696616
where:
bonds (distance) C4'-P energy: -27.345
bonds (distance) P-C4' energy: -19.647
flat angles C4'-P-C4' energy: -26.018
flat angles P-C4'-P energy: -20.364
tors. eta vs tors. theta energy: -36.322
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -489.162115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.162115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.623950 (E_RNA)
where:
Base-Base interactions energy: -366.517
where: short stacking energy: -140.007
Base-Backbone interact. energy: -0.423
local terms energy: -123.683581
where:
bonds (distance) C4'-P energy: -19.844
bonds (distance) P-C4' energy: -25.347
flat angles C4'-P-C4' energy: -24.641
flat angles P-C4'-P energy: -16.559
tors. eta vs tors. theta energy: -37.293
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -442.949530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.949530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.878401 (E_RNA)
where:
Base-Base interactions energy: -319.758
where: short stacking energy: -123.308
Base-Backbone interact. energy: -1.095
local terms energy: -125.025359
where:
bonds (distance) C4'-P energy: -30.698
bonds (distance) P-C4' energy: -21.654
flat angles C4'-P-C4' energy: -28.440
flat angles P-C4'-P energy: -16.778
tors. eta vs tors. theta energy: -27.454
Dist. restrs. and SS energy: 2.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -454.596701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.596701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.673324 (E_RNA)
where:
Base-Base interactions energy: -345.149
where: short stacking energy: -127.646
Base-Backbone interact. energy: -0.923
local terms energy: -110.601456
where:
bonds (distance) C4'-P energy: -11.099
bonds (distance) P-C4' energy: -27.848
flat angles C4'-P-C4' energy: -22.879
flat angles P-C4'-P energy: -19.813
tors. eta vs tors. theta energy: -28.963
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -594.299608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.299608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.542298 (E_RNA)
where:
Base-Base interactions energy: -425.638
where: short stacking energy: -169.955
Base-Backbone interact. energy: -0.572
local terms energy: -168.332915
where:
bonds (distance) C4'-P energy: -30.251
bonds (distance) P-C4' energy: -29.715
flat angles C4'-P-C4' energy: -33.272
flat angles P-C4'-P energy: -24.724
tors. eta vs tors. theta energy: -50.370
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -579.620978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.620978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.060618 (E_RNA)
where:
Base-Base interactions energy: -422.102
where: short stacking energy: -167.518
Base-Backbone interact. energy: -0.007
local terms energy: -157.951569
where:
bonds (distance) C4'-P energy: -21.742
bonds (distance) P-C4' energy: -27.430
flat angles C4'-P-C4' energy: -32.366
flat angles P-C4'-P energy: -26.506
tors. eta vs tors. theta energy: -49.907
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -566.997671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.997671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.233693 (E_RNA)
where:
Base-Base interactions energy: -414.290
where: short stacking energy: -170.839
Base-Backbone interact. energy: -0.002
local terms energy: -153.836736
where:
bonds (distance) C4'-P energy: -23.643
bonds (distance) P-C4' energy: -28.114
flat angles C4'-P-C4' energy: -31.398
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -49.830
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -551.724518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.724518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.989268 (E_RNA)
where:
Base-Base interactions energy: -406.290
where: short stacking energy: -159.119
Base-Backbone interact. energy: -0.581
local terms energy: -145.118730
where:
bonds (distance) C4'-P energy: -19.205
bonds (distance) P-C4' energy: -26.829
flat angles C4'-P-C4' energy: -31.158
flat angles P-C4'-P energy: -19.665
tors. eta vs tors. theta energy: -48.262
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: 5, replica: 3
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -559.345961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.345961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.763255 (E_RNA)
where:
Base-Base interactions energy: -404.900
where: short stacking energy: -163.612
Base-Backbone interact. energy: -0.001
local terms energy: -154.862292
where:
bonds (distance) C4'-P energy: -26.227
bonds (distance) P-C4' energy: -24.041
flat angles C4'-P-C4' energy: -32.104
flat angles P-C4'-P energy: -24.384
tors. eta vs tors. theta energy: -48.106
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -516.028860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.028860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.775910 (E_RNA)
where:
Base-Base interactions energy: -382.235
where: short stacking energy: -142.178
Base-Backbone interact. energy: -1.626
local terms energy: -132.914187
where:
bonds (distance) C4'-P energy: -23.434
bonds (distance) P-C4' energy: -29.661
flat angles C4'-P-C4' energy: -26.332
flat angles P-C4'-P energy: -20.827
tors. eta vs tors. theta energy: -32.661
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -500.851867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.851867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.329861 (E_RNA)
where:
Base-Base interactions energy: -369.986
where: short stacking energy: -138.963
Base-Backbone interact. energy: 0.013
local terms energy: -131.356682
where:
bonds (distance) C4'-P energy: -25.469
bonds (distance) P-C4' energy: -24.092
flat angles C4'-P-C4' energy: -28.677
flat angles P-C4'-P energy: -17.431
tors. eta vs tors. theta energy: -35.688
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: 350
Temperature: 1.250000
Total energy: -485.430638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.430638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.319912 (E_RNA)
where:
Base-Base interactions energy: -360.667
where: short stacking energy: -132.323
Base-Backbone interact. energy: -0.031
local terms energy: -125.621137
where:
bonds (distance) C4'-P energy: -24.447
bonds (distance) P-C4' energy: -21.401
flat angles C4'-P-C4' energy: -28.141
flat angles P-C4'-P energy: -18.944
tors. eta vs tors. theta energy: -32.689
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -466.071221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.071221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.434934 (E_RNA)
where:
Base-Base interactions energy: -341.088
where: short stacking energy: -125.212
Base-Backbone interact. energy: -0.945
local terms energy: -130.185809
where:
bonds (distance) C4'-P energy: -21.630
bonds (distance) P-C4' energy: -27.245
flat angles C4'-P-C4' energy: -26.407
flat angles P-C4'-P energy: -19.538
tors. eta vs tors. theta energy: -35.366
Dist. restrs. and SS energy: 4.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -433.939369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.939369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.268871 (E_RNA)
where:
Base-Base interactions energy: -317.948
where: short stacking energy: -116.319
Base-Backbone interact. energy: -0.483
local terms energy: -116.837120
where:
bonds (distance) C4'-P energy: -23.320
bonds (distance) P-C4' energy: -22.933
flat angles C4'-P-C4' energy: -28.117
flat angles P-C4'-P energy: -11.199
tors. eta vs tors. theta energy: -31.268
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -587.670703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.670703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.885620 (E_RNA)
where:
Base-Base interactions energy: -423.262
where: short stacking energy: -165.849
Base-Backbone interact. energy: -0.055
local terms energy: -164.568365
where:
bonds (distance) C4'-P energy: -27.427
bonds (distance) P-C4' energy: -27.667
flat angles C4'-P-C4' energy: -32.374
flat angles P-C4'-P energy: -26.381
tors. eta vs tors. theta energy: -50.719
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -590.103671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.103671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.215930 (E_RNA)
where:
Base-Base interactions energy: -427.681
where: short stacking energy: -169.363
Base-Backbone interact. energy: -0.004
local terms energy: -162.530596
where:
bonds (distance) C4'-P energy: -28.082
bonds (distance) P-C4' energy: -24.322
flat angles C4'-P-C4' energy: -33.955
flat angles P-C4'-P energy: -25.987
tors. eta vs tors. theta energy: -50.185
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: 4
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -563.386975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.386975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.608383 (E_RNA)
where:
Base-Base interactions energy: -409.350
where: short stacking energy: -163.582
Base-Backbone interact. energy: -0.080
local terms energy: -154.179027
where:
bonds (distance) C4'-P energy: -24.239
bonds (distance) P-C4' energy: -30.236
flat angles C4'-P-C4' energy: -28.519
flat angles P-C4'-P energy: -23.481
tors. eta vs tors. theta energy: -47.704
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -566.785887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.785887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.194089 (E_RNA)
where:
Base-Base interactions energy: -407.521
where: short stacking energy: -160.998
Base-Backbone interact. energy: -0.011
local terms energy: -160.102810
where:
bonds (distance) C4'-P energy: -22.646
bonds (distance) P-C4' energy: -34.567
flat angles C4'-P-C4' energy: -33.499
flat angles P-C4'-P energy: -20.934
tors. eta vs tors. theta energy: -48.458
Dist. restrs. and SS energy: 0.408 (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: 3
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -549.540976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.540976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.012414 (E_RNA)
where:
Base-Base interactions energy: -398.476
where: short stacking energy: -158.186
Base-Backbone interact. energy: 0.413
local terms energy: -151.949348
where:
bonds (distance) C4'-P energy: -26.469
bonds (distance) P-C4' energy: -24.541
flat angles C4'-P-C4' energy: -30.351
flat angles P-C4'-P energy: -26.027
tors. eta vs tors. theta energy: -44.562
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -500.334978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.334978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.768867 (E_RNA)
where:
Base-Base interactions energy: -369.697
where: short stacking energy: -139.328
Base-Backbone interact. energy: 2.552
local terms energy: -133.624098
where:
bonds (distance) C4'-P energy: -24.566
bonds (distance) P-C4' energy: -26.571
flat angles C4'-P-C4' energy: -25.192
flat angles P-C4'-P energy: -18.758
tors. eta vs tors. theta energy: -38.538
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: 2
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -506.730094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.730094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.595403 (E_RNA)
where:
Base-Base interactions energy: -372.762
where: short stacking energy: -147.237
Base-Backbone interact. energy: -0.840
local terms energy: -136.993266
where:
bonds (distance) C4'-P energy: -27.679
bonds (distance) P-C4' energy: -26.342
flat angles C4'-P-C4' energy: -26.771
flat angles P-C4'-P energy: -22.316
tors. eta vs tors. theta energy: -33.885
Dist. restrs. and SS energy: 3.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -486.669832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.669832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.224991 (E_RNA)
where:
Base-Base interactions energy: -363.248
where: short stacking energy: -136.235
Base-Backbone interact. energy: 1.899
local terms energy: -128.875591
where:
bonds (distance) C4'-P energy: -19.043
bonds (distance) P-C4' energy: -26.260
flat angles C4'-P-C4' energy: -30.688
flat angles P-C4'-P energy: -16.268
tors. eta vs tors. theta energy: -36.616
Dist. restrs. and SS energy: 3.555 (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: 351
Temperature: 1.300000
Total energy: -486.125869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.125869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.813729 (E_RNA)
where:
Base-Base interactions energy: -351.624
where: short stacking energy: -131.642
Base-Backbone interact. energy: 2.741
local terms energy: -138.894504
where:
bonds (distance) C4'-P energy: -23.520
bonds (distance) P-C4' energy: -27.372
flat angles C4'-P-C4' energy: -26.230
flat angles P-C4'-P energy: -24.954
tors. eta vs tors. theta energy: -36.819
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -434.261801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.261801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.967777 (E_RNA)
where:
Base-Base interactions energy: -329.260
where: short stacking energy: -123.288
Base-Backbone interact. energy: -0.252
local terms energy: -106.455862
where:
bonds (distance) C4'-P energy: -16.059
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -24.788
flat angles P-C4'-P energy: -13.642
tors. eta vs tors. theta energy: -32.422
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: 7
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -586.310886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.310886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.597175 (E_RNA)
where:
Base-Base interactions energy: -420.068
where: short stacking energy: -167.929
Base-Backbone interact. energy: -0.006
local terms energy: -166.577965
where:
bonds (distance) C4'-P energy: -26.136
bonds (distance) P-C4' energy: -32.128
flat angles C4'-P-C4' energy: -34.250
flat angles P-C4'-P energy: -23.800
tors. eta vs tors. theta energy: -50.264
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -578.659293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.659293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.015064 (E_RNA)
where:
Base-Base interactions energy: -417.217
where: short stacking energy: -166.565
Base-Backbone interact. energy: -0.295
local terms energy: -161.503023
where:
bonds (distance) C4'-P energy: -21.748
bonds (distance) P-C4' energy: -29.491
flat angles C4'-P-C4' energy: -33.001
flat angles P-C4'-P energy: -24.592
tors. eta vs tors. theta energy: -52.671
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: 8
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -567.114336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.114336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.427633 (E_RNA)
where:
Base-Base interactions energy: -409.203
where: short stacking energy: -161.066
Base-Backbone interact. energy: -0.243
local terms energy: -157.982034
where:
bonds (distance) C4'-P energy: -29.959
bonds (distance) P-C4' energy: -30.155
flat angles C4'-P-C4' energy: -29.974
flat angles P-C4'-P energy: -19.640
tors. eta vs tors. theta energy: -48.254
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: 4, replica: 4
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -575.116814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.116814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.251797 (E_RNA)
where:
Base-Base interactions energy: -411.775
where: short stacking energy: -164.557
Base-Backbone interact. energy: -0.000
local terms energy: -163.476196
where:
bonds (distance) C4'-P energy: -31.711
bonds (distance) P-C4' energy: -27.607
flat angles C4'-P-C4' energy: -30.946
flat angles P-C4'-P energy: -24.462
tors. eta vs tors. theta energy: -48.750
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -553.613932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.613932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.346023 (E_RNA)
where:
Base-Base interactions energy: -394.083
where: short stacking energy: -150.984
Base-Backbone interact. energy: -0.022
local terms energy: -161.363386
where:
bonds (distance) C4'-P energy: -28.434
bonds (distance) P-C4' energy: -29.681
flat angles C4'-P-C4' energy: -35.282
flat angles P-C4'-P energy: -21.833
tors. eta vs tors. theta energy: -46.133
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -514.219074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.219074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.407083 (E_RNA)
where:
Base-Base interactions energy: -377.230
where: short stacking energy: -144.574
Base-Backbone interact. energy: 1.686
local terms energy: -138.862300
where:
bonds (distance) C4'-P energy: -23.350
bonds (distance) P-C4' energy: -27.784
flat angles C4'-P-C4' energy: -31.384
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -37.226
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: 7, replica: 2
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -505.385740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.385740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.869680 (E_RNA)
where:
Base-Base interactions energy: -372.827
where: short stacking energy: -139.320
Base-Backbone interact. energy: -1.091
local terms energy: -131.952139
where:
bonds (distance) C4'-P energy: -24.217
bonds (distance) P-C4' energy: -25.063
flat angles C4'-P-C4' energy: -26.310
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -34.006
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -486.741082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.741082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.467408 (E_RNA)
where:
Base-Base interactions energy: -356.866
where: short stacking energy: -140.149
Base-Backbone interact. energy: 2.508
local terms energy: -135.495888
where:
bonds (distance) C4'-P energy: -23.540
bonds (distance) P-C4' energy: -22.534
flat angles C4'-P-C4' energy: -28.304
flat angles P-C4'-P energy: -24.030
tors. eta vs tors. theta energy: -37.087
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.386 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -489.581856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.581856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.242967 (E_RNA)
where:
Base-Base interactions energy: -367.852
where: short stacking energy: -130.178
Base-Backbone interact. energy: -0.376
local terms energy: -124.014498
where:
bonds (distance) C4'-P energy: -23.552
bonds (distance) P-C4' energy: -21.400
flat angles C4'-P-C4' energy: -25.888
flat angles P-C4'-P energy: -18.045
tors. eta vs tors. theta energy: -35.130
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -420.986788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.986788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.254999 (E_RNA)
where:
Base-Base interactions energy: -325.203
where: short stacking energy: -123.493
Base-Backbone interact. energy: 0.227
local terms energy: -101.279027
where:
bonds (distance) C4'-P energy: -17.336
bonds (distance) P-C4' energy: -23.398
flat angles C4'-P-C4' energy: -17.968
flat angles P-C4'-P energy: -17.760
tors. eta vs tors. theta energy: -24.817
Dist. restrs. and SS energy: 5.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -592.925906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.925906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.207310 (E_RNA)
where:
Base-Base interactions energy: -427.002
where: short stacking energy: -170.548
Base-Backbone interact. energy: -0.004
local terms energy: -166.201176
where:
bonds (distance) C4'-P energy: -26.235
bonds (distance) P-C4' energy: -30.607
flat angles C4'-P-C4' energy: -35.692
flat angles P-C4'-P energy: -24.517
tors. eta vs tors. theta energy: -49.150
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -578.783873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.783873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.953552 (E_RNA)
where:
Base-Base interactions energy: -421.777
where: short stacking energy: -167.357
Base-Backbone interact. energy: -0.017
local terms energy: -157.159316
where:
bonds (distance) C4'-P energy: -26.098
bonds (distance) P-C4' energy: -28.947
flat angles C4'-P-C4' energy: -29.928
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -50.160
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -559.502024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.502024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.852675 (E_RNA)
where:
Base-Base interactions energy: -414.152
where: short stacking energy: -155.620
Base-Backbone interact. energy: -0.281
local terms energy: -146.186684
where:
bonds (distance) C4'-P energy: -17.642
bonds (distance) P-C4' energy: -28.807
flat angles C4'-P-C4' energy: -30.236
flat angles P-C4'-P energy: -22.749
tors. eta vs tors. theta energy: -46.753
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -550.552637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.552637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.738334 (E_RNA)
where:
Base-Base interactions energy: -406.991
where: short stacking energy: -163.840
Base-Backbone interact. energy: -0.043
local terms energy: -143.704535
where:
bonds (distance) C4'-P energy: -24.802
bonds (distance) P-C4' energy: -21.789
flat angles C4'-P-C4' energy: -30.919
flat angles P-C4'-P energy: -19.771
tors. eta vs tors. theta energy: -46.423
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: 4
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -553.701911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.701911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.795801 (E_RNA)
where:
Base-Base interactions energy: -402.542
where: short stacking energy: -155.402
Base-Backbone interact. energy: -0.001
local terms energy: -153.202227
where:
bonds (distance) C4'-P energy: -24.796
bonds (distance) P-C4' energy: -24.749
flat angles C4'-P-C4' energy: -33.608
flat angles P-C4'-P energy: -23.749
tors. eta vs tors. theta energy: -46.300
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -502.464150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.464150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.820031 (E_RNA)
where:
Base-Base interactions energy: -378.624
where: short stacking energy: -141.290
Base-Backbone interact. energy: -0.551
local terms energy: -123.645175
where:
bonds (distance) C4'-P energy: -26.186
bonds (distance) P-C4' energy: -27.351
flat angles C4'-P-C4' energy: -26.502
flat angles P-C4'-P energy: -12.316
tors. eta vs tors. theta energy: -31.289
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -516.736395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.736395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.466883 (E_RNA)
where:
Base-Base interactions energy: -386.625
where: short stacking energy: -147.737
Base-Backbone interact. energy: -1.250
local terms energy: -129.591359
where:
bonds (distance) C4'-P energy: -13.949
bonds (distance) P-C4' energy: -28.351
flat angles C4'-P-C4' energy: -28.296
flat angles P-C4'-P energy: -24.968
tors. eta vs tors. theta energy: -34.027
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: 8, replica: 10
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -494.089768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.089768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.530892 (E_RNA)
where:
Base-Base interactions energy: -361.885
where: short stacking energy: -134.294
Base-Backbone interact. energy: 1.401
local terms energy: -134.047406
where:
bonds (distance) C4'-P energy: -19.664
bonds (distance) P-C4' energy: -28.536
flat angles C4'-P-C4' energy: -29.093
flat angles P-C4'-P energy: -20.593
tors. eta vs tors. theta energy: -36.162
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: 9, replica: 6
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -469.755776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.755776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.123568 (E_RNA)
where:
Base-Base interactions energy: -349.467
where: short stacking energy: -125.306
Base-Backbone interact. energy: -0.902
local terms energy: -122.754977
where:
bonds (distance) C4'-P energy: -26.335
bonds (distance) P-C4' energy: -12.315
flat angles C4'-P-C4' energy: -32.928
flat angles P-C4'-P energy: -20.146
tors. eta vs tors. theta energy: -31.031
Dist. restrs. and SS energy: 3.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -441.222702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.222702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.414312 (E_RNA)
where:
Base-Base interactions energy: -334.508
where: short stacking energy: -132.541
Base-Backbone interact. energy: 0.293
local terms energy: -112.198617
where:
bonds (distance) C4'-P energy: -20.753
bonds (distance) P-C4' energy: -11.785
flat angles C4'-P-C4' energy: -28.532
flat angles P-C4'-P energy: -18.900
tors. eta vs tors. theta energy: -32.228
Dist. restrs. and SS energy: 5.192 (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: 7
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -583.021787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.021787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.122249 (E_RNA)
where:
Base-Base interactions energy: -412.832
where: short stacking energy: -161.734
Base-Backbone interact. energy: -0.008
local terms energy: -170.282997
where:
bonds (distance) C4'-P energy: -28.544
bonds (distance) P-C4' energy: -31.293
flat angles C4'-P-C4' energy: -36.357
flat angles P-C4'-P energy: -27.122
tors. eta vs tors. theta energy: -46.967
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: 8
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -572.942171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.942171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.223143 (E_RNA)
where:
Base-Base interactions energy: -419.441
where: short stacking energy: -166.996
Base-Backbone interact. energy: 0.842
local terms energy: -154.624596
where:
bonds (distance) C4'-P energy: -26.207
bonds (distance) P-C4' energy: -24.250
flat angles C4'-P-C4' energy: -32.075
flat angles P-C4'-P energy: -23.419
tors. eta vs tors. theta energy: -48.673
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: 354
Temperature: 1.000000
Total energy: -557.848771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.848771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.008825 (E_RNA)
where:
Base-Base interactions energy: -411.855
where: short stacking energy: -164.605
Base-Backbone interact. energy: -0.003
local terms energy: -146.624170
where:
bonds (distance) C4'-P energy: -21.122
bonds (distance) P-C4' energy: -28.430
flat angles C4'-P-C4' energy: -29.056
flat angles P-C4'-P energy: -20.312
tors. eta vs tors. theta energy: -47.706
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -552.617370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.617370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.784986 (E_RNA)
where:
Base-Base interactions energy: -409.858
where: short stacking energy: -160.909
Base-Backbone interact. energy: -0.013
local terms energy: -143.215522
where:
bonds (distance) C4'-P energy: -21.294
bonds (distance) P-C4' energy: -22.283
flat angles C4'-P-C4' energy: -31.624
flat angles P-C4'-P energy: -22.230
tors. eta vs tors. theta energy: -45.785
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -517.169660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.169660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.429199 (E_RNA)
where:
Base-Base interactions energy: -381.294
where: short stacking energy: -142.562
Base-Backbone interact. energy: 0.264
local terms energy: -136.399266
where:
bonds (distance) C4'-P energy: -23.717
bonds (distance) P-C4' energy: -29.093
flat angles C4'-P-C4' energy: -30.011
flat angles P-C4'-P energy: -20.304
tors. eta vs tors. theta energy: -33.273
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -537.657283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.657283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.048839 (E_RNA)
where:
Base-Base interactions energy: -387.442
where: short stacking energy: -146.134
Base-Backbone interact. energy: -0.020
local terms energy: -150.586509
where:
bonds (distance) C4'-P energy: -24.224
bonds (distance) P-C4' energy: -27.159
flat angles C4'-P-C4' energy: -33.753
flat angles P-C4'-P energy: -22.546
tors. eta vs tors. theta energy: -42.904
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -489.414279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.414279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.814812 (E_RNA)
where:
Base-Base interactions energy: -362.212
where: short stacking energy: -138.047
Base-Backbone interact. energy: 0.226
local terms energy: -128.828951
where:
bonds (distance) C4'-P energy: -21.533
bonds (distance) P-C4' energy: -27.215
flat angles C4'-P-C4' energy: -27.199
flat angles P-C4'-P energy: -19.639
tors. eta vs tors. theta energy: -33.243
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: 8, replica: 9
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -490.725175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.725175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.221780 (E_RNA)
where:
Base-Base interactions energy: -363.625
where: short stacking energy: -135.527
Base-Backbone interact. energy: -1.404
local terms energy: -131.192940
where:
bonds (distance) C4'-P energy: -24.959
bonds (distance) P-C4' energy: -25.473
flat angles C4'-P-C4' energy: -28.076
flat angles P-C4'-P energy: -18.321
tors. eta vs tors. theta energy: -34.364
Dist. restrs. and SS energy: 5.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -465.695930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.695930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.507195 (E_RNA)
where:
Base-Base interactions energy: -353.937
where: short stacking energy: -129.172
Base-Backbone interact. energy: -1.209
local terms energy: -115.361270
where:
bonds (distance) C4'-P energy: -19.565
bonds (distance) P-C4' energy: -20.880
flat angles C4'-P-C4' energy: -25.688
flat angles P-C4'-P energy: -15.316
tors. eta vs tors. theta energy: -33.912
Dist. restrs. and SS energy: 4.811 (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: 6
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -465.699840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.699840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.322663 (E_RNA)
where:
Base-Base interactions energy: -338.905
where: short stacking energy: -126.018
Base-Backbone interact. energy: -1.193
local terms energy: -130.224398
where:
bonds (distance) C4'-P energy: -20.732
bonds (distance) P-C4' energy: -28.850
flat angles C4'-P-C4' energy: -23.371
flat angles P-C4'-P energy: -24.568
tors. eta vs tors. theta energy: -32.704
Dist. restrs. and SS energy: 4.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -585.130897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.130897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.254497 (E_RNA)
where:
Base-Base interactions energy: -415.867
where: short stacking energy: -162.420
Base-Backbone interact. energy: -0.414
local terms energy: -168.973493
where:
bonds (distance) C4'-P energy: -27.787
bonds (distance) P-C4' energy: -31.315
flat angles C4'-P-C4' energy: -34.294
flat angles P-C4'-P energy: -26.383
tors. eta vs tors. theta energy: -49.194
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: 355
Temperature: 0.950000
Total energy: -578.996984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.996984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.246581 (E_RNA)
where:
Base-Base interactions energy: -421.453
where: short stacking energy: -167.236
Base-Backbone interact. energy: -0.004
local terms energy: -157.789226
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -24.598
flat angles C4'-P-C4' energy: -33.194
flat angles P-C4'-P energy: -22.962
tors. eta vs tors. theta energy: -49.832
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -571.922093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.922093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.158782 (E_RNA)
where:
Base-Base interactions energy: -423.778
where: short stacking energy: -170.835
Base-Backbone interact. energy: -0.026
local terms energy: -148.951252
where:
bonds (distance) C4'-P energy: -27.573
bonds (distance) P-C4' energy: -24.056
flat angles C4'-P-C4' energy: -29.620
flat angles P-C4'-P energy: -19.081
tors. eta vs tors. theta energy: -48.621
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -555.448324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.448324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.643277 (E_RNA)
where:
Base-Base interactions energy: -397.145
where: short stacking energy: -158.521
Base-Backbone interact. energy: -0.001
local terms energy: -158.498019
where:
bonds (distance) C4'-P energy: -30.666
bonds (distance) P-C4' energy: -28.930
flat angles C4'-P-C4' energy: -32.999
flat angles P-C4'-P energy: -19.360
tors. eta vs tors. theta energy: -46.543
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -514.867574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.867574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.115933 (E_RNA)
where:
Base-Base interactions energy: -376.702
where: short stacking energy: -138.565
Base-Backbone interact. energy: -1.076
local terms energy: -137.337867
where:
bonds (distance) C4'-P energy: -20.699
bonds (distance) P-C4' energy: -28.279
flat angles C4'-P-C4' energy: -29.639
flat angles P-C4'-P energy: -21.925
tors. eta vs tors. theta energy: -36.796
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: 4
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -536.188159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.188159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.467209 (E_RNA)
where:
Base-Base interactions energy: -384.731
where: short stacking energy: -145.628
Base-Backbone interact. energy: -0.001
local terms energy: -151.735311
where:
bonds (distance) C4'-P energy: -30.186
bonds (distance) P-C4' energy: -21.100
flat angles C4'-P-C4' energy: -34.834
flat angles P-C4'-P energy: -23.454
tors. eta vs tors. theta energy: -42.163
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -489.570038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.570038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.389729 (E_RNA)
where:
Base-Base interactions energy: -368.266
where: short stacking energy: -137.688
Base-Backbone interact. energy: 5.061
local terms energy: -128.137366
where:
bonds (distance) C4'-P energy: -19.841
bonds (distance) P-C4' energy: -26.127
flat angles C4'-P-C4' energy: -26.466
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -34.290
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -476.564517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.564517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.202650 (E_RNA)
where:
Base-Base interactions energy: -344.728
where: short stacking energy: -125.613
Base-Backbone interact. energy: -0.310
local terms energy: -132.165113
where:
bonds (distance) C4'-P energy: -29.605
bonds (distance) P-C4' energy: -27.742
flat angles C4'-P-C4' energy: -24.023
flat angles P-C4'-P energy: -18.849
tors. eta vs tors. theta energy: -31.947
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: 9
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -488.031574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.031574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.490330 (E_RNA)
where:
Base-Base interactions energy: -363.201
where: short stacking energy: -133.201
Base-Backbone interact. energy: 1.122
local terms energy: -126.411523
where:
bonds (distance) C4'-P energy: -26.026
bonds (distance) P-C4' energy: -25.126
flat angles C4'-P-C4' energy: -23.099
flat angles P-C4'-P energy: -16.574
tors. eta vs tors. theta energy: -35.587
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: 355
Temperature: 1.350000
Total energy: -472.747821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.747821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.827173 (E_RNA)
where:
Base-Base interactions energy: -351.016
where: short stacking energy: -125.512
Base-Backbone interact. energy: 0.395
local terms energy: -123.460156
where:
bonds (distance) C4'-P energy: -25.248
bonds (distance) P-C4' energy: -21.372
flat angles C4'-P-C4' energy: -23.442
flat angles P-C4'-P energy: -20.282
tors. eta vs tors. theta energy: -33.116
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -580.639085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.639085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.852599 (E_RNA)
where:
Base-Base interactions energy: -415.150
where: short stacking energy: -159.554
Base-Backbone interact. energy: -0.067
local terms energy: -165.636029
where:
bonds (distance) C4'-P energy: -28.391
bonds (distance) P-C4' energy: -29.785
flat angles C4'-P-C4' energy: -32.719
flat angles P-C4'-P energy: -25.125
tors. eta vs tors. theta energy: -49.615
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: 1
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -571.171643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.171643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.370940 (E_RNA)
where:
Base-Base interactions energy: -418.196
where: short stacking energy: -163.526
Base-Backbone interact. energy: -0.050
local terms energy: -153.124803
where:
bonds (distance) C4'-P energy: -27.594
bonds (distance) P-C4' energy: -30.685
flat angles C4'-P-C4' energy: -28.534
flat angles P-C4'-P energy: -20.040
tors. eta vs tors. theta energy: -46.272
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: 3
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -560.315106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.315106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.476749 (E_RNA)
where:
Base-Base interactions energy: -401.841
where: short stacking energy: -154.255
Base-Backbone interact. energy: -0.018
local terms energy: -158.858222
where:
bonds (distance) C4'-P energy: -20.131
bonds (distance) P-C4' energy: -32.029
flat angles C4'-P-C4' energy: -32.714
flat angles P-C4'-P energy: -25.797
tors. eta vs tors. theta energy: -48.188
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -549.820802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.820802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.018144 (E_RNA)
where:
Base-Base interactions energy: -403.792
where: short stacking energy: -158.007
Base-Backbone interact. energy: -0.008
local terms energy: -148.355037
where:
bonds (distance) C4'-P energy: -23.995
bonds (distance) P-C4' energy: -31.553
flat angles C4'-P-C4' energy: -29.754
flat angles P-C4'-P energy: -18.773
tors. eta vs tors. theta energy: -44.280
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.137 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -557.965141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.965141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.451217 (E_RNA)
where:
Base-Base interactions energy: -405.796
where: short stacking energy: -160.295
Base-Backbone interact. energy: -0.077
local terms energy: -152.578658
where:
bonds (distance) C4'-P energy: -31.393
bonds (distance) P-C4' energy: -21.577
flat angles C4'-P-C4' energy: -30.166
flat angles P-C4'-P energy: -21.828
tors. eta vs tors. theta energy: -47.614
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -503.113062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.113062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.538543 (E_RNA)
where:
Base-Base interactions energy: -367.832
where: short stacking energy: -135.469
Base-Backbone interact. energy: -0.862
local terms energy: -135.845277
where:
bonds (distance) C4'-P energy: -22.433
bonds (distance) P-C4' energy: -21.487
flat angles C4'-P-C4' energy: -28.029
flat angles P-C4'-P energy: -24.875
tors. eta vs tors. theta energy: -39.021
Dist. restrs. and SS energy: 1.425 (S_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: 356
Temperature: 1.200000
Total energy: -478.121127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.121127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.652390 (E_RNA)
where:
Base-Base interactions energy: -352.159
where: short stacking energy: -131.093
Base-Backbone interact. energy: -0.429
local terms energy: -126.141777
where:
bonds (distance) C4'-P energy: -24.591
bonds (distance) P-C4' energy: -25.524
flat angles C4'-P-C4' energy: -28.423
flat angles P-C4'-P energy: -15.167
tors. eta vs tors. theta energy: -32.437
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -471.972927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.972927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.983562 (E_RNA)
where:
Base-Base interactions energy: -353.668
where: short stacking energy: -138.998
Base-Backbone interact. energy: 0.689
local terms energy: -123.004317
where:
bonds (distance) C4'-P energy: -20.546
bonds (distance) P-C4' energy: -22.006
flat angles C4'-P-C4' energy: -26.514
flat angles P-C4'-P energy: -17.968
tors. eta vs tors. theta energy: -35.970
Dist. restrs. and SS energy: 4.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -469.883975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.883975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.690355 (E_RNA)
where:
Base-Base interactions energy: -355.511
where: short stacking energy: -135.875
Base-Backbone interact. energy: -1.787
local terms energy: -114.903954
where:
bonds (distance) C4'-P energy: -22.564
bonds (distance) P-C4' energy: -21.793
flat angles C4'-P-C4' energy: -23.706
flat angles P-C4'-P energy: -11.538
tors. eta vs tors. theta energy: -35.303
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -457.886759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.886759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.859996 (E_RNA)
where:
Base-Base interactions energy: -333.214
where: short stacking energy: -129.909
Base-Backbone interact. energy: 0.022
local terms energy: -130.668653
where:
bonds (distance) C4'-P energy: -24.423
bonds (distance) P-C4' energy: -27.659
flat angles C4'-P-C4' energy: -30.122
flat angles P-C4'-P energy: -16.159
tors. eta vs tors. theta energy: -32.306
Dist. restrs. and SS energy: 5.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -582.878655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.878655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.094088 (E_RNA)
where:
Base-Base interactions energy: -410.098
where: short stacking energy: -159.549
Base-Backbone interact. energy: -0.003
local terms energy: -172.992823
where:
bonds (distance) C4'-P energy: -30.590
bonds (distance) P-C4' energy: -31.087
flat angles C4'-P-C4' energy: -34.571
flat angles P-C4'-P energy: -27.097
tors. eta vs tors. theta energy: -49.648
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -574.239530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.239530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.632102 (E_RNA)
where:
Base-Base interactions energy: -412.332
where: short stacking energy: -161.109
Base-Backbone interact. energy: -0.587
local terms energy: -161.713366
where:
bonds (distance) C4'-P energy: -30.225
bonds (distance) P-C4' energy: -23.787
flat angles C4'-P-C4' energy: -32.502
flat angles P-C4'-P energy: -26.871
tors. eta vs tors. theta energy: -48.329
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -563.347265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.347265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.694220 (E_RNA)
where:
Base-Base interactions energy: -415.089
where: short stacking energy: -161.097
Base-Backbone interact. energy: -0.285
local terms energy: -149.901039
where:
bonds (distance) C4'-P energy: -23.773
bonds (distance) P-C4' energy: -26.402
flat angles C4'-P-C4' energy: -29.997
flat angles P-C4'-P energy: -24.387
tors. eta vs tors. theta energy: -45.342
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -565.914321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.914321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.030158 (E_RNA)
where:
Base-Base interactions energy: -412.343
where: short stacking energy: -163.411
Base-Backbone interact. energy: -0.297
local terms energy: -155.130794
where:
bonds (distance) C4'-P energy: -27.693
bonds (distance) P-C4' energy: -32.552
flat angles C4'-P-C4' energy: -25.272
flat angles P-C4'-P energy: -23.146
tors. eta vs tors. theta energy: -46.467
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -553.981071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.981071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.531695 (E_RNA)
where:
Base-Base interactions energy: -401.099
where: short stacking energy: -155.157
Base-Backbone interact. energy: -0.014
local terms energy: -153.418580
where:
bonds (distance) C4'-P energy: -23.727
bonds (distance) P-C4' energy: -31.467
flat angles C4'-P-C4' energy: -29.376
flat angles P-C4'-P energy: -24.731
tors. eta vs tors. theta energy: -44.117
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -517.587411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.587411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.937829 (E_RNA)
where:
Base-Base interactions energy: -388.460
where: short stacking energy: -144.354
Base-Backbone interact. energy: 0.013
local terms energy: -131.562869
where:
bonds (distance) C4'-P energy: -23.398
bonds (distance) P-C4' energy: -18.420
flat angles C4'-P-C4' energy: -31.136
flat angles P-C4'-P energy: -21.892
tors. eta vs tors. theta energy: -36.717
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -497.985791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.985791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.543016 (E_RNA)
where:
Base-Base interactions energy: -373.966
where: short stacking energy: -141.171
Base-Backbone interact. energy: -0.933
local terms energy: -123.644212
where:
bonds (distance) C4'-P energy: -20.169
bonds (distance) P-C4' energy: -24.892
flat angles C4'-P-C4' energy: -31.554
flat angles P-C4'-P energy: -14.830
tors. eta vs tors. theta energy: -32.198
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: 8, replica: 6
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -480.859786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.859786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.699581 (E_RNA)
where:
Base-Base interactions energy: -353.252
where: short stacking energy: -126.047
Base-Backbone interact. energy: 0.534
local terms energy: -129.446907
where:
bonds (distance) C4'-P energy: -26.080
bonds (distance) P-C4' energy: -28.864
flat angles C4'-P-C4' energy: -26.164
flat angles P-C4'-P energy: -13.403
tors. eta vs tors. theta energy: -34.936
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -470.741785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.741785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.464582 (E_RNA)
where:
Base-Base interactions energy: -343.911
where: short stacking energy: -137.064
Base-Backbone interact. energy: -0.374
local terms energy: -131.179645
where:
bonds (distance) C4'-P energy: -28.765
bonds (distance) P-C4' energy: -19.773
flat angles C4'-P-C4' energy: -30.675
flat angles P-C4'-P energy: -16.982
tors. eta vs tors. theta energy: -34.986
Dist. restrs. and SS energy: 4.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -456.085017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.085017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.527006 (E_RNA)
where:
Base-Base interactions energy: -342.034
where: short stacking energy: -133.835
Base-Backbone interact. energy: 1.851
local terms energy: -117.344327
where:
bonds (distance) C4'-P energy: -10.163
bonds (distance) P-C4' energy: -27.942
flat angles C4'-P-C4' energy: -29.807
flat angles P-C4'-P energy: -12.593
tors. eta vs tors. theta energy: -36.839
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: 1, replica: 1
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -586.804604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.804604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.183336 (E_RNA)
where:
Base-Base interactions energy: -415.769
where: short stacking energy: -164.341
Base-Backbone interact. energy: -0.004
local terms energy: -171.409958
where:
bonds (distance) C4'-P energy: -28.513
bonds (distance) P-C4' energy: -28.685
flat angles C4'-P-C4' energy: -35.559
flat angles P-C4'-P energy: -27.291
tors. eta vs tors. theta energy: -51.361
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: 358
Temperature: 0.950000
Total energy: -580.069938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.069938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.299968 (E_RNA)
where:
Base-Base interactions energy: -421.105
where: short stacking energy: -169.302
Base-Backbone interact. energy: -0.014
local terms energy: -159.181547
where:
bonds (distance) C4'-P energy: -24.136
bonds (distance) P-C4' energy: -25.951
flat angles C4'-P-C4' energy: -32.993
flat angles P-C4'-P energy: -25.335
tors. eta vs tors. theta energy: -50.766
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: 8
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -559.873762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.873762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.127090 (E_RNA)
where:
Base-Base interactions energy: -408.977
where: short stacking energy: -159.160
Base-Backbone interact. energy: -0.446
local terms energy: -150.704636
where:
bonds (distance) C4'-P energy: -23.368
bonds (distance) P-C4' energy: -26.448
flat angles C4'-P-C4' energy: -30.560
flat angles P-C4'-P energy: -22.503
tors. eta vs tors. theta energy: -47.826
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -557.868140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.868140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.252260 (E_RNA)
where:
Base-Base interactions energy: -396.646
where: short stacking energy: -158.610
Base-Backbone interact. energy: -0.057
local terms energy: -161.550979
where:
bonds (distance) C4'-P energy: -29.067
bonds (distance) P-C4' energy: -28.065
flat angles C4'-P-C4' energy: -34.723
flat angles P-C4'-P energy: -22.111
tors. eta vs tors. theta energy: -47.585
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -565.992985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.992985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.329711 (E_RNA)
where:
Base-Base interactions energy: -409.781
where: short stacking energy: -156.779
Base-Backbone interact. energy: -0.269
local terms energy: -156.278999
where:
bonds (distance) C4'-P energy: -25.696
bonds (distance) P-C4' energy: -24.078
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -23.662
tors. eta vs tors. theta energy: -50.484
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -521.622136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.622136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.920890 (E_RNA)
where:
Base-Base interactions energy: -389.511
where: short stacking energy: -147.438
Base-Backbone interact. energy: 1.431
local terms energy: -134.246322
where:
bonds (distance) C4'-P energy: -25.080
bonds (distance) P-C4' energy: -23.095
flat angles C4'-P-C4' energy: -28.000
flat angles P-C4'-P energy: -18.075
tors. eta vs tors. theta energy: -39.996
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -490.744499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.744499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.114100 (E_RNA)
where:
Base-Base interactions energy: -367.899
where: short stacking energy: -135.348
Base-Backbone interact. energy: -0.610
local terms energy: -122.605194
where:
bonds (distance) C4'-P energy: -21.363
bonds (distance) P-C4' energy: -24.935
flat angles C4'-P-C4' energy: -23.572
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -32.671
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: 358
Temperature: 1.250000
Total energy: -480.888859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.888859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.612006 (E_RNA)
where:
Base-Base interactions energy: -349.899
where: short stacking energy: -131.120
Base-Backbone interact. energy: -0.310
local terms energy: -133.626298
where:
bonds (distance) C4'-P energy: -28.098
bonds (distance) P-C4' energy: -22.074
flat angles C4'-P-C4' energy: -26.827
flat angles P-C4'-P energy: -18.198
tors. eta vs tors. theta energy: -38.429
Dist. restrs. and SS energy: 1.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -473.206926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.206926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.346358 (E_RNA)
where:
Base-Base interactions energy: -345.240
where: short stacking energy: -127.572
Base-Backbone interact. energy: -0.903
local terms energy: -130.202738
where:
bonds (distance) C4'-P energy: -21.623
bonds (distance) P-C4' energy: -22.599
flat angles C4'-P-C4' energy: -32.025
flat angles P-C4'-P energy: -21.866
tors. eta vs tors. theta energy: -32.090
Dist. restrs. and SS energy: 3.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -473.972500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.972500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.591266 (E_RNA)
where:
Base-Base interactions energy: -349.958
where: short stacking energy: -130.172
Base-Backbone interact. energy: 1.480
local terms energy: -126.113298
where:
bonds (distance) C4'-P energy: -22.699
bonds (distance) P-C4' energy: -28.049
flat angles C4'-P-C4' energy: -26.610
flat angles P-C4'-P energy: -16.197
tors. eta vs tors. theta energy: -32.558
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -582.542251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.542251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.799563 (E_RNA)
where:
Base-Base interactions energy: -424.663
where: short stacking energy: -169.432
Base-Backbone interact. energy: -0.044
local terms energy: -158.092536
where:
bonds (distance) C4'-P energy: -28.234
bonds (distance) P-C4' energy: -30.368
flat angles C4'-P-C4' energy: -26.419
flat angles P-C4'-P energy: -23.257
tors. eta vs tors. theta energy: -49.814
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -586.792627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.792627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.916066 (E_RNA)
where:
Base-Base interactions energy: -418.739
where: short stacking energy: -173.969
Base-Backbone interact. energy: -0.001
local terms energy: -168.176503
where:
bonds (distance) C4'-P energy: -32.754
bonds (distance) P-C4' energy: -27.935
flat angles C4'-P-C4' energy: -33.919
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -49.697
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -564.104399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.104399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.768206 (E_RNA)
where:
Base-Base interactions energy: -408.149
where: short stacking energy: -165.540
Base-Backbone interact. energy: -0.005
local terms energy: -156.614864
where:
bonds (distance) C4'-P energy: -25.852
bonds (distance) P-C4' energy: -30.193
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -20.632
tors. eta vs tors. theta energy: -47.672
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -574.814885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.814885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.951872 (E_RNA)
where:
Base-Base interactions energy: -413.977
where: short stacking energy: -167.403
Base-Backbone interact. energy: -0.000
local terms energy: -160.974196
where:
bonds (distance) C4'-P energy: -26.270
bonds (distance) P-C4' energy: -28.972
flat angles C4'-P-C4' energy: -30.812
flat angles P-C4'-P energy: -25.452
tors. eta vs tors. theta energy: -49.468
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: 3
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -559.974497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.974497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.155445 (E_RNA)
where:
Base-Base interactions energy: -411.923
where: short stacking energy: -157.503
Base-Backbone interact. energy: -0.030
local terms energy: -148.392344
where:
bonds (distance) C4'-P energy: -28.781
bonds (distance) P-C4' energy: -23.576
flat angles C4'-P-C4' energy: -29.844
flat angles P-C4'-P energy: -21.149
tors. eta vs tors. theta energy: -45.043
Dist. restrs. and SS energy: 0.181 (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: 2
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -504.854166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.854166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.457061 (E_RNA)
where:
Base-Base interactions energy: -368.370
where: short stacking energy: -138.491
Base-Backbone interact. energy: -0.024
local terms energy: -137.063004
where:
bonds (distance) C4'-P energy: -27.398
bonds (distance) P-C4' energy: -25.179
flat angles C4'-P-C4' energy: -27.992
flat angles P-C4'-P energy: -19.614
tors. eta vs tors. theta energy: -36.880
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: 10
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -504.951571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.951571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.141306 (E_RNA)
where:
Base-Base interactions energy: -371.616
where: short stacking energy: -136.352
Base-Backbone interact. energy: -1.775
local terms energy: -133.645198
where:
bonds (distance) C4'-P energy: -22.420
bonds (distance) P-C4' energy: -26.408
flat angles C4'-P-C4' energy: -32.322
flat angles P-C4'-P energy: -16.905
tors. eta vs tors. theta energy: -35.589
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -494.290003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.290003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.903827 (E_RNA)
where:
Base-Base interactions energy: -366.764
where: short stacking energy: -131.033
Base-Backbone interact. energy: 0.872
local terms energy: -129.011394
where:
bonds (distance) C4'-P energy: -18.199
bonds (distance) P-C4' energy: -27.412
flat angles C4'-P-C4' energy: -28.004
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -34.502
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: 9, replica: 6
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -471.427490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.427490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.105252 (E_RNA)
where:
Base-Base interactions energy: -359.695
where: short stacking energy: -127.047
Base-Backbone interact. energy: -0.921
local terms energy: -114.247134
where:
bonds (distance) C4'-P energy: -16.667
bonds (distance) P-C4' energy: -14.129
flat angles C4'-P-C4' energy: -29.540
flat angles P-C4'-P energy: -19.796
tors. eta vs tors. theta energy: -34.116
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.757 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -446.892909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.892909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.620604 (E_RNA)
where:
Base-Base interactions energy: -329.684
where: short stacking energy: -125.046
Base-Backbone interact. energy: 1.195
local terms energy: -123.131930
where:
bonds (distance) C4'-P energy: -20.497
bonds (distance) P-C4' energy: -24.811
flat angles C4'-P-C4' energy: -26.710
flat angles P-C4'-P energy: -17.061
tors. eta vs tors. theta energy: -34.053
Dist. restrs. and SS energy: 4.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -588.092030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.092030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.174829 (E_RNA)
where:
Base-Base interactions energy: -422.281
where: short stacking energy: -168.187
Base-Backbone interact. energy: -0.048
local terms energy: -166.450852
where:
bonds (distance) C4'-P energy: -26.624
bonds (distance) P-C4' energy: -32.131
flat angles C4'-P-C4' energy: -32.416
flat angles P-C4'-P energy: -25.280
tors. eta vs tors. theta energy: -50.001
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -587.487210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.487210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.641358 (E_RNA)
where:
Base-Base interactions energy: -420.795
where: short stacking energy: -168.971
Base-Backbone interact. energy: -0.143
local terms energy: -166.703378
where:
bonds (distance) C4'-P energy: -25.416
bonds (distance) P-C4' energy: -30.853
flat angles C4'-P-C4' energy: -33.146
flat angles P-C4'-P energy: -24.681
tors. eta vs tors. theta energy: -52.608
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: 4
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -565.026882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.026882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.348820 (E_RNA)
where:
Base-Base interactions energy: -413.988
where: short stacking energy: -158.734
Base-Backbone interact. energy: -0.025
local terms energy: -151.336203
where:
bonds (distance) C4'-P energy: -27.717
bonds (distance) P-C4' energy: -20.979
flat angles C4'-P-C4' energy: -29.652
flat angles P-C4'-P energy: -26.220
tors. eta vs tors. theta energy: -46.768
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: 8
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -562.990515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.990515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.368390 (E_RNA)
where:
Base-Base interactions energy: -408.706
where: short stacking energy: -162.307
Base-Backbone interact. energy: -0.013
local terms energy: -154.648603
where:
bonds (distance) C4'-P energy: -26.177
bonds (distance) P-C4' energy: -26.928
flat angles C4'-P-C4' energy: -32.935
flat angles P-C4'-P energy: -20.630
tors. eta vs tors. theta energy: -47.978
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -556.290810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.290810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.643273 (E_RNA)
where:
Base-Base interactions energy: -414.374
where: short stacking energy: -164.327
Base-Backbone interact. energy: -0.004
local terms energy: -142.265229
where:
bonds (distance) C4'-P energy: -23.502
bonds (distance) P-C4' energy: -19.748
flat angles C4'-P-C4' energy: -29.742
flat angles P-C4'-P energy: -20.375
tors. eta vs tors. theta energy: -48.898
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -521.565197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.565197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.950349 (E_RNA)
where:
Base-Base interactions energy: -387.175
where: short stacking energy: -148.235
Base-Backbone interact. energy: 0.148
local terms energy: -134.924068
where:
bonds (distance) C4'-P energy: -18.788
bonds (distance) P-C4' energy: -24.316
flat angles C4'-P-C4' energy: -32.356
flat angles P-C4'-P energy: -21.888
tors. eta vs tors. theta energy: -37.577
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -499.004575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.004575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.416018 (E_RNA)
where:
Base-Base interactions energy: -365.675
where: short stacking energy: -132.442
Base-Backbone interact. energy: 1.285
local terms energy: -135.079815
where:
bonds (distance) C4'-P energy: -29.299
bonds (distance) P-C4' energy: -25.895
flat angles C4'-P-C4' energy: -27.147
flat angles P-C4'-P energy: -21.409
tors. eta vs tors. theta energy: -31.330
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -490.590108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.590108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.250870 (E_RNA)
where:
Base-Base interactions energy: -375.441
where: short stacking energy: -138.285
Base-Backbone interact. energy: -0.742
local terms energy: -116.067891
where:
bonds (distance) C4'-P energy: -14.804
bonds (distance) P-C4' energy: -24.796
flat angles C4'-P-C4' energy: -27.007
flat angles P-C4'-P energy: -14.710
tors. eta vs tors. theta energy: -34.751
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -470.704465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.704465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.853144 (E_RNA)
where:
Base-Base interactions energy: -337.961
where: short stacking energy: -124.608
Base-Backbone interact. energy: 0.718
local terms energy: -134.609353
where:
bonds (distance) C4'-P energy: -22.254
bonds (distance) P-C4' energy: -21.519
flat angles C4'-P-C4' energy: -32.000
flat angles P-C4'-P energy: -22.057
tors. eta vs tors. theta energy: -36.779
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -466.264676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.264676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.519279 (E_RNA)
where:
Base-Base interactions energy: -345.701
where: short stacking energy: -127.753
Base-Backbone interact. energy: 0.413
local terms energy: -123.230584
where:
bonds (distance) C4'-P energy: -24.076
bonds (distance) P-C4' energy: -24.339
flat angles C4'-P-C4' energy: -26.087
flat angles P-C4'-P energy: -15.850
tors. eta vs tors. theta energy: -32.879
Dist. restrs. and SS energy: 2.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -589.843730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.843730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.001629 (E_RNA)
where:
Base-Base interactions energy: -422.360
where: short stacking energy: -167.619
Base-Backbone interact. energy: -0.002
local terms energy: -168.308468
where:
bonds (distance) C4'-P energy: -29.700
bonds (distance) P-C4' energy: -32.192
flat angles C4'-P-C4' energy: -31.633
flat angles P-C4'-P energy: -23.685
tors. eta vs tors. theta energy: -51.099
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -586.221399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.221399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.268215 (E_RNA)
where:
Base-Base interactions energy: -422.870
where: short stacking energy: -168.337
Base-Backbone interact. energy: -0.041
local terms energy: -163.356968
where:
bonds (distance) C4'-P energy: -26.444
bonds (distance) P-C4' energy: -27.922
flat angles C4'-P-C4' energy: -32.709
flat angles P-C4'-P energy: -28.030
tors. eta vs tors. theta energy: -48.252
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: 3, replica: 4
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -560.769874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.769874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.099851 (E_RNA)
where:
Base-Base interactions energy: -412.784
where: short stacking energy: -168.032
Base-Backbone interact. energy: -0.002
local terms energy: -148.313594
where:
bonds (distance) C4'-P energy: -22.019
bonds (distance) P-C4' energy: -22.441
flat angles C4'-P-C4' energy: -31.071
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -49.742
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -551.312438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.312438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.394466 (E_RNA)
where:
Base-Base interactions energy: -406.682
where: short stacking energy: -152.696
Base-Backbone interact. energy: -0.006
local terms energy: -144.707021
where:
bonds (distance) C4'-P energy: -18.440
bonds (distance) P-C4' energy: -26.483
flat angles C4'-P-C4' energy: -30.745
flat angles P-C4'-P energy: -21.712
tors. eta vs tors. theta energy: -47.328
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -550.064500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.064500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.380623 (E_RNA)
where:
Base-Base interactions energy: -402.491
where: short stacking energy: -156.780
Base-Backbone interact. energy: -0.110
local terms energy: -147.779062
where:
bonds (distance) C4'-P energy: -25.673
bonds (distance) P-C4' energy: -23.626
flat angles C4'-P-C4' energy: -34.594
flat angles P-C4'-P energy: -19.440
tors. eta vs tors. theta energy: -44.447
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -511.903577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.903577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.105631 (E_RNA)
where:
Base-Base interactions energy: -378.124
where: short stacking energy: -138.859
Base-Backbone interact. energy: 0.815
local terms energy: -134.795731
where:
bonds (distance) C4'-P energy: -25.302
bonds (distance) P-C4' energy: -26.447
flat angles C4'-P-C4' energy: -29.474
flat angles P-C4'-P energy: -16.768
tors. eta vs tors. theta energy: -36.804
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: 10
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -482.255707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.255707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.023809 (E_RNA)
where:
Base-Base interactions energy: -357.042
where: short stacking energy: -126.511
Base-Backbone interact. energy: -0.027
local terms energy: -126.320511
where:
bonds (distance) C4'-P energy: -21.745
bonds (distance) P-C4' energy: -25.918
flat angles C4'-P-C4' energy: -28.534
flat angles P-C4'-P energy: -20.188
tors. eta vs tors. theta energy: -29.935
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -488.756692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.756692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.800034 (E_RNA)
where:
Base-Base interactions energy: -362.135
where: short stacking energy: -134.940
Base-Backbone interact. energy: -0.628
local terms energy: -127.036701
where:
bonds (distance) C4'-P energy: -22.491
bonds (distance) P-C4' energy: -29.481
flat angles C4'-P-C4' energy: -26.426
flat angles P-C4'-P energy: -15.307
tors. eta vs tors. theta energy: -33.331
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -472.873832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.873832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.611761 (E_RNA)
where:
Base-Base interactions energy: -350.311
where: short stacking energy: -136.371
Base-Backbone interact. energy: -0.610
local terms energy: -124.690664
where:
bonds (distance) C4'-P energy: -26.247
bonds (distance) P-C4' energy: -16.465
flat angles C4'-P-C4' energy: -26.354
flat angles P-C4'-P energy: -16.536
tors. eta vs tors. theta energy: -39.089
Dist. restrs. and SS energy: 2.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -445.104441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.104441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.671404 (E_RNA)
where:
Base-Base interactions energy: -338.299
where: short stacking energy: -121.810
Base-Backbone interact. energy: 0.262
local terms energy: -116.545533
where:
bonds (distance) C4'-P energy: -20.592
bonds (distance) P-C4' energy: -21.838
flat angles C4'-P-C4' energy: -26.556
flat angles P-C4'-P energy: -18.799
tors. eta vs tors. theta energy: -28.761
Dist. restrs. and SS energy: 7.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -597.729970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.729970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.272752 (E_RNA)
where:
Base-Base interactions energy: -423.226
where: short stacking energy: -171.296
Base-Backbone interact. energy: -0.000
local terms energy: -175.046239
where:
bonds (distance) C4'-P energy: -32.373
bonds (distance) P-C4' energy: -29.500
flat angles C4'-P-C4' energy: -36.550
flat angles P-C4'-P energy: -24.601
tors. eta vs tors. theta energy: -52.023
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: 2, replica: 7
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -580.483364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.483364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.790136 (E_RNA)
where:
Base-Base interactions energy: -423.329
where: short stacking energy: -172.459
Base-Backbone interact. energy: -0.008
local terms energy: -157.453092
where:
bonds (distance) C4'-P energy: -23.731
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -31.188
flat angles P-C4'-P energy: -24.115
tors. eta vs tors. theta energy: -48.513
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -567.671582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.671582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.897090 (E_RNA)
where:
Base-Base interactions energy: -415.131
where: short stacking energy: -163.732
Base-Backbone interact. energy: -0.124
local terms energy: -152.641948
where:
bonds (distance) C4'-P energy: -22.571
bonds (distance) P-C4' energy: -26.995
flat angles C4'-P-C4' energy: -30.516
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -49.143
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: 3
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -575.176629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.176629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.367647 (E_RNA)
where:
Base-Base interactions energy: -417.994
where: short stacking energy: -170.635
Base-Backbone interact. energy: -0.311
local terms energy: -157.063041
where:
bonds (distance) C4'-P energy: -24.471
bonds (distance) P-C4' energy: -32.880
flat angles C4'-P-C4' energy: -32.049
flat angles P-C4'-P energy: -17.637
tors. eta vs tors. theta energy: -50.026
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: 8
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -554.162402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.162402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.831717 (E_RNA)
where:
Base-Base interactions energy: -407.373
where: short stacking energy: -162.691
Base-Backbone interact. energy: -0.313
local terms energy: -147.145746
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -25.303
flat angles C4'-P-C4' energy: -30.652
flat angles P-C4'-P energy: -16.547
tors. eta vs tors. theta energy: -47.791
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: 2
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -520.443275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.443275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.610872 (E_RNA)
where:
Base-Base interactions energy: -379.434
where: short stacking energy: -137.554
Base-Backbone interact. energy: -1.252
local terms energy: -140.925167
where:
bonds (distance) C4'-P energy: -25.582
bonds (distance) P-C4' energy: -24.441
flat angles C4'-P-C4' energy: -30.727
flat angles P-C4'-P energy: -21.096
tors. eta vs tors. theta energy: -39.080
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -500.484309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.484309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.325684 (E_RNA)
where:
Base-Base interactions energy: -366.330
where: short stacking energy: -133.631
Base-Backbone interact. energy: -1.565
local terms energy: -135.430349
where:
bonds (distance) C4'-P energy: -21.755
bonds (distance) P-C4' energy: -32.047
flat angles C4'-P-C4' energy: -28.853
flat angles P-C4'-P energy: -17.116
tors. eta vs tors. theta energy: -35.660
Dist. restrs. and SS energy: 2.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -501.737094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.737094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.991292 (E_RNA)
where:
Base-Base interactions energy: -370.153
where: short stacking energy: -139.181
Base-Backbone interact. energy: -0.255
local terms energy: -132.582720
where:
bonds (distance) C4'-P energy: -21.475
bonds (distance) P-C4' energy: -26.844
flat angles C4'-P-C4' energy: -28.679
flat angles P-C4'-P energy: -18.997
tors. eta vs tors. theta energy: -36.587
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: 9, replica: 5
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -479.007792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.007792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.595084 (E_RNA)
where:
Base-Base interactions energy: -354.519
where: short stacking energy: -131.625
Base-Backbone interact. energy: 1.667
local terms energy: -127.743220
where:
bonds (distance) C4'-P energy: -22.993
bonds (distance) P-C4' energy: -28.459
flat angles C4'-P-C4' energy: -32.108
flat angles P-C4'-P energy: -10.193
tors. eta vs tors. theta energy: -33.990
Dist. restrs. and SS energy: 1.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -441.126457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.126457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.938155 (E_RNA)
where:
Base-Base interactions energy: -323.539
where: short stacking energy: -116.261
Base-Backbone interact. energy: -0.298
local terms energy: -121.101276
where:
bonds (distance) C4'-P energy: -24.064
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -26.816
flat angles P-C4'-P energy: -11.736
tors. eta vs tors. theta energy: -30.128
Dist. restrs. and SS energy: 3.812 (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: 363
Temperature: 0.900000
Total energy: -588.927695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.927695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.345948 (E_RNA)
where:
Base-Base interactions energy: -422.471
where: short stacking energy: -166.085
Base-Backbone interact. energy: -0.122
local terms energy: -166.753020
where:
bonds (distance) C4'-P energy: -29.716
bonds (distance) P-C4' energy: -29.120
flat angles C4'-P-C4' energy: -36.627
flat angles P-C4'-P energy: -21.143
tors. eta vs tors. theta energy: -50.147
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: 7
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -577.672835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.672835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.771204 (E_RNA)
where:
Base-Base interactions energy: -418.428
where: short stacking energy: -162.424
Base-Backbone interact. energy: -0.169
local terms energy: -159.174530
where:
bonds (distance) C4'-P energy: -22.581
bonds (distance) P-C4' energy: -31.194
flat angles C4'-P-C4' energy: -32.572
flat angles P-C4'-P energy: -27.437
tors. eta vs tors. theta energy: -45.390
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -570.862450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.862450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.074529 (E_RNA)
where:
Base-Base interactions energy: -411.601
where: short stacking energy: -162.943
Base-Backbone interact. energy: -0.389
local terms energy: -159.084614
where:
bonds (distance) C4'-P energy: -25.212
bonds (distance) P-C4' energy: -26.788
flat angles C4'-P-C4' energy: -34.464
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -50.561
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -578.719097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.719097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.310167 (E_RNA)
where:
Base-Base interactions energy: -416.270
where: short stacking energy: -168.776
Base-Backbone interact. energy: 1.520
local terms energy: -164.686605
where:
bonds (distance) C4'-P energy: -30.052
bonds (distance) P-C4' energy: -29.983
flat angles C4'-P-C4' energy: -33.517
flat angles P-C4'-P energy: -23.949
tors. eta vs tors. theta energy: -47.186
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -557.210715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.210715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.448330 (E_RNA)
where:
Base-Base interactions energy: -408.580
where: short stacking energy: -165.827
Base-Backbone interact. energy: -0.011
local terms energy: -148.857741
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -23.619
flat angles C4'-P-C4' energy: -28.691
flat angles P-C4'-P energy: -21.143
tors. eta vs tors. theta energy: -49.915
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: 2
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -524.858504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.858504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.250383 (E_RNA)
where:
Base-Base interactions energy: -397.909
where: short stacking energy: -146.215
Base-Backbone interact. energy: -0.570
local terms energy: -126.771242
where:
bonds (distance) C4'-P energy: -14.680
bonds (distance) P-C4' energy: -23.623
flat angles C4'-P-C4' energy: -30.178
flat angles P-C4'-P energy: -21.214
tors. eta vs tors. theta energy: -37.076
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -492.165481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.165481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.537654 (E_RNA)
where:
Base-Base interactions energy: -372.499
where: short stacking energy: -142.337
Base-Backbone interact. energy: 1.931
local terms energy: -121.969678
where:
bonds (distance) C4'-P energy: -19.511
bonds (distance) P-C4' energy: -25.058
flat angles C4'-P-C4' energy: -27.109
flat angles P-C4'-P energy: -12.061
tors. eta vs tors. theta energy: -38.231
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -474.785203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.785203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.412941 (E_RNA)
where:
Base-Base interactions energy: -361.887
where: short stacking energy: -134.504
Base-Backbone interact. energy: -0.302
local terms energy: -113.224307
where:
bonds (distance) C4'-P energy: -8.089
bonds (distance) P-C4' energy: -17.710
flat angles C4'-P-C4' energy: -31.559
flat angles P-C4'-P energy: -17.589
tors. eta vs tors. theta energy: -38.278
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: 9, replica: 10
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -473.517216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.517216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.279722 (E_RNA)
where:
Base-Base interactions energy: -355.437
where: short stacking energy: -137.477
Base-Backbone interact. energy: -0.293
local terms energy: -124.318720
where:
bonds (distance) C4'-P energy: -24.104
bonds (distance) P-C4' energy: -18.512
flat angles C4'-P-C4' energy: -29.171
flat angles P-C4'-P energy: -18.112
tors. eta vs tors. theta energy: -34.419
Dist. restrs. and SS energy: 5.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -472.397768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.397768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.532284 (E_RNA)
where:
Base-Base interactions energy: -350.014
where: short stacking energy: -134.189
Base-Backbone interact. energy: -1.179
local terms energy: -125.339671
where:
bonds (distance) C4'-P energy: -18.938
bonds (distance) P-C4' energy: -25.871
flat angles C4'-P-C4' energy: -28.488
flat angles P-C4'-P energy: -14.591
tors. eta vs tors. theta energy: -37.450
Dist. restrs. and SS energy: 4.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -587.164286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.164286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.840286 (E_RNA)
where:
Base-Base interactions energy: -419.650
where: short stacking energy: -169.284
Base-Backbone interact. energy: -0.223
local terms energy: -167.967008
where:
bonds (distance) C4'-P energy: -32.345
bonds (distance) P-C4' energy: -32.316
flat angles C4'-P-C4' energy: -31.193
flat angles P-C4'-P energy: -24.883
tors. eta vs tors. theta energy: -47.230
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -583.344630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.344630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.483809 (E_RNA)
where:
Base-Base interactions energy: -424.106
where: short stacking energy: -167.679
Base-Backbone interact. energy: -0.128
local terms energy: -159.249829
where:
bonds (distance) C4'-P energy: -27.008
bonds (distance) P-C4' energy: -23.263
flat angles C4'-P-C4' energy: -34.897
flat angles P-C4'-P energy: -24.848
tors. eta vs tors. theta energy: -49.234
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: 3, replica: 8
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -557.982147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.982147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.561498 (E_RNA)
where:
Base-Base interactions energy: -402.977
where: short stacking energy: -151.408
Base-Backbone interact. energy: -0.439
local terms energy: -155.144739
where:
bonds (distance) C4'-P energy: -25.803
bonds (distance) P-C4' energy: -33.218
flat angles C4'-P-C4' energy: -31.602
flat angles P-C4'-P energy: -17.107
tors. eta vs tors. theta energy: -47.415
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -555.976550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.976550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.307770 (E_RNA)
where:
Base-Base interactions energy: -402.472
where: short stacking energy: -154.708
Base-Backbone interact. energy: -0.054
local terms energy: -153.781895
where:
bonds (distance) C4'-P energy: -26.797
bonds (distance) P-C4' energy: -27.258
flat angles C4'-P-C4' energy: -32.545
flat angles P-C4'-P energy: -23.202
tors. eta vs tors. theta energy: -43.981
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: 3
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -558.938805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.938805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.129574 (E_RNA)
where:
Base-Base interactions energy: -412.702
where: short stacking energy: -162.705
Base-Backbone interact. energy: -0.075
local terms energy: -146.351981
where:
bonds (distance) C4'-P energy: -24.037
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -27.975
flat angles P-C4'-P energy: -22.208
tors. eta vs tors. theta energy: -45.822
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: 364
Temperature: 1.150000
Total energy: -514.871407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.871407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.454922 (E_RNA)
where:
Base-Base interactions energy: -387.150
where: short stacking energy: -150.540
Base-Backbone interact. energy: 0.447
local terms energy: -128.752107
where:
bonds (distance) C4'-P energy: -24.546
bonds (distance) P-C4' energy: -18.469
flat angles C4'-P-C4' energy: -30.075
flat angles P-C4'-P energy: -19.928
tors. eta vs tors. theta energy: -35.734
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -490.670214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.670214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.672376 (E_RNA)
where:
Base-Base interactions energy: -366.081
where: short stacking energy: -142.150
Base-Backbone interact. energy: 0.212
local terms energy: -125.803332
where:
bonds (distance) C4'-P energy: -22.841
bonds (distance) P-C4' energy: -19.750
flat angles C4'-P-C4' energy: -28.421
flat angles P-C4'-P energy: -21.081
tors. eta vs tors. theta energy: -33.712
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: 8, replica: 9
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -463.907346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.907346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.446212 (E_RNA)
where:
Base-Base interactions energy: -349.294
where: short stacking energy: -133.673
Base-Backbone interact. energy: 3.339
local terms energy: -121.491707
where:
bonds (distance) C4'-P energy: -14.784
bonds (distance) P-C4' energy: -23.765
flat angles C4'-P-C4' energy: -23.720
flat angles P-C4'-P energy: -23.303
tors. eta vs tors. theta energy: -35.919
Dist. restrs. and SS energy: 3.539 (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: 6
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -463.780658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.780658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.204747 (E_RNA)
where:
Base-Base interactions energy: -323.397
where: short stacking energy: -126.801
Base-Backbone interact. energy: -0.622
local terms energy: -142.185837
where:
bonds (distance) C4'-P energy: -29.311
bonds (distance) P-C4' energy: -25.441
flat angles C4'-P-C4' energy: -28.862
flat angles P-C4'-P energy: -21.824
tors. eta vs tors. theta energy: -36.747
Dist. restrs. and SS energy: 2.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -476.549362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.549362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.327232 (E_RNA)
where:
Base-Base interactions energy: -362.592
where: short stacking energy: -143.406
Base-Backbone interact. energy: 6.015
local terms energy: -120.750306
where:
bonds (distance) C4'-P energy: -15.105
bonds (distance) P-C4' energy: -24.196
flat angles C4'-P-C4' energy: -29.663
flat angles P-C4'-P energy: -17.156
tors. eta vs tors. theta energy: -34.631
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: 1, replica: 7
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -595.143967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.143967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.171086 (E_RNA)
where:
Base-Base interactions energy: -428.958
where: short stacking energy: -176.105
Base-Backbone interact. energy: -0.001
local terms energy: -166.211892
where:
bonds (distance) C4'-P energy: -27.830
bonds (distance) P-C4' energy: -26.757
flat angles C4'-P-C4' energy: -34.102
flat angles P-C4'-P energy: -24.781
tors. eta vs tors. theta energy: -52.742
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -576.878816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.878816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.096656 (E_RNA)
where:
Base-Base interactions energy: -423.187
where: short stacking energy: -171.346
Base-Backbone interact. energy: -0.013
local terms energy: -153.896761
where:
bonds (distance) C4'-P energy: -23.391
bonds (distance) P-C4' energy: -23.673
flat angles C4'-P-C4' energy: -32.267
flat angles P-C4'-P energy: -26.262
tors. eta vs tors. theta energy: -48.303
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -545.385659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.385659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.470066 (E_RNA)
where:
Base-Base interactions energy: -395.031
where: short stacking energy: -157.053
Base-Backbone interact. energy: -0.026
local terms energy: -150.412873
where:
bonds (distance) C4'-P energy: -26.239
bonds (distance) P-C4' energy: -32.467
flat angles C4'-P-C4' energy: -24.211
flat angles P-C4'-P energy: -23.180
tors. eta vs tors. theta energy: -44.317
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -564.517607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.517607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.953345 (E_RNA)
where:
Base-Base interactions energy: -416.014
where: short stacking energy: -158.702
Base-Backbone interact. energy: -0.003
local terms energy: -149.328340
where:
bonds (distance) C4'-P energy: -20.891
bonds (distance) P-C4' energy: -29.123
flat angles C4'-P-C4' energy: -29.921
flat angles P-C4'-P energy: -21.151
tors. eta vs tors. theta energy: -48.242
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -536.885704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.885704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.602759 (E_RNA)
where:
Base-Base interactions energy: -395.203
where: short stacking energy: -156.211
Base-Backbone interact. energy: -0.246
local terms energy: -142.154020
where:
bonds (distance) C4'-P energy: -20.717
bonds (distance) P-C4' energy: -21.935
flat angles C4'-P-C4' energy: -28.811
flat angles P-C4'-P energy: -24.180
tors. eta vs tors. theta energy: -46.511
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -507.098825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.098825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.606645 (E_RNA)
where:
Base-Base interactions energy: -380.715
where: short stacking energy: -140.902
Base-Backbone interact. energy: 4.600
local terms energy: -131.492551
where:
bonds (distance) C4'-P energy: -24.692
bonds (distance) P-C4' energy: -19.256
flat angles C4'-P-C4' energy: -26.906
flat angles P-C4'-P energy: -23.358
tors. eta vs tors. theta energy: -37.280
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: 5
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -479.547409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.547409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.836625 (E_RNA)
where:
Base-Base interactions energy: -351.528
where: short stacking energy: -137.513
Base-Backbone interact. energy: 0.313
local terms energy: -132.023907
where:
bonds (distance) C4'-P energy: -24.777
bonds (distance) P-C4' energy: -26.164
flat angles C4'-P-C4' energy: -23.386
flat angles P-C4'-P energy: -20.823
tors. eta vs tors. theta energy: -36.873
Dist. restrs. and SS energy: 3.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -458.598617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.598617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.153522 (E_RNA)
where:
Base-Base interactions energy: -358.867
where: short stacking energy: -131.461
Base-Backbone interact. energy: 1.853
local terms energy: -102.138892
where:
bonds (distance) C4'-P energy: -21.544
bonds (distance) P-C4' energy: -16.116
flat angles C4'-P-C4' energy: -19.682
flat angles P-C4'-P energy: -11.857
tors. eta vs tors. theta energy: -32.940
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: 6
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -482.190651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.190651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.560663 (E_RNA)
where:
Base-Base interactions energy: -362.862
where: short stacking energy: -137.662
Base-Backbone interact. energy: 8.072
local terms energy: -128.770590
where:
bonds (distance) C4'-P energy: -23.085
bonds (distance) P-C4' energy: -21.425
flat angles C4'-P-C4' energy: -28.028
flat angles P-C4'-P energy: -20.107
tors. eta vs tors. theta energy: -36.126
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -480.379922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.379922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.286804 (E_RNA)
where:
Base-Base interactions energy: -347.474
where: short stacking energy: -135.372
Base-Backbone interact. energy: 1.767
local terms energy: -135.699504
where:
bonds (distance) C4'-P energy: -25.727
bonds (distance) P-C4' energy: -21.816
flat angles C4'-P-C4' energy: -31.237
flat angles P-C4'-P energy: -21.907
tors. eta vs tors. theta energy: -35.012
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -585.983155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.983155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.021620 (E_RNA)
where:
Base-Base interactions energy: -420.578
where: short stacking energy: -166.311
Base-Backbone interact. energy: -0.156
local terms energy: -165.287342
where:
bonds (distance) C4'-P energy: -28.018
bonds (distance) P-C4' energy: -31.416
flat angles C4'-P-C4' energy: -30.609
flat angles P-C4'-P energy: -24.240
tors. eta vs tors. theta energy: -51.004
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: 366
Temperature: 0.950000
Total energy: -586.031777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.031777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.093004 (E_RNA)
where:
Base-Base interactions energy: -423.672
where: short stacking energy: -166.028
Base-Backbone interact. energy: -0.001
local terms energy: -162.420152
where:
bonds (distance) C4'-P energy: -30.963
bonds (distance) P-C4' energy: -27.752
flat angles C4'-P-C4' energy: -32.224
flat angles P-C4'-P energy: -19.751
tors. eta vs tors. theta energy: -51.730
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: 3, replica: 8
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -562.030159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.030159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.254640 (E_RNA)
where:
Base-Base interactions energy: -408.782
where: short stacking energy: -158.098
Base-Backbone interact. energy: -0.017
local terms energy: -154.465133
where:
bonds (distance) C4'-P energy: -27.770
bonds (distance) P-C4' energy: -29.425
flat angles C4'-P-C4' energy: -28.176
flat angles P-C4'-P energy: -25.144
tors. eta vs tors. theta energy: -43.950
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -563.187901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.187901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.350775 (E_RNA)
where:
Base-Base interactions energy: -404.349
where: short stacking energy: -153.349
Base-Backbone interact. energy: 2.088
local terms energy: -161.090869
where:
bonds (distance) C4'-P energy: -26.326
bonds (distance) P-C4' energy: -28.046
flat angles C4'-P-C4' energy: -35.297
flat angles P-C4'-P energy: -21.559
tors. eta vs tors. theta energy: -49.863
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -502.032489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.032489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.064323 (E_RNA)
where:
Base-Base interactions energy: -380.272
where: short stacking energy: -148.584
Base-Backbone interact. energy: -0.421
local terms energy: -122.371460
where:
bonds (distance) C4'-P energy: -26.156
bonds (distance) P-C4' energy: -22.952
flat angles C4'-P-C4' energy: -25.856
flat angles P-C4'-P energy: -14.823
tors. eta vs tors. theta energy: -32.584
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -538.948697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.948697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.618404 (E_RNA)
where:
Base-Base interactions energy: -398.039
where: short stacking energy: -142.128
Base-Backbone interact. energy: -0.157
local terms energy: -141.422202
where:
bonds (distance) C4'-P energy: -28.055
bonds (distance) P-C4' energy: -20.555
flat angles C4'-P-C4' energy: -27.756
flat angles P-C4'-P energy: -21.009
tors. eta vs tors. theta energy: -44.048
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: 7, replica: 9
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -462.146062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.146062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.919100 (E_RNA)
where:
Base-Base interactions energy: -335.380
where: short stacking energy: -129.082
Base-Backbone interact. energy: 0.037
local terms energy: -131.576590
where:
bonds (distance) C4'-P energy: -15.144
bonds (distance) P-C4' energy: -27.596
flat angles C4'-P-C4' energy: -34.540
flat angles P-C4'-P energy: -19.217
tors. eta vs tors. theta energy: -35.079
Dist. restrs. and SS energy: 4.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -483.236687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.236687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.474972 (E_RNA)
where:
Base-Base interactions energy: -361.660
where: short stacking energy: -136.814
Base-Backbone interact. energy: -1.205
local terms energy: -121.610510
where:
bonds (distance) C4'-P energy: -20.244
bonds (distance) P-C4' energy: -20.697
flat angles C4'-P-C4' energy: -28.898
flat angles P-C4'-P energy: -19.349
tors. eta vs tors. theta energy: -32.423
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -485.684804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.684804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.144037 (E_RNA)
where:
Base-Base interactions energy: -351.525
where: short stacking energy: -137.953
Base-Backbone interact. energy: 0.307
local terms energy: -135.926086
where:
bonds (distance) C4'-P energy: -28.217
bonds (distance) P-C4' energy: -28.157
flat angles C4'-P-C4' energy: -28.202
flat angles P-C4'-P energy: -16.105
tors. eta vs tors. theta energy: -35.245
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -464.856904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.856904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.927421 (E_RNA)
where:
Base-Base interactions energy: -346.395
where: short stacking energy: -130.418
Base-Backbone interact. energy: 2.869
local terms energy: -122.963707
where:
bonds (distance) C4'-P energy: -23.764
bonds (distance) P-C4' energy: -26.074
flat angles C4'-P-C4' energy: -27.512
flat angles P-C4'-P energy: -13.014
tors. eta vs tors. theta energy: -32.599
Dist. restrs. and SS energy: 1.071 (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: 1
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -583.961598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.961598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.359248 (E_RNA)
where:
Base-Base interactions energy: -420.069
where: short stacking energy: -169.398
Base-Backbone interact. energy: -0.087
local terms energy: -164.203978
where:
bonds (distance) C4'-P energy: -25.736
bonds (distance) P-C4' energy: -28.950
flat angles C4'-P-C4' energy: -31.225
flat angles P-C4'-P energy: -28.236
tors. eta vs tors. theta energy: -50.056
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: 8
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -574.112419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.112419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.311721 (E_RNA)
where:
Base-Base interactions energy: -417.763
where: short stacking energy: -167.535
Base-Backbone interact. energy: -0.011
local terms energy: -157.290535
where:
bonds (distance) C4'-P energy: -29.041
bonds (distance) P-C4' energy: -21.933
flat angles C4'-P-C4' energy: -33.619
flat angles P-C4'-P energy: -23.579
tors. eta vs tors. theta energy: -49.119
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -583.557351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.557351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.613079 (E_RNA)
where:
Base-Base interactions energy: -421.203
where: short stacking energy: -166.806
Base-Backbone interact. energy: -0.211
local terms energy: -162.198900
where:
bonds (distance) C4'-P energy: -25.968
bonds (distance) P-C4' energy: -30.350
flat angles C4'-P-C4' energy: -30.901
flat angles P-C4'-P energy: -26.887
tors. eta vs tors. theta energy: -48.093
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: 367
Temperature: 1.050000
Total energy: -516.734107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.734107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.517369 (E_RNA)
where:
Base-Base interactions energy: -382.585
where: short stacking energy: -147.373
Base-Backbone interact. energy: 1.696
local terms energy: -136.628196
where:
bonds (distance) C4'-P energy: -18.400
bonds (distance) P-C4' energy: -28.288
flat angles C4'-P-C4' energy: -31.696
flat angles P-C4'-P energy: -21.193
tors. eta vs tors. theta energy: -37.052
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -545.693695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.693695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.941920 (E_RNA)
where:
Base-Base interactions energy: -394.989
where: short stacking energy: -152.605
Base-Backbone interact. energy: 1.807
local terms energy: -155.840736
where:
bonds (distance) C4'-P energy: -24.223
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -31.060
flat angles P-C4'-P energy: -25.245
tors. eta vs tors. theta energy: -49.135
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.081 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -556.183727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.183727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.462820 (E_RNA)
where:
Base-Base interactions energy: -405.802
where: short stacking energy: -159.144
Base-Backbone interact. energy: -0.009
local terms energy: -150.651869
where:
bonds (distance) C4'-P energy: -26.264
bonds (distance) P-C4' energy: -23.746
flat angles C4'-P-C4' energy: -32.888
flat angles P-C4'-P energy: -19.541
tors. eta vs tors. theta energy: -48.213
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: 9
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -474.756222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.756222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.307854 (E_RNA)
where:
Base-Base interactions energy: -339.035
where: short stacking energy: -128.537
Base-Backbone interact. energy: -0.763
local terms energy: -136.509196
where:
bonds (distance) C4'-P energy: -33.206
bonds (distance) P-C4' energy: -26.681
flat angles C4'-P-C4' energy: -29.387
flat angles P-C4'-P energy: -14.960
tors. eta vs tors. theta energy: -32.275
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -481.069847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.069847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.548932 (E_RNA)
where:
Base-Base interactions energy: -357.495
where: short stacking energy: -126.492
Base-Backbone interact. energy: 6.510
local terms energy: -131.161244
where:
bonds (distance) C4'-P energy: -21.999
bonds (distance) P-C4' energy: -24.913
flat angles C4'-P-C4' energy: -27.558
flat angles P-C4'-P energy: -24.020
tors. eta vs tors. theta energy: -32.669
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -470.088086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.088086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.823274 (E_RNA)
where:
Base-Base interactions energy: -342.188
where: short stacking energy: -129.606
Base-Backbone interact. energy: 3.921
local terms energy: -134.556433
where:
bonds (distance) C4'-P energy: -23.388
bonds (distance) P-C4' energy: -30.573
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -19.429
tors. eta vs tors. theta energy: -30.415
Dist. restrs. and SS energy: 2.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -473.040833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.040833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.769710 (E_RNA)
where:
Base-Base interactions energy: -352.060
where: short stacking energy: -129.169
Base-Backbone interact. energy: 0.925
local terms energy: -123.634158
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -21.568
flat angles C4'-P-C4' energy: -30.094
flat angles P-C4'-P energy: -23.332
tors. eta vs tors. theta energy: -32.567
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -580.457913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.457913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.688700 (E_RNA)
where:
Base-Base interactions energy: -417.355
where: short stacking energy: -165.972
Base-Backbone interact. energy: -0.159
local terms energy: -163.174584
where:
bonds (distance) C4'-P energy: -29.169
bonds (distance) P-C4' energy: -24.181
flat angles C4'-P-C4' energy: -34.647
flat angles P-C4'-P energy: -23.726
tors. eta vs tors. theta energy: -51.451
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -575.991369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.991369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.266030 (E_RNA)
where:
Base-Base interactions energy: -409.463
where: short stacking energy: -160.290
Base-Backbone interact. energy: -0.004
local terms energy: -166.798826
where:
bonds (distance) C4'-P energy: -29.855
bonds (distance) P-C4' energy: -35.447
flat angles C4'-P-C4' energy: -33.640
flat angles P-C4'-P energy: -21.814
tors. eta vs tors. theta energy: -46.043
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -574.873701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.873701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.085397 (E_RNA)
where:
Base-Base interactions energy: -419.868
where: short stacking energy: -166.577
Base-Backbone interact. energy: -0.048
local terms energy: -155.169472
where:
bonds (distance) C4'-P energy: -29.596
bonds (distance) P-C4' energy: -27.002
flat angles C4'-P-C4' energy: -32.044
flat angles P-C4'-P energy: -22.143
tors. eta vs tors. theta energy: -44.385
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -531.740305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.740305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.328734 (E_RNA)
where:
Base-Base interactions energy: -391.344
where: short stacking energy: -148.602
Base-Backbone interact. energy: 1.751
local terms energy: -142.735491
where:
bonds (distance) C4'-P energy: -27.175
bonds (distance) P-C4' energy: -22.841
flat angles C4'-P-C4' energy: -32.269
flat angles P-C4'-P energy: -22.631
tors. eta vs tors. theta energy: -37.819
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: 5, replica: 3
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -556.456936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.456936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.746466 (E_RNA)
where:
Base-Base interactions energy: -400.637
where: short stacking energy: -155.558
Base-Backbone interact. energy: -0.122
local terms energy: -156.584737
where:
bonds (distance) C4'-P energy: -23.638
bonds (distance) P-C4' energy: -31.007
flat angles C4'-P-C4' energy: -32.077
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -46.691
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -550.629636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.629636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.869583 (E_RNA)
where:
Base-Base interactions energy: -403.403
where: short stacking energy: -163.699
Base-Backbone interact. energy: -0.579
local terms energy: -146.887342
where:
bonds (distance) C4'-P energy: -19.793
bonds (distance) P-C4' energy: -22.734
flat angles C4'-P-C4' energy: -32.387
flat angles P-C4'-P energy: -23.986
tors. eta vs tors. theta energy: -47.987
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -473.095600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.095600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.966241 (E_RNA)
where:
Base-Base interactions energy: -345.867
where: short stacking energy: -132.768
Base-Backbone interact. energy: 0.856
local terms energy: -131.955727
where:
bonds (distance) C4'-P energy: -25.560
bonds (distance) P-C4' energy: -30.949
flat angles C4'-P-C4' energy: -27.785
flat angles P-C4'-P energy: -10.374
tors. eta vs tors. theta energy: -37.289
Dist. restrs. and SS energy: 3.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -500.291358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.291358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.461704 (E_RNA)
where:
Base-Base interactions energy: -378.972
where: short stacking energy: -146.414
Base-Backbone interact. energy: 3.313
local terms energy: -127.573000
where:
bonds (distance) C4'-P energy: -19.726
bonds (distance) P-C4' energy: -20.748
flat angles C4'-P-C4' energy: -32.103
flat angles P-C4'-P energy: -20.454
tors. eta vs tors. theta energy: -34.542
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.770 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -467.603575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.603575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.960652 (E_RNA)
where:
Base-Base interactions energy: -346.772
where: short stacking energy: -131.260
Base-Backbone interact. energy: -0.818
local terms energy: -124.266152
where:
bonds (distance) C4'-P energy: -21.142
bonds (distance) P-C4' energy: -28.572
flat angles C4'-P-C4' energy: -26.802
flat angles P-C4'-P energy: -15.839
tors. eta vs tors. theta energy: -31.911
Dist. restrs. and SS energy: 2.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -467.349328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.349328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.890599 (E_RNA)
where:
Base-Base interactions energy: -349.362
where: short stacking energy: -131.213
Base-Backbone interact. energy: -1.355
local terms energy: -117.173517
where:
bonds (distance) C4'-P energy: -19.056
bonds (distance) P-C4' energy: -25.914
flat angles C4'-P-C4' energy: -23.059
flat angles P-C4'-P energy: -17.457
tors. eta vs tors. theta energy: -31.687
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: 1
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -586.216910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.216910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.380944 (E_RNA)
where:
Base-Base interactions energy: -426.688
where: short stacking energy: -172.404
Base-Backbone interact. energy: -0.284
local terms energy: -159.768163
where:
bonds (distance) C4'-P energy: -26.179
bonds (distance) P-C4' energy: -28.534
flat angles C4'-P-C4' energy: -30.969
flat angles P-C4'-P energy: -23.979
tors. eta vs tors. theta energy: -50.108
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -570.921152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.921152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.459086 (E_RNA)
where:
Base-Base interactions energy: -407.270
where: short stacking energy: -158.182
Base-Backbone interact. energy: 0.574
local terms energy: -164.762668
where:
bonds (distance) C4'-P energy: -25.083
bonds (distance) P-C4' energy: -29.893
flat angles C4'-P-C4' energy: -31.606
flat angles P-C4'-P energy: -27.543
tors. eta vs tors. theta energy: -50.638
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: 3, replica: 8
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -564.550047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.550047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.752868 (E_RNA)
where:
Base-Base interactions energy: -408.697
where: short stacking energy: -157.712
Base-Backbone interact. energy: -0.122
local terms energy: -157.152440
where:
bonds (distance) C4'-P energy: -23.591
bonds (distance) P-C4' energy: -27.653
flat angles C4'-P-C4' energy: -32.699
flat angles P-C4'-P energy: -25.790
tors. eta vs tors. theta energy: -47.420
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -558.954267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.954267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.045865 (E_RNA)
where:
Base-Base interactions energy: -406.267
where: short stacking energy: -161.540
Base-Backbone interact. energy: -0.238
local terms energy: -152.540819
where:
bonds (distance) C4'-P energy: -28.301
bonds (distance) P-C4' energy: -21.002
flat angles C4'-P-C4' energy: -32.992
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -47.808
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: 2
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -529.696843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.696843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.990068 (E_RNA)
where:
Base-Base interactions energy: -395.051
where: short stacking energy: -149.062
Base-Backbone interact. energy: 2.537
local terms energy: -137.476026
where:
bonds (distance) C4'-P energy: -28.765
bonds (distance) P-C4' energy: -26.897
flat angles C4'-P-C4' energy: -22.907
flat angles P-C4'-P energy: -21.633
tors. eta vs tors. theta energy: -37.274
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: 6, replica: 4
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -533.284107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.284107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.982825 (E_RNA)
where:
Base-Base interactions energy: -390.880
where: short stacking energy: -156.516
Base-Backbone interact. energy: -0.777
local terms energy: -142.324926
where:
bonds (distance) C4'-P energy: -25.741
bonds (distance) P-C4' energy: -24.774
flat angles C4'-P-C4' energy: -27.671
flat angles P-C4'-P energy: -18.442
tors. eta vs tors. theta energy: -45.698
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: 369
Temperature: 1.200000
Total energy: -496.138667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.138667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.225792 (E_RNA)
where:
Base-Base interactions energy: -366.404
where: short stacking energy: -140.995
Base-Backbone interact. energy: -0.337
local terms energy: -131.484595
where:
bonds (distance) C4'-P energy: -26.375
bonds (distance) P-C4' energy: -22.177
flat angles C4'-P-C4' energy: -24.992
flat angles P-C4'-P energy: -21.872
tors. eta vs tors. theta energy: -36.069
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: 8, replica: 5
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -479.841223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.841223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.656255 (E_RNA)
where:
Base-Base interactions energy: -350.573
where: short stacking energy: -137.595
Base-Backbone interact. energy: -0.422
local terms energy: -129.813880
where:
bonds (distance) C4'-P energy: -17.988
bonds (distance) P-C4' energy: -21.539
flat angles C4'-P-C4' energy: -32.756
flat angles P-C4'-P energy: -22.526
tors. eta vs tors. theta energy: -35.005
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -484.255272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.255272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.657884 (E_RNA)
where:
Base-Base interactions energy: -361.060
where: short stacking energy: -131.977
Base-Backbone interact. energy: -0.310
local terms energy: -123.287548
where:
bonds (distance) C4'-P energy: -19.752
bonds (distance) P-C4' energy: -24.792
flat angles C4'-P-C4' energy: -28.098
flat angles P-C4'-P energy: -16.291
tors. eta vs tors. theta energy: -34.354
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: 10
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -453.052384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.052384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.612078 (E_RNA)
where:
Base-Base interactions energy: -329.320
where: short stacking energy: -116.289
Base-Backbone interact. energy: -0.083
local terms energy: -130.699018
where:
bonds (distance) C4'-P energy: -25.444
bonds (distance) P-C4' energy: -27.610
flat angles C4'-P-C4' energy: -27.313
flat angles P-C4'-P energy: -19.146
tors. eta vs tors. theta energy: -31.186
Dist. restrs. and SS energy: 6.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -584.016005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.016005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.265188 (E_RNA)
where:
Base-Base interactions energy: -424.583
where: short stacking energy: -166.676
Base-Backbone interact. energy: -0.505
local terms energy: -159.177465
where:
bonds (distance) C4'-P energy: -31.331
bonds (distance) P-C4' energy: -29.299
flat angles C4'-P-C4' energy: -28.898
flat angles P-C4'-P energy: -20.784
tors. eta vs tors. theta energy: -48.866
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -572.940256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.940256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.035960 (E_RNA)
where:
Base-Base interactions energy: -414.381
where: short stacking energy: -159.652
Base-Backbone interact. energy: -0.002
local terms energy: -158.653305
where:
bonds (distance) C4'-P energy: -28.980
bonds (distance) P-C4' energy: -24.765
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -26.975
tors. eta vs tors. theta energy: -47.669
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: 8
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -561.216173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.216173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.332101 (E_RNA)
where:
Base-Base interactions energy: -400.993
where: short stacking energy: -154.787
Base-Backbone interact. energy: -0.321
local terms energy: -160.018537
where:
bonds (distance) C4'-P energy: -27.054
bonds (distance) P-C4' energy: -31.073
flat angles C4'-P-C4' energy: -29.780
flat angles P-C4'-P energy: -26.183
tors. eta vs tors. theta energy: -45.928
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -553.994745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.994745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.194785 (E_RNA)
where:
Base-Base interactions energy: -410.237
where: short stacking energy: -157.424
Base-Backbone interact. energy: -0.806
local terms energy: -143.799730
where:
bonds (distance) C4'-P energy: -22.536
bonds (distance) P-C4' energy: -23.297
flat angles C4'-P-C4' energy: -30.774
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -44.654
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -556.513760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.513760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.890710 (E_RNA)
where:
Base-Base interactions energy: -401.621
where: short stacking energy: -161.043
Base-Backbone interact. energy: -0.428
local terms energy: -154.841146
where:
bonds (distance) C4'-P energy: -25.574
bonds (distance) P-C4' energy: -28.594
flat angles C4'-P-C4' energy: -31.996
flat angles P-C4'-P energy: -18.846
tors. eta vs tors. theta energy: -49.831
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: 2
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -520.607170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.607170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.276613 (E_RNA)
where:
Base-Base interactions energy: -382.265
where: short stacking energy: -146.037
Base-Backbone interact. energy: 0.795
local terms energy: -139.806699
where:
bonds (distance) C4'-P energy: -22.091
bonds (distance) P-C4' energy: -31.016
flat angles C4'-P-C4' energy: -33.131
flat angles P-C4'-P energy: -20.612
tors. eta vs tors. theta energy: -32.957
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -499.504928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.504928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.764549 (E_RNA)
where:
Base-Base interactions energy: -377.001
where: short stacking energy: -146.030
Base-Backbone interact. energy: -0.479
local terms energy: -125.285014
where:
bonds (distance) C4'-P energy: -23.156
bonds (distance) P-C4' energy: -24.524
flat angles C4'-P-C4' energy: -25.154
flat angles P-C4'-P energy: -14.515
tors. eta vs tors. theta energy: -37.936
Dist. restrs. and SS energy: 3.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -478.474412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.474412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.416790 (E_RNA)
where:
Base-Base interactions energy: -355.792
where: short stacking energy: -137.292
Base-Backbone interact. energy: -0.224
local terms energy: -124.400502
where:
bonds (distance) C4'-P energy: -23.532
bonds (distance) P-C4' energy: -19.761
flat angles C4'-P-C4' energy: -23.557
flat angles P-C4'-P energy: -21.597
tors. eta vs tors. theta energy: -35.954
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -487.164750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.164750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.507755 (E_RNA)
where:
Base-Base interactions energy: -368.241
where: short stacking energy: -129.439
Base-Backbone interact. energy: -0.940
local terms energy: -121.399046
where:
bonds (distance) C4'-P energy: -24.835
bonds (distance) P-C4' energy: -19.586
flat angles C4'-P-C4' energy: -27.709
flat angles P-C4'-P energy: -14.208
tors. eta vs tors. theta energy: -35.061
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.072 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -444.418894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.418894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.733300 (E_RNA)
where:
Base-Base interactions energy: -325.049
where: short stacking energy: -122.413
Base-Backbone interact. energy: -0.415
local terms energy: -125.269624
where:
bonds (distance) C4'-P energy: -21.589
bonds (distance) P-C4' energy: -25.668
flat angles C4'-P-C4' energy: -26.472
flat angles P-C4'-P energy: -18.041
tors. eta vs tors. theta energy: -33.500
Dist. restrs. and SS energy: 6.314 (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: 371
Temperature: 0.900000
Total energy: -585.711014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.711014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.814696 (E_RNA)
where:
Base-Base interactions energy: -425.054
where: short stacking energy: -168.264
Base-Backbone interact. energy: -0.128
local terms energy: -160.633002
where:
bonds (distance) C4'-P energy: -29.934
bonds (distance) P-C4' energy: -30.797
flat angles C4'-P-C4' energy: -30.150
flat angles P-C4'-P energy: -21.268
tors. eta vs tors. theta energy: -48.484
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: 7
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -576.919939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.919939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.195644 (E_RNA)
where:
Base-Base interactions energy: -417.586
where: short stacking energy: -165.484
Base-Backbone interact. energy: -0.287
local terms energy: -162.826314
where:
bonds (distance) C4'-P energy: -27.889
bonds (distance) P-C4' energy: -29.641
flat angles C4'-P-C4' energy: -33.478
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -47.528
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.504 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -563.101710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.101710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.223916 (E_RNA)
where:
Base-Base interactions energy: -410.301
where: short stacking energy: -158.748
Base-Backbone interact. energy: -0.123
local terms energy: -152.799600
where:
bonds (distance) C4'-P energy: -26.884
bonds (distance) P-C4' energy: -26.790
flat angles C4'-P-C4' energy: -32.683
flat angles P-C4'-P energy: -21.262
tors. eta vs tors. theta energy: -45.180
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: 4
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -569.142376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.142376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.231638 (E_RNA)
where:
Base-Base interactions energy: -409.694
where: short stacking energy: -158.005
Base-Backbone interact. energy: -0.097
local terms energy: -159.440594
where:
bonds (distance) C4'-P energy: -27.084
bonds (distance) P-C4' energy: -26.712
flat angles C4'-P-C4' energy: -31.057
flat angles P-C4'-P energy: -26.027
tors. eta vs tors. theta energy: -48.561
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: 3
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -540.973055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.973055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.145322 (E_RNA)
where:
Base-Base interactions energy: -394.736
where: short stacking energy: -151.256
Base-Backbone interact. energy: -0.049
local terms energy: -146.360876
where:
bonds (distance) C4'-P energy: -26.526
bonds (distance) P-C4' energy: -22.748
flat angles C4'-P-C4' energy: -30.256
flat angles P-C4'-P energy: -23.341
tors. eta vs tors. theta energy: -43.490
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -518.534810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.534810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.717906 (E_RNA)
where:
Base-Base interactions energy: -380.113
where: short stacking energy: -139.571
Base-Backbone interact. energy: -1.033
local terms energy: -137.571300
where:
bonds (distance) C4'-P energy: -23.400
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -32.353
flat angles P-C4'-P energy: -17.922
tors. eta vs tors. theta energy: -35.501
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: 5
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -498.449880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.449880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.931158 (E_RNA)
where:
Base-Base interactions energy: -367.983
where: short stacking energy: -137.617
Base-Backbone interact. energy: -0.858
local terms energy: -130.090337
where:
bonds (distance) C4'-P energy: -20.102
bonds (distance) P-C4' energy: -25.718
flat angles C4'-P-C4' energy: -29.268
flat angles P-C4'-P energy: -18.958
tors. eta vs tors. theta energy: -36.044
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: 8, replica: 6
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -480.607612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.607612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.131485 (E_RNA)
where:
Base-Base interactions energy: -354.444
where: short stacking energy: -134.077
Base-Backbone interact. energy: 3.937
local terms energy: -132.774130
where:
bonds (distance) C4'-P energy: -23.473
bonds (distance) P-C4' energy: -23.210
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -20.756
tors. eta vs tors. theta energy: -34.234
Dist. restrs. and SS energy: 2.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -483.293984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.293984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.632445 (E_RNA)
where:
Base-Base interactions energy: -350.280
where: short stacking energy: -139.225
Base-Backbone interact. energy: -0.060
local terms energy: -135.292471
where:
bonds (distance) C4'-P energy: -30.060
bonds (distance) P-C4' energy: -14.386
flat angles C4'-P-C4' energy: -26.524
flat angles P-C4'-P energy: -24.447
tors. eta vs tors. theta energy: -39.876
Dist. restrs. and SS energy: 2.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -475.592945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.592945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.149651 (E_RNA)
where:
Base-Base interactions energy: -358.529
where: short stacking energy: -128.023
Base-Backbone interact. energy: 1.210
local terms energy: -119.830954
where:
bonds (distance) C4'-P energy: -25.971
bonds (distance) P-C4' energy: -15.941
flat angles C4'-P-C4' energy: -27.222
flat angles P-C4'-P energy: -17.429
tors. eta vs tors. theta energy: -33.267
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -587.595594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.595594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.631753 (E_RNA)
where:
Base-Base interactions energy: -422.409
where: short stacking energy: -174.394
Base-Backbone interact. energy: -0.020
local terms energy: -166.347281
where:
bonds (distance) C4'-P energy: -28.107
bonds (distance) P-C4' energy: -31.108
flat angles C4'-P-C4' energy: -34.763
flat angles P-C4'-P energy: -21.871
tors. eta vs tors. theta energy: -50.499
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -574.898408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.898408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.992333 (E_RNA)
where:
Base-Base interactions energy: -421.301
where: short stacking energy: -170.016
Base-Backbone interact. energy: -0.006
local terms energy: -154.355820
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -31.199
flat angles P-C4'-P energy: -23.282
tors. eta vs tors. theta energy: -47.751
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -568.645340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.645340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.694015 (E_RNA)
where:
Base-Base interactions energy: -422.585
where: short stacking energy: -160.667
Base-Backbone interact. energy: -0.414
local terms energy: -145.694959
where:
bonds (distance) C4'-P energy: -16.837
bonds (distance) P-C4' energy: -26.957
flat angles C4'-P-C4' energy: -30.083
flat angles P-C4'-P energy: -23.410
tors. eta vs tors. theta energy: -48.408
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: 4, replica: 8
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -553.764490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.764490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.825691 (E_RNA)
where:
Base-Base interactions energy: -418.743
where: short stacking energy: -161.890
Base-Backbone interact. energy: -0.002
local terms energy: -138.033008
where:
bonds (distance) C4'-P energy: -20.540
bonds (distance) P-C4' energy: -22.553
flat angles C4'-P-C4' energy: -26.713
flat angles P-C4'-P energy: -22.799
tors. eta vs tors. theta energy: -45.428
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.952 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -553.566234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.566234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.903584 (E_RNA)
where:
Base-Base interactions energy: -391.818
where: short stacking energy: -145.622
Base-Backbone interact. energy: -0.271
local terms energy: -162.178727
where:
bonds (distance) C4'-P energy: -26.706
bonds (distance) P-C4' energy: -29.909
flat angles C4'-P-C4' energy: -34.824
flat angles P-C4'-P energy: -24.535
tors. eta vs tors. theta energy: -46.205
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -508.640317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.640317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.227599 (E_RNA)
where:
Base-Base interactions energy: -380.047
where: short stacking energy: -141.930
Base-Backbone interact. energy: -1.422
local terms energy: -128.526186
where:
bonds (distance) C4'-P energy: -18.995
bonds (distance) P-C4' energy: -29.614
flat angles C4'-P-C4' energy: -31.605
flat angles P-C4'-P energy: -14.488
tors. eta vs tors. theta energy: -33.824
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -501.460699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.460699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.721518 (E_RNA)
where:
Base-Base interactions energy: -372.876
where: short stacking energy: -141.202
Base-Backbone interact. energy: -0.793
local terms energy: -128.052599
where:
bonds (distance) C4'-P energy: -25.995
bonds (distance) P-C4' energy: -23.282
flat angles C4'-P-C4' energy: -26.736
flat angles P-C4'-P energy: -17.772
tors. eta vs tors. theta energy: -34.267
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -480.807567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.807567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.417511 (E_RNA)
where:
Base-Base interactions energy: -349.243
where: short stacking energy: -138.696
Base-Backbone interact. energy: 2.446
local terms energy: -135.621035
where:
bonds (distance) C4'-P energy: -30.420
bonds (distance) P-C4' energy: -23.281
flat angles C4'-P-C4' energy: -28.544
flat angles P-C4'-P energy: -16.864
tors. eta vs tors. theta energy: -36.513
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -469.616145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.616145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.074919 (E_RNA)
where:
Base-Base interactions energy: -349.111
where: short stacking energy: -127.825
Base-Backbone interact. energy: -0.289
local terms energy: -122.675067
where:
bonds (distance) C4'-P energy: -20.522
bonds (distance) P-C4' energy: -20.603
flat angles C4'-P-C4' energy: -25.318
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -34.307
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: 10, replica: 9
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -471.585458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.585458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.761356 (E_RNA)
where:
Base-Base interactions energy: -350.616
where: short stacking energy: -128.558
Base-Backbone interact. energy: -0.821
local terms energy: -122.324682
where:
bonds (distance) C4'-P energy: -19.469
bonds (distance) P-C4' energy: -30.736
flat angles C4'-P-C4' energy: -23.635
flat angles P-C4'-P energy: -15.123
tors. eta vs tors. theta energy: -33.361
Dist. restrs. and SS energy: 2.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -586.801509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.801509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.032495 (E_RNA)
where:
Base-Base interactions energy: -430.415
where: short stacking energy: -168.674
Base-Backbone interact. energy: -0.002
local terms energy: -158.448477
where:
bonds (distance) C4'-P energy: -24.666
bonds (distance) P-C4' energy: -28.208
flat angles C4'-P-C4' energy: -27.723
flat angles P-C4'-P energy: -27.393
tors. eta vs tors. theta energy: -50.458
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -574.291883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.291883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.518334 (E_RNA)
where:
Base-Base interactions energy: -415.727
where: short stacking energy: -161.980
Base-Backbone interact. energy: -0.009
local terms energy: -158.783038
where:
bonds (distance) C4'-P energy: -21.599
bonds (distance) P-C4' energy: -28.708
flat angles C4'-P-C4' energy: -30.875
flat angles P-C4'-P energy: -27.635
tors. eta vs tors. theta energy: -49.966
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: 373
Temperature: 1.000000
Total energy: -562.269428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.269428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.901891 (E_RNA)
where:
Base-Base interactions energy: -408.210
where: short stacking energy: -160.555
Base-Backbone interact. energy: -0.059
local terms energy: -154.633347
where:
bonds (distance) C4'-P energy: -25.023
bonds (distance) P-C4' energy: -29.541
flat angles C4'-P-C4' energy: -32.954
flat angles P-C4'-P energy: -19.931
tors. eta vs tors. theta energy: -47.184
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: 4, replica: 8
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -565.973189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.973189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.178077 (E_RNA)
where:
Base-Base interactions energy: -409.052
where: short stacking energy: -160.275
Base-Backbone interact. energy: -0.016
local terms energy: -157.110236
where:
bonds (distance) C4'-P energy: -24.874
bonds (distance) P-C4' energy: -27.196
flat angles C4'-P-C4' energy: -33.280
flat angles P-C4'-P energy: -23.526
tors. eta vs tors. theta energy: -48.235
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: 3
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -548.742684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.742684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.067412 (E_RNA)
where:
Base-Base interactions energy: -409.619
where: short stacking energy: -164.458
Base-Backbone interact. energy: -0.002
local terms energy: -139.446478
where:
bonds (distance) C4'-P energy: -22.653
bonds (distance) P-C4' energy: -22.303
flat angles C4'-P-C4' energy: -29.555
flat angles P-C4'-P energy: -21.701
tors. eta vs tors. theta energy: -43.235
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: 6
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -532.322700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.322700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.804760 (E_RNA)
where:
Base-Base interactions energy: -381.266
where: short stacking energy: -146.811
Base-Backbone interact. energy: -1.588
local terms energy: -149.950601
where:
bonds (distance) C4'-P energy: -29.215
bonds (distance) P-C4' energy: -27.047
flat angles C4'-P-C4' energy: -31.530
flat angles P-C4'-P energy: -22.021
tors. eta vs tors. theta energy: -40.137
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -507.415456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.415456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.832543 (E_RNA)
where:
Base-Base interactions energy: -361.134
where: short stacking energy: -135.528
Base-Backbone interact. energy: -0.825
local terms energy: -145.873898
where:
bonds (distance) C4'-P energy: -31.206
bonds (distance) P-C4' energy: -22.636
flat angles C4'-P-C4' energy: -31.492
flat angles P-C4'-P energy: -24.050
tors. eta vs tors. theta energy: -36.490
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: 8, replica: 5
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -487.794203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.794203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.066109 (E_RNA)
where:
Base-Base interactions energy: -361.314
where: short stacking energy: -137.371
Base-Backbone interact. energy: 0.292
local terms energy: -128.044367
where:
bonds (distance) C4'-P energy: -26.053
bonds (distance) P-C4' energy: -19.023
flat angles C4'-P-C4' energy: -24.307
flat angles P-C4'-P energy: -20.606
tors. eta vs tors. theta energy: -38.056
Dist. restrs. and SS energy: 1.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -474.156222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.156222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.425678 (E_RNA)
where:
Base-Base interactions energy: -350.127
where: short stacking energy: -136.511
Base-Backbone interact. energy: 0.634
local terms energy: -125.932126
where:
bonds (distance) C4'-P energy: -22.920
bonds (distance) P-C4' energy: -24.681
flat angles C4'-P-C4' energy: -27.078
flat angles P-C4'-P energy: -15.987
tors. eta vs tors. theta energy: -35.267
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -462.735725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.735725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.252493 (E_RNA)
where:
Base-Base interactions energy: -346.849
where: short stacking energy: -137.757
Base-Backbone interact. energy: 4.016
local terms energy: -121.418713
where:
bonds (distance) C4'-P energy: -15.645
bonds (distance) P-C4' energy: -19.752
flat angles C4'-P-C4' energy: -26.649
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -36.498
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -584.581628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.581628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.727148 (E_RNA)
where:
Base-Base interactions energy: -426.570
where: short stacking energy: -167.798
Base-Backbone interact. energy: -0.001
local terms energy: -158.155981
where:
bonds (distance) C4'-P energy: -23.887
bonds (distance) P-C4' energy: -23.278
flat angles C4'-P-C4' energy: -33.603
flat angles P-C4'-P energy: -27.478
tors. eta vs tors. theta energy: -49.910
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -585.899381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.899381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.201873 (E_RNA)
where:
Base-Base interactions energy: -416.703
where: short stacking energy: -162.403
Base-Backbone interact. energy: -0.001
local terms energy: -169.497895
where:
bonds (distance) C4'-P energy: -30.412
bonds (distance) P-C4' energy: -30.093
flat angles C4'-P-C4' energy: -33.425
flat angles P-C4'-P energy: -25.670
tors. eta vs tors. theta energy: -49.897
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -575.641488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.641488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.076241 (E_RNA)
where:
Base-Base interactions energy: -416.875
where: short stacking energy: -164.450
Base-Backbone interact. energy: -0.248
local terms energy: -158.953362
where:
bonds (distance) C4'-P energy: -26.868
bonds (distance) P-C4' energy: -27.441
flat angles C4'-P-C4' energy: -33.266
flat angles P-C4'-P energy: -22.353
tors. eta vs tors. theta energy: -49.026
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -562.164307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.164307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.323839 (E_RNA)
where:
Base-Base interactions energy: -414.574
where: short stacking energy: -164.820
Base-Backbone interact. energy: -0.003
local terms energy: -147.746630
where:
bonds (distance) C4'-P energy: -27.228
bonds (distance) P-C4' energy: -24.356
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -17.331
tors. eta vs tors. theta energy: -47.771
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -553.899276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.899276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.245198 (E_RNA)
where:
Base-Base interactions energy: -401.843
where: short stacking energy: -161.483
Base-Backbone interact. energy: -0.017
local terms energy: -153.562635
where:
bonds (distance) C4'-P energy: -28.387
bonds (distance) P-C4' energy: -25.415
flat angles C4'-P-C4' energy: -33.489
flat angles P-C4'-P energy: -15.775
tors. eta vs tors. theta energy: -50.497
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -528.664175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.664175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.324759 (E_RNA)
where:
Base-Base interactions energy: -383.107
where: short stacking energy: -152.424
Base-Backbone interact. energy: -0.236
local terms energy: -145.982376
where:
bonds (distance) C4'-P energy: -24.487
bonds (distance) P-C4' energy: -26.009
flat angles C4'-P-C4' energy: -31.212
flat angles P-C4'-P energy: -25.031
tors. eta vs tors. theta energy: -39.244
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: 2
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -512.208496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.208496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.832625 (E_RNA)
where:
Base-Base interactions energy: -375.547
where: short stacking energy: -139.973
Base-Backbone interact. energy: -0.987
local terms energy: -136.298742
where:
bonds (distance) C4'-P energy: -27.956
bonds (distance) P-C4' energy: -19.945
flat angles C4'-P-C4' energy: -33.606
flat angles P-C4'-P energy: -19.352
tors. eta vs tors. theta energy: -35.440
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: 8, replica: 5
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -487.209531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.209531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.034385 (E_RNA)
where:
Base-Base interactions energy: -354.215
where: short stacking energy: -132.279
Base-Backbone interact. energy: 0.086
local terms energy: -138.384458
where:
bonds (distance) C4'-P energy: -24.749
bonds (distance) P-C4' energy: -29.925
flat angles C4'-P-C4' energy: -31.393
flat angles P-C4'-P energy: -19.220
tors. eta vs tors. theta energy: -33.098
Dist. restrs. and SS energy: 4.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -476.079267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.079267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.570026 (E_RNA)
where:
Base-Base interactions energy: -353.869
where: short stacking energy: -127.761
Base-Backbone interact. energy: 0.857
local terms energy: -123.558271
where:
bonds (distance) C4'-P energy: -22.501
bonds (distance) P-C4' energy: -29.348
flat angles C4'-P-C4' energy: -23.248
flat angles P-C4'-P energy: -13.951
tors. eta vs tors. theta energy: -34.510
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: 10, replica: 10
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -455.859913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.859913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.123176 (E_RNA)
where:
Base-Base interactions energy: -331.699
where: short stacking energy: -129.505
Base-Backbone interact. energy: -0.039
local terms energy: -130.385017
where:
bonds (distance) C4'-P energy: -23.635
bonds (distance) P-C4' energy: -23.808
flat angles C4'-P-C4' energy: -28.826
flat angles P-C4'-P energy: -17.708
tors. eta vs tors. theta energy: -36.408
Dist. restrs. and SS energy: 6.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -584.851447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.851447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.005436 (E_RNA)
where:
Base-Base interactions energy: -425.677
where: short stacking energy: -170.879
Base-Backbone interact. energy: -0.165
local terms energy: -159.163324
where:
bonds (distance) C4'-P energy: -21.619
bonds (distance) P-C4' energy: -31.004
flat angles C4'-P-C4' energy: -31.937
flat angles P-C4'-P energy: -24.878
tors. eta vs tors. theta energy: -49.725
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -570.678066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.678066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.691698 (E_RNA)
where:
Base-Base interactions energy: -408.386
where: short stacking energy: -160.410
Base-Backbone interact. energy: -0.001
local terms energy: -162.304471
where:
bonds (distance) C4'-P energy: -28.122
bonds (distance) P-C4' energy: -28.354
flat angles C4'-P-C4' energy: -35.316
flat angles P-C4'-P energy: -22.952
tors. eta vs tors. theta energy: -47.560
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -575.505489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.505489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.590210 (E_RNA)
where:
Base-Base interactions energy: -415.194
where: short stacking energy: -166.845
Base-Backbone interact. energy: -0.001
local terms energy: -160.395612
where:
bonds (distance) C4'-P energy: -29.505
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -34.005
flat angles P-C4'-P energy: -22.694
tors. eta vs tors. theta energy: -46.664
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: 4, replica: 4
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -566.146434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.146434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.335212 (E_RNA)
where:
Base-Base interactions energy: -412.877
where: short stacking energy: -168.778
Base-Backbone interact. energy: -0.308
local terms energy: -153.150319
where:
bonds (distance) C4'-P energy: -29.162
bonds (distance) P-C4' energy: -23.679
flat angles C4'-P-C4' energy: -30.638
flat angles P-C4'-P energy: -23.329
tors. eta vs tors. theta energy: -46.341
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: 3
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -540.236952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.236952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.915601 (E_RNA)
where:
Base-Base interactions energy: -385.348
where: short stacking energy: -146.933
Base-Backbone interact. energy: -0.240
local terms energy: -157.830360
where:
bonds (distance) C4'-P energy: -25.964
bonds (distance) P-C4' energy: -33.266
flat angles C4'-P-C4' energy: -31.533
flat angles P-C4'-P energy: -18.383
tors. eta vs tors. theta energy: -48.683
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.503 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -527.208664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.208664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.616047 (E_RNA)
where:
Base-Base interactions energy: -394.194
where: short stacking energy: -143.045
Base-Backbone interact. energy: 1.221
local terms energy: -134.642671
where:
bonds (distance) C4'-P energy: -31.028
bonds (distance) P-C4' energy: -15.463
flat angles C4'-P-C4' energy: -28.742
flat angles P-C4'-P energy: -24.930
tors. eta vs tors. theta energy: -34.479
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -514.033570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.033570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.184462 (E_RNA)
where:
Base-Base interactions energy: -386.880
where: short stacking energy: -141.125
Base-Backbone interact. energy: -0.274
local terms energy: -127.030402
where:
bonds (distance) C4'-P energy: -23.151
bonds (distance) P-C4' energy: -24.357
flat angles C4'-P-C4' energy: -30.614
flat angles P-C4'-P energy: -13.576
tors. eta vs tors. theta energy: -35.332
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: 5
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -497.151312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.151312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.551365 (E_RNA)
where:
Base-Base interactions energy: -368.246
where: short stacking energy: -136.445
Base-Backbone interact. energy: -0.046
local terms energy: -130.259955
where:
bonds (distance) C4'-P energy: -22.356
bonds (distance) P-C4' energy: -19.311
flat angles C4'-P-C4' energy: -32.351
flat angles P-C4'-P energy: -18.476
tors. eta vs tors. theta energy: -37.766
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -474.978887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.978887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.158398 (E_RNA)
where:
Base-Base interactions energy: -356.016
where: short stacking energy: -129.749
Base-Backbone interact. energy: 1.839
local terms energy: -122.980857
where:
bonds (distance) C4'-P energy: -23.173
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -15.730
tors. eta vs tors. theta energy: -36.239
Dist. restrs. and SS energy: 2.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -467.254896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.254896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.654420 (E_RNA)
where:
Base-Base interactions energy: -339.706
where: short stacking energy: -131.332
Base-Backbone interact. energy: -0.668
local terms energy: -128.279923
where:
bonds (distance) C4'-P energy: -22.263
bonds (distance) P-C4' energy: -29.449
flat angles C4'-P-C4' energy: -24.825
flat angles P-C4'-P energy: -17.941
tors. eta vs tors. theta energy: -33.802
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -576.712434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.712434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.891142 (E_RNA)
where:
Base-Base interactions energy: -422.250
where: short stacking energy: -169.876
Base-Backbone interact. energy: -0.003
local terms energy: -154.934630
where:
bonds (distance) C4'-P energy: -29.696
bonds (distance) P-C4' energy: -29.026
flat angles C4'-P-C4' energy: -25.589
flat angles P-C4'-P energy: -25.290
tors. eta vs tors. theta energy: -45.333
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -577.105859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.105859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.428992 (E_RNA)
where:
Base-Base interactions energy: -418.716
where: short stacking energy: -162.576
Base-Backbone interact. energy: -0.001
local terms energy: -159.335591
where:
bonds (distance) C4'-P energy: -25.527
bonds (distance) P-C4' energy: -28.527
flat angles C4'-P-C4' energy: -32.563
flat angles P-C4'-P energy: -25.492
tors. eta vs tors. theta energy: -47.227
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -575.108810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.108810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.551011 (E_RNA)
where:
Base-Base interactions energy: -421.007
where: short stacking energy: -173.091
Base-Backbone interact. energy: -0.316
local terms energy: -154.227235
where:
bonds (distance) C4'-P energy: -25.838
bonds (distance) P-C4' energy: -25.978
flat angles C4'-P-C4' energy: -31.541
flat angles P-C4'-P energy: -20.487
tors. eta vs tors. theta energy: -50.383
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: 4, replica: 4
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -553.917656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.917656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.255082 (E_RNA)
where:
Base-Base interactions energy: -398.202
where: short stacking energy: -162.300
Base-Backbone interact. energy: -0.004
local terms energy: -156.049192
where:
bonds (distance) C4'-P energy: -28.517
bonds (distance) P-C4' energy: -28.878
flat angles C4'-P-C4' energy: -28.892
flat angles P-C4'-P energy: -22.442
tors. eta vs tors. theta energy: -47.320
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: 3
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -537.675256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.675256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.045548 (E_RNA)
where:
Base-Base interactions energy: -390.326
where: short stacking energy: -150.662
Base-Backbone interact. energy: -0.051
local terms energy: -149.810213
where:
bonds (distance) C4'-P energy: -20.917
bonds (distance) P-C4' energy: -32.332
flat angles C4'-P-C4' energy: -27.749
flat angles P-C4'-P energy: -23.905
tors. eta vs tors. theta energy: -44.908
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.142 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -507.898128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.898128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.367346 (E_RNA)
where:
Base-Base interactions energy: -380.773
where: short stacking energy: -147.582
Base-Backbone interact. energy: 1.336
local terms energy: -128.929556
where:
bonds (distance) C4'-P energy: -21.760
bonds (distance) P-C4' energy: -23.269
flat angles C4'-P-C4' energy: -29.842
flat angles P-C4'-P energy: -17.598
tors. eta vs tors. theta energy: -36.460
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -490.511789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.511789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.949362 (E_RNA)
where:
Base-Base interactions energy: -370.702
where: short stacking energy: -139.842
Base-Backbone interact. energy: 0.508
local terms energy: -120.755243
where:
bonds (distance) C4'-P energy: -17.652
bonds (distance) P-C4' energy: -23.227
flat angles C4'-P-C4' energy: -29.853
flat angles P-C4'-P energy: -16.332
tors. eta vs tors. theta energy: -33.692
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: 6
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -490.764626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.764626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.605250 (E_RNA)
where:
Base-Base interactions energy: -363.514
where: short stacking energy: -140.126
Base-Backbone interact. energy: -0.505
local terms energy: -130.586905
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -22.773
flat angles C4'-P-C4' energy: -28.934
flat angles P-C4'-P energy: -14.805
tors. eta vs tors. theta energy: -37.505
Dist. restrs. and SS energy: 3.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -475.321357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.321357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.146966 (E_RNA)
where:
Base-Base interactions energy: -339.282
where: short stacking energy: -127.663
Base-Backbone interact. energy: -0.943
local terms energy: -136.922426
where:
bonds (distance) C4'-P energy: -24.571
bonds (distance) P-C4' energy: -31.619
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -16.154
tors. eta vs tors. theta energy: -33.478
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -466.643176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.643176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.915714 (E_RNA)
where:
Base-Base interactions energy: -357.345
where: short stacking energy: -134.269
Base-Backbone interact. energy: 4.773
local terms energy: -114.343832
where:
bonds (distance) C4'-P energy: -24.505
bonds (distance) P-C4' energy: -16.649
flat angles C4'-P-C4' energy: -25.647
flat angles P-C4'-P energy: -15.545
tors. eta vs tors. theta energy: -31.999
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: 1, replica: 1
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -578.977214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.977214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.164588 (E_RNA)
where:
Base-Base interactions energy: -424.876
where: short stacking energy: -170.373
Base-Backbone interact. energy: -0.008
local terms energy: -154.279757
where:
bonds (distance) C4'-P energy: -29.280
bonds (distance) P-C4' energy: -25.939
flat angles C4'-P-C4' energy: -29.837
flat angles P-C4'-P energy: -20.190
tors. eta vs tors. theta energy: -49.033
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: 8
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -573.052232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.052232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.498911 (E_RNA)
where:
Base-Base interactions energy: -416.583
where: short stacking energy: -159.582
Base-Backbone interact. energy: -0.031
local terms energy: -156.885159
where:
bonds (distance) C4'-P energy: -26.862
bonds (distance) P-C4' energy: -30.317
flat angles C4'-P-C4' energy: -33.150
flat angles P-C4'-P energy: -18.924
tors. eta vs tors. theta energy: -47.632
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: 3, replica: 7
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -576.111469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.111469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.315012 (E_RNA)
where:
Base-Base interactions energy: -419.804
where: short stacking energy: -170.048
Base-Backbone interact. energy: -0.752
local terms energy: -155.758568
where:
bonds (distance) C4'-P energy: -23.850
bonds (distance) P-C4' energy: -21.447
flat angles C4'-P-C4' energy: -35.429
flat angles P-C4'-P energy: -25.673
tors. eta vs tors. theta energy: -49.361
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: 4, replica: 3
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -557.733670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.733670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.510398 (E_RNA)
where:
Base-Base interactions energy: -407.957
where: short stacking energy: -165.937
Base-Backbone interact. energy: -0.634
local terms energy: -153.283617
where:
bonds (distance) C4'-P energy: -24.420
bonds (distance) P-C4' energy: -28.363
flat angles C4'-P-C4' energy: -29.418
flat angles P-C4'-P energy: -24.336
tors. eta vs tors. theta energy: -46.746
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.364 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -544.442561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.442561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.095530 (E_RNA)
where:
Base-Base interactions energy: -396.898
where: short stacking energy: -162.101
Base-Backbone interact. energy: -0.008
local terms energy: -148.189319
where:
bonds (distance) C4'-P energy: -29.236
bonds (distance) P-C4' energy: -20.240
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -22.774
tors. eta vs tors. theta energy: -46.309
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -495.317788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.317788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.739179 (E_RNA)
where:
Base-Base interactions energy: -381.033
where: short stacking energy: -148.407
Base-Backbone interact. energy: 2.232
local terms energy: -116.937737
where:
bonds (distance) C4'-P energy: -18.446
bonds (distance) P-C4' energy: -17.698
flat angles C4'-P-C4' energy: -28.977
flat angles P-C4'-P energy: -17.423
tors. eta vs tors. theta energy: -34.393
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -510.966599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.966599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.453888 (E_RNA)
where:
Base-Base interactions energy: -379.273
where: short stacking energy: -140.130
Base-Backbone interact. energy: -0.389
local terms energy: -131.792691
where:
bonds (distance) C4'-P energy: -24.604
bonds (distance) P-C4' energy: -25.641
flat angles C4'-P-C4' energy: -26.691
flat angles P-C4'-P energy: -18.432
tors. eta vs tors. theta energy: -36.425
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: 9
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -471.385569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.385569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.744514 (E_RNA)
where:
Base-Base interactions energy: -343.062
where: short stacking energy: -127.936
Base-Backbone interact. energy: -0.137
local terms energy: -129.545442
where:
bonds (distance) C4'-P energy: -18.108
bonds (distance) P-C4' energy: -30.603
flat angles C4'-P-C4' energy: -28.768
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -29.671
Dist. restrs. and SS energy: 1.359 (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: 6
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -484.737684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.737684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.163443 (E_RNA)
where:
Base-Base interactions energy: -364.536
where: short stacking energy: -129.555
Base-Backbone interact. energy: 1.679
local terms energy: -122.305934
where:
bonds (distance) C4'-P energy: -26.579
bonds (distance) P-C4' energy: -23.851
flat angles C4'-P-C4' energy: -19.131
flat angles P-C4'-P energy: -19.277
tors. eta vs tors. theta energy: -33.467
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -464.516392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.516392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.302522 (E_RNA)
where:
Base-Base interactions energy: -356.868
where: short stacking energy: -128.269
Base-Backbone interact. energy: -0.470
local terms energy: -107.963999
where:
bonds (distance) C4'-P energy: -16.863
bonds (distance) P-C4' energy: -13.472
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -16.066
tors. eta vs tors. theta energy: -30.125
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -590.870709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.870709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.212885 (E_RNA)
where:
Base-Base interactions energy: -429.059
where: short stacking energy: -175.397
Base-Backbone interact. energy: -0.009
local terms energy: -162.614107
where:
bonds (distance) C4'-P energy: -27.481
bonds (distance) P-C4' energy: -28.091
flat angles C4'-P-C4' energy: -30.161
flat angles P-C4'-P energy: -25.813
tors. eta vs tors. theta energy: -51.068
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -574.860728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.860728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.947917 (E_RNA)
where:
Base-Base interactions energy: -410.586
where: short stacking energy: -159.010
Base-Backbone interact. energy: -0.011
local terms energy: -164.350714
where:
bonds (distance) C4'-P energy: -30.855
bonds (distance) P-C4' energy: -31.697
flat angles C4'-P-C4' energy: -27.504
flat angles P-C4'-P energy: -22.951
tors. eta vs tors. theta energy: -51.344
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: 378
Temperature: 1.000000
Total energy: -570.446041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.446041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.557775 (E_RNA)
where:
Base-Base interactions energy: -409.890
where: short stacking energy: -163.329
Base-Backbone interact. energy: -0.399
local terms energy: -160.268747
where:
bonds (distance) C4'-P energy: -25.142
bonds (distance) P-C4' energy: -27.995
flat angles C4'-P-C4' energy: -34.929
flat angles P-C4'-P energy: -25.471
tors. eta vs tors. theta energy: -46.732
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: 4, replica: 3
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -554.304182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.304182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.560382 (E_RNA)
where:
Base-Base interactions energy: -409.855
where: short stacking energy: -157.799
Base-Backbone interact. energy: -0.126
local terms energy: -148.493379
where:
bonds (distance) C4'-P energy: -31.939
bonds (distance) P-C4' energy: -22.565
flat angles C4'-P-C4' energy: -26.551
flat angles P-C4'-P energy: -19.166
tors. eta vs tors. theta energy: -48.273
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.914 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -523.785952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.785952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.110731 (E_RNA)
where:
Base-Base interactions energy: -388.597
where: short stacking energy: -146.137
Base-Backbone interact. energy: -0.322
local terms energy: -135.191143
where:
bonds (distance) C4'-P energy: -19.901
bonds (distance) P-C4' energy: -30.827
flat angles C4'-P-C4' energy: -31.723
flat angles P-C4'-P energy: -16.112
tors. eta vs tors. theta energy: -36.629
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: 4
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -540.360968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.360968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.545481 (E_RNA)
where:
Base-Base interactions energy: -397.257
where: short stacking energy: -152.508
Base-Backbone interact. energy: -0.055
local terms energy: -143.234438
where:
bonds (distance) C4'-P energy: -23.090
bonds (distance) P-C4' energy: -19.970
flat angles C4'-P-C4' energy: -31.374
flat angles P-C4'-P energy: -21.607
tors. eta vs tors. theta energy: -47.193
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: 7, replica: 2
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -502.007255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.007255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.025007 (E_RNA)
where:
Base-Base interactions energy: -370.360
where: short stacking energy: -139.711
Base-Backbone interact. energy: 0.973
local terms energy: -133.638295
where:
bonds (distance) C4'-P energy: -23.353
bonds (distance) P-C4' energy: -24.670
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -21.209
tors. eta vs tors. theta energy: -33.360
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -454.870881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.870881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.224805 (E_RNA)
where:
Base-Base interactions energy: -336.266
where: short stacking energy: -124.471
Base-Backbone interact. energy: -0.244
local terms energy: -120.714796
where:
bonds (distance) C4'-P energy: -21.280
bonds (distance) P-C4' energy: -28.666
flat angles C4'-P-C4' energy: -26.403
flat angles P-C4'-P energy: -14.071
tors. eta vs tors. theta energy: -30.295
Dist. restrs. and SS energy: 2.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -495.491701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.491701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.453927 (E_RNA)
where:
Base-Base interactions energy: -361.492
where: short stacking energy: -138.248
Base-Backbone interact. energy: 2.136
local terms energy: -137.098062
where:
bonds (distance) C4'-P energy: -24.860
bonds (distance) P-C4' energy: -24.727
flat angles C4'-P-C4' energy: -27.083
flat angles P-C4'-P energy: -23.324
tors. eta vs tors. theta energy: -37.104
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -477.411695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.411695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.315808 (E_RNA)
where:
Base-Base interactions energy: -353.309
where: short stacking energy: -136.203
Base-Backbone interact. energy: -0.655
local terms energy: -124.805670
where:
bonds (distance) C4'-P energy: -18.906
bonds (distance) P-C4' energy: -25.333
flat angles C4'-P-C4' energy: -30.152
flat angles P-C4'-P energy: -19.527
tors. eta vs tors. theta energy: -30.887
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -593.490512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.490512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.805494 (E_RNA)
where:
Base-Base interactions energy: -427.551
where: short stacking energy: -167.571
Base-Backbone interact. energy: -0.001
local terms energy: -166.252661
where:
bonds (distance) C4'-P energy: -32.073
bonds (distance) P-C4' energy: -28.833
flat angles C4'-P-C4' energy: -30.032
flat angles P-C4'-P energy: -24.722
tors. eta vs tors. theta energy: -50.592
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -580.677196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.677196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.097292 (E_RNA)
where:
Base-Base interactions energy: -417.302
where: short stacking energy: -165.381
Base-Backbone interact. energy: -0.577
local terms energy: -163.217545
where:
bonds (distance) C4'-P energy: -25.140
bonds (distance) P-C4' energy: -27.637
flat angles C4'-P-C4' energy: -33.685
flat angles P-C4'-P energy: -26.400
tors. eta vs tors. theta energy: -50.356
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -576.483816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.483816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.700670 (E_RNA)
where:
Base-Base interactions energy: -419.414
where: short stacking energy: -170.244
Base-Backbone interact. energy: -0.001
local terms energy: -157.285390
where:
bonds (distance) C4'-P energy: -30.395
bonds (distance) P-C4' energy: -24.741
flat angles C4'-P-C4' energy: -28.372
flat angles P-C4'-P energy: -25.831
tors. eta vs tors. theta energy: -47.946
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -546.876665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.876665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.929828 (E_RNA)
where:
Base-Base interactions energy: -395.272
where: short stacking energy: -148.910
Base-Backbone interact. energy: -0.245
local terms energy: -152.925227
where:
bonds (distance) C4'-P energy: -26.653
bonds (distance) P-C4' energy: -27.071
flat angles C4'-P-C4' energy: -30.414
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -45.912
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -518.686988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.686988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.467788 (E_RNA)
where:
Base-Base interactions energy: -387.630
where: short stacking energy: -147.246
Base-Backbone interact. energy: 0.402
local terms energy: -132.240312
where:
bonds (distance) C4'-P energy: -19.972
bonds (distance) P-C4' energy: -22.095
flat angles C4'-P-C4' energy: -31.242
flat angles P-C4'-P energy: -23.881
tors. eta vs tors. theta energy: -35.052
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -553.492373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.492373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.240611 (E_RNA)
where:
Base-Base interactions energy: -395.320
where: short stacking energy: -155.955
Base-Backbone interact. energy: -0.252
local terms energy: -158.667754
where:
bonds (distance) C4'-P energy: -24.509
bonds (distance) P-C4' energy: -30.989
flat angles C4'-P-C4' energy: -32.388
flat angles P-C4'-P energy: -22.323
tors. eta vs tors. theta energy: -48.459
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -492.219036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.219036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.483955 (E_RNA)
where:
Base-Base interactions energy: -364.443
where: short stacking energy: -137.095
Base-Backbone interact. energy: -1.065
local terms energy: -126.976010
where:
bonds (distance) C4'-P energy: -26.183
bonds (distance) P-C4' energy: -14.722
flat angles C4'-P-C4' energy: -31.319
flat angles P-C4'-P energy: -18.938
tors. eta vs tors. theta energy: -35.813
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: 8, replica: 6
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -489.101539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.101539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.621278 (E_RNA)
where:
Base-Base interactions energy: -361.405
where: short stacking energy: -136.616
Base-Backbone interact. energy: 1.363
local terms energy: -129.579197
where:
bonds (distance) C4'-P energy: -22.723
bonds (distance) P-C4' energy: -25.079
flat angles C4'-P-C4' energy: -24.673
flat angles P-C4'-P energy: -21.668
tors. eta vs tors. theta energy: -35.436
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: 9, replica: 9
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -450.653186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.653186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.403795 (E_RNA)
where:
Base-Base interactions energy: -327.738
where: short stacking energy: -117.486
Base-Backbone interact. energy: 0.567
local terms energy: -128.232518
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -20.709
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -16.063
tors. eta vs tors. theta energy: -32.331
Dist. restrs. and SS energy: 4.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -465.919171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.919171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.182657 (E_RNA)
where:
Base-Base interactions energy: -361.676
where: short stacking energy: -130.584
Base-Backbone interact. energy: 1.235
local terms energy: -106.254071
where:
bonds (distance) C4'-P energy: -22.438
bonds (distance) P-C4' energy: -17.031
flat angles C4'-P-C4' energy: -20.776
flat angles P-C4'-P energy: -12.208
tors. eta vs tors. theta energy: -33.800
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -584.632204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.632204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.703599 (E_RNA)
where:
Base-Base interactions energy: -418.966
where: short stacking energy: -166.602
Base-Backbone interact. energy: -0.146
local terms energy: -165.592467
where:
bonds (distance) C4'-P energy: -29.521
bonds (distance) P-C4' energy: -30.821
flat angles C4'-P-C4' energy: -33.551
flat angles P-C4'-P energy: -23.567
tors. eta vs tors. theta energy: -48.132
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -578.864888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.864888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.474406 (E_RNA)
where:
Base-Base interactions energy: -413.803
where: short stacking energy: -167.073
Base-Backbone interact. energy: -0.411
local terms energy: -165.259728
where:
bonds (distance) C4'-P energy: -30.341
bonds (distance) P-C4' energy: -31.008
flat angles C4'-P-C4' energy: -32.189
flat angles P-C4'-P energy: -25.019
tors. eta vs tors. theta energy: -46.702
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: 3, replica: 8
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -567.098803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.098803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.450967 (E_RNA)
where:
Base-Base interactions energy: -417.914
where: short stacking energy: -165.331
Base-Backbone interact. energy: -0.019
local terms energy: -149.517738
where:
bonds (distance) C4'-P energy: -22.907
bonds (distance) P-C4' energy: -28.296
flat angles C4'-P-C4' energy: -28.556
flat angles P-C4'-P energy: -21.182
tors. eta vs tors. theta energy: -48.577
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -542.189368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.189368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.438547 (E_RNA)
where:
Base-Base interactions energy: -396.292
where: short stacking energy: -148.633
Base-Backbone interact. energy: -0.097
local terms energy: -146.297719
where:
bonds (distance) C4'-P energy: -21.810
bonds (distance) P-C4' energy: -31.972
flat angles C4'-P-C4' energy: -22.060
flat angles P-C4'-P energy: -23.309
tors. eta vs tors. theta energy: -47.146
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -555.249229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.249229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.506400 (E_RNA)
where:
Base-Base interactions energy: -400.597
where: short stacking energy: -151.451
Base-Backbone interact. energy: -0.228
local terms energy: -154.681645
where:
bonds (distance) C4'-P energy: -21.810
bonds (distance) P-C4' energy: -28.995
flat angles C4'-P-C4' energy: -31.430
flat angles P-C4'-P energy: -24.173
tors. eta vs tors. theta energy: -48.274
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -514.318793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.318793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.857420 (E_RNA)
where:
Base-Base interactions energy: -388.901
where: short stacking energy: -147.362
Base-Backbone interact. energy: 0.780
local terms energy: -126.736373
where:
bonds (distance) C4'-P energy: -23.315
bonds (distance) P-C4' energy: -22.812
flat angles C4'-P-C4' energy: -25.611
flat angles P-C4'-P energy: -19.900
tors. eta vs tors. theta energy: -35.098
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -500.905668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.905668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.377801 (E_RNA)
where:
Base-Base interactions energy: -373.151
where: short stacking energy: -129.509
Base-Backbone interact. energy: 1.598
local terms energy: -129.824331
where:
bonds (distance) C4'-P energy: -23.804
bonds (distance) P-C4' energy: -26.679
flat angles C4'-P-C4' energy: -31.433
flat angles P-C4'-P energy: -17.445
tors. eta vs tors. theta energy: -30.463
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -485.008038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.008038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.276195 (E_RNA)
where:
Base-Base interactions energy: -361.032
where: short stacking energy: -138.176
Base-Backbone interact. energy: 1.049
local terms energy: -126.293977
where:
bonds (distance) C4'-P energy: -21.557
bonds (distance) P-C4' energy: -18.783
flat angles C4'-P-C4' energy: -32.295
flat angles P-C4'-P energy: -17.387
tors. eta vs tors. theta energy: -36.273
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -468.609343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.609343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.708064 (E_RNA)
where:
Base-Base interactions energy: -346.953
where: short stacking energy: -128.591
Base-Backbone interact. energy: 0.020
local terms energy: -122.829734
where:
bonds (distance) C4'-P energy: -24.776
bonds (distance) P-C4' energy: -18.102
flat angles C4'-P-C4' energy: -24.059
flat angles P-C4'-P energy: -17.314
tors. eta vs tors. theta energy: -38.579
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -451.875422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.875422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.972998 (E_RNA)
where:
Base-Base interactions energy: -336.161
where: short stacking energy: -130.042
Base-Backbone interact. energy: 1.626
local terms energy: -118.437653
where:
bonds (distance) C4'-P energy: -17.764
bonds (distance) P-C4' energy: -19.249
flat angles C4'-P-C4' energy: -30.454
flat angles P-C4'-P energy: -18.891
tors. eta vs tors. theta energy: -32.079
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: 1, replica: 7
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -588.438150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.438150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.959290 (E_RNA)
where:
Base-Base interactions energy: -423.861
where: short stacking energy: -167.474
Base-Backbone interact. energy: -0.165
local terms energy: -164.932914
where:
bonds (distance) C4'-P energy: -29.920
bonds (distance) P-C4' energy: -26.738
flat angles C4'-P-C4' energy: -34.052
flat angles P-C4'-P energy: -25.478
tors. eta vs tors. theta energy: -48.744
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -578.098891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.098891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.234395 (E_RNA)
where:
Base-Base interactions energy: -416.221
where: short stacking energy: -161.589
Base-Backbone interact. energy: -0.084
local terms energy: -161.929621
where:
bonds (distance) C4'-P energy: -28.350
bonds (distance) P-C4' energy: -29.628
flat angles C4'-P-C4' energy: -30.254
flat angles P-C4'-P energy: -25.869
tors. eta vs tors. theta energy: -47.828
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -557.335703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.335703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.700486 (E_RNA)
where:
Base-Base interactions energy: -403.339
where: short stacking energy: -159.118
Base-Backbone interact. energy: -0.014
local terms energy: -154.636850
where:
bonds (distance) C4'-P energy: -27.949
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -27.680
flat angles P-C4'-P energy: -26.866
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: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -567.283428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.283428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.476243 (E_RNA)
where:
Base-Base interactions energy: -409.226
where: short stacking energy: -163.551
Base-Backbone interact. energy: -0.005
local terms energy: -158.245031
where:
bonds (distance) C4'-P energy: -26.352
bonds (distance) P-C4' energy: -31.049
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -23.553
tors. eta vs tors. theta energy: -46.093
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -550.131558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.131558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.488696 (E_RNA)
where:
Base-Base interactions energy: -398.791
where: short stacking energy: -158.873
Base-Backbone interact. energy: -0.241
local terms energy: -152.834530
where:
bonds (distance) C4'-P energy: -28.186
bonds (distance) P-C4' energy: -23.694
flat angles C4'-P-C4' energy: -30.767
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -48.327
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -504.645723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.645723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.175154 (E_RNA)
where:
Base-Base interactions energy: -374.518
where: short stacking energy: -140.344
Base-Backbone interact. energy: 3.263
local terms energy: -133.919442
where:
bonds (distance) C4'-P energy: -25.304
bonds (distance) P-C4' energy: -20.518
flat angles C4'-P-C4' energy: -28.594
flat angles P-C4'-P energy: -22.868
tors. eta vs tors. theta energy: -36.636
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: 7, replica: 5
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -505.924020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.924020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.740059 (E_RNA)
where:
Base-Base interactions energy: -377.039
where: short stacking energy: -136.921
Base-Backbone interact. energy: -1.238
local terms energy: -128.463496
where:
bonds (distance) C4'-P energy: -23.824
bonds (distance) P-C4' energy: -18.970
flat angles C4'-P-C4' energy: -27.508
flat angles P-C4'-P energy: -21.491
tors. eta vs tors. theta energy: -36.670
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -489.614204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.614204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.987715 (E_RNA)
where:
Base-Base interactions energy: -372.762
where: short stacking energy: -146.199
Base-Backbone interact. energy: 1.990
local terms energy: -120.216038
where:
bonds (distance) C4'-P energy: -16.108
bonds (distance) P-C4' energy: -18.587
flat angles C4'-P-C4' energy: -29.456
flat angles P-C4'-P energy: -17.684
tors. eta vs tors. theta energy: -38.381
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -494.962711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.962711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.547829 (E_RNA)
where:
Base-Base interactions energy: -361.006
where: short stacking energy: -130.432
Base-Backbone interact. energy: -1.216
local terms energy: -134.641958
where:
bonds (distance) C4'-P energy: -23.711
bonds (distance) P-C4' energy: -25.735
flat angles C4'-P-C4' energy: -29.279
flat angles P-C4'-P energy: -18.065
tors. eta vs tors. theta energy: -37.852
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -438.911919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.911919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.181456 (E_RNA)
where:
Base-Base interactions energy: -336.069
where: short stacking energy: -123.526
Base-Backbone interact. energy: 0.553
local terms energy: -105.665669
where:
bonds (distance) C4'-P energy: -23.108
bonds (distance) P-C4' energy: -10.838
flat angles C4'-P-C4' energy: -25.542
flat angles P-C4'-P energy: -15.518
tors. eta vs tors. theta energy: -30.659
Dist. restrs. and SS energy: 2.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -588.324858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.324858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.801460 (E_RNA)
where:
Base-Base interactions energy: -422.502
where: short stacking energy: -170.768
Base-Backbone interact. energy: -0.000
local terms energy: -166.298604
where:
bonds (distance) C4'-P energy: -26.998
bonds (distance) P-C4' energy: -29.981
flat angles C4'-P-C4' energy: -35.272
flat angles P-C4'-P energy: -26.253
tors. eta vs tors. theta energy: -47.795
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: 1
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -582.098942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.098942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.408627 (E_RNA)
where:
Base-Base interactions energy: -423.358
where: short stacking energy: -165.699
Base-Backbone interact. energy: -0.001
local terms energy: -159.049538
where:
bonds (distance) C4'-P energy: -26.041
bonds (distance) P-C4' energy: -29.306
flat angles C4'-P-C4' energy: -31.855
flat angles P-C4'-P energy: -22.618
tors. eta vs tors. theta energy: -49.229
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -566.258981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.258981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.268626 (E_RNA)
where:
Base-Base interactions energy: -411.919
where: short stacking energy: -160.100
Base-Backbone interact. energy: -0.002
local terms energy: -154.347962
where:
bonds (distance) C4'-P energy: -28.883
bonds (distance) P-C4' energy: -22.481
flat angles C4'-P-C4' energy: -34.276
flat angles P-C4'-P energy: -19.220
tors. eta vs tors. theta energy: -49.488
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -574.090255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.090255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.421100 (E_RNA)
where:
Base-Base interactions energy: -409.841
where: short stacking energy: -163.630
Base-Backbone interact. energy: -0.000
local terms energy: -164.579614
where:
bonds (distance) C4'-P energy: -27.333
bonds (distance) P-C4' energy: -25.977
flat angles C4'-P-C4' energy: -33.977
flat angles P-C4'-P energy: -26.703
tors. eta vs tors. theta energy: -50.589
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: 6
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -526.341680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.341680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.788864 (E_RNA)
where:
Base-Base interactions energy: -389.365
where: short stacking energy: -148.667
Base-Backbone interact. energy: 1.929
local terms energy: -139.352374
where:
bonds (distance) C4'-P energy: -19.772
bonds (distance) P-C4' energy: -27.693
flat angles C4'-P-C4' energy: -30.200
flat angles P-C4'-P energy: -23.881
tors. eta vs tors. theta energy: -37.807
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: 3
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -537.037723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.037723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.295471 (E_RNA)
where:
Base-Base interactions energy: -410.224
where: short stacking energy: -164.353
Base-Backbone interact. energy: -0.043
local terms energy: -130.631135
where:
bonds (distance) C4'-P energy: -19.606
bonds (distance) P-C4' energy: -17.249
flat angles C4'-P-C4' energy: -29.700
flat angles P-C4'-P energy: -16.017
tors. eta vs tors. theta energy: -48.059
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.603 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -516.952447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.952447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.304094 (E_RNA)
where:
Base-Base interactions energy: -386.145
where: short stacking energy: -144.207
Base-Backbone interact. energy: 0.004
local terms energy: -131.162777
where:
bonds (distance) C4'-P energy: -19.957
bonds (distance) P-C4' energy: -22.892
flat angles C4'-P-C4' energy: -28.171
flat angles P-C4'-P energy: -22.455
tors. eta vs tors. theta energy: -37.689
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: 5
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -490.672021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.672021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.674032 (E_RNA)
where:
Base-Base interactions energy: -355.121
where: short stacking energy: -139.681
Base-Backbone interact. energy: -0.268
local terms energy: -136.285592
where:
bonds (distance) C4'-P energy: -22.773
bonds (distance) P-C4' energy: -27.842
flat angles C4'-P-C4' energy: -26.456
flat angles P-C4'-P energy: -19.528
tors. eta vs tors. theta energy: -39.687
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: 9, replica: 9
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -426.271334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.271334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.281719 (E_RNA)
where:
Base-Base interactions energy: -320.406
where: short stacking energy: -117.353
Base-Backbone interact. energy: 1.568
local terms energy: -109.443232
where:
bonds (distance) C4'-P energy: -24.745
bonds (distance) P-C4' energy: -17.646
flat angles C4'-P-C4' energy: -19.233
flat angles P-C4'-P energy: -11.399
tors. eta vs tors. theta energy: -36.421
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -491.170206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.170206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.770688 (E_RNA)
where:
Base-Base interactions energy: -386.279
where: short stacking energy: -143.252
Base-Backbone interact. energy: 3.851
local terms energy: -109.342711
where:
bonds (distance) C4'-P energy: -8.151
bonds (distance) P-C4' energy: -25.171
flat angles C4'-P-C4' energy: -24.622
flat angles P-C4'-P energy: -15.226
tors. eta vs tors. theta energy: -36.173
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: 1, replica: 7
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -588.973219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.973219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.068812 (E_RNA)
where:
Base-Base interactions energy: -425.131
where: short stacking energy: -172.171
Base-Backbone interact. energy: -0.008
local terms energy: -164.222305
where:
bonds (distance) C4'-P energy: -30.797
bonds (distance) P-C4' energy: -26.967
flat angles C4'-P-C4' energy: -33.525
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -50.614
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -578.428935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.428935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.201393 (E_RNA)
where:
Base-Base interactions energy: -409.224
where: short stacking energy: -156.873
Base-Backbone interact. energy: -0.008
local terms energy: -169.969474
where:
bonds (distance) C4'-P energy: -28.173
bonds (distance) P-C4' energy: -29.624
flat angles C4'-P-C4' energy: -37.639
flat angles P-C4'-P energy: -24.418
tors. eta vs tors. theta energy: -50.116
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -567.974237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.974237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.172956 (E_RNA)
where:
Base-Base interactions energy: -420.963
where: short stacking energy: -166.650
Base-Backbone interact. energy: -0.014
local terms energy: -147.195964
where:
bonds (distance) C4'-P energy: -21.498
bonds (distance) P-C4' energy: -21.992
flat angles C4'-P-C4' energy: -34.866
flat angles P-C4'-P energy: -18.859
tors. eta vs tors. theta energy: -49.981
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: 4, replica: 8
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -557.302037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.302037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.417924 (E_RNA)
where:
Base-Base interactions energy: -401.526
where: short stacking energy: -158.605
Base-Backbone interact. energy: -0.004
local terms energy: -155.888253
where:
bonds (distance) C4'-P energy: -24.689
bonds (distance) P-C4' energy: -25.986
flat angles C4'-P-C4' energy: -33.788
flat angles P-C4'-P energy: -22.189
tors. eta vs tors. theta energy: -49.237
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -522.908736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.908736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.375176 (E_RNA)
where:
Base-Base interactions energy: -393.229
where: short stacking energy: -150.701
Base-Backbone interact. energy: -0.558
local terms energy: -129.587503
where:
bonds (distance) C4'-P energy: -20.403
bonds (distance) P-C4' energy: -24.015
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -19.284
tors. eta vs tors. theta energy: -36.259
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: 2
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -499.295000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.295000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.813852 (E_RNA)
where:
Base-Base interactions energy: -378.235
where: short stacking energy: -136.220
Base-Backbone interact. energy: -0.561
local terms energy: -121.018204
where:
bonds (distance) C4'-P energy: -24.159
bonds (distance) P-C4' energy: -19.640
flat angles C4'-P-C4' energy: -26.463
flat angles P-C4'-P energy: -16.291
tors. eta vs tors. theta energy: -34.465
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -526.835193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.835193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.136353 (E_RNA)
where:
Base-Base interactions energy: -380.366
where: short stacking energy: -150.145
Base-Backbone interact. energy: -0.056
local terms energy: -146.714434
where:
bonds (distance) C4'-P energy: -26.178
bonds (distance) P-C4' energy: -30.960
flat angles C4'-P-C4' energy: -33.032
flat angles P-C4'-P energy: -13.190
tors. eta vs tors. theta energy: -43.355
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -509.163518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.163518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.204391 (E_RNA)
where:
Base-Base interactions energy: -364.314
where: short stacking energy: -135.409
Base-Backbone interact. energy: -0.494
local terms energy: -145.396751
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -30.933
flat angles C4'-P-C4' energy: -28.175
flat angles P-C4'-P energy: -19.698
tors. eta vs tors. theta energy: -37.338
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -460.092905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.092905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.113044 (E_RNA)
where:
Base-Base interactions energy: -336.084
where: short stacking energy: -120.013
Base-Backbone interact. energy: -0.248
local terms energy: -126.780718
where:
bonds (distance) C4'-P energy: -20.577
bonds (distance) P-C4' energy: -21.015
flat angles C4'-P-C4' energy: -27.915
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -34.743
Dist. restrs. and SS energy: 3.020 (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: 10
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -467.139903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.139903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.611230 (E_RNA)
where:
Base-Base interactions energy: -347.426
where: short stacking energy: -120.960
Base-Backbone interact. energy: 4.535
local terms energy: -126.051762
where:
bonds (distance) C4'-P energy: -20.803
bonds (distance) P-C4' energy: -20.857
flat angles C4'-P-C4' energy: -29.131
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -34.036
Dist. restrs. and SS energy: 1.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -586.809757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.809757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.020732 (E_RNA)
where:
Base-Base interactions energy: -417.329
where: short stacking energy: -163.138
Base-Backbone interact. energy: -0.001
local terms energy: -169.690716
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -35.269
flat angles C4'-P-C4' energy: -30.409
flat angles P-C4'-P energy: -27.028
tors. eta vs tors. theta energy: -50.697
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -580.697926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.697926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.711028 (E_RNA)
where:
Base-Base interactions energy: -422.866
where: short stacking energy: -165.828
Base-Backbone interact. energy: -0.211
local terms energy: -157.634314
where:
bonds (distance) C4'-P energy: -31.664
bonds (distance) P-C4' energy: -30.872
flat angles C4'-P-C4' energy: -28.442
flat angles P-C4'-P energy: -19.909
tors. eta vs tors. theta energy: -46.748
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -574.074574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.074574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.275003 (E_RNA)
where:
Base-Base interactions energy: -413.124
where: short stacking energy: -163.566
Base-Backbone interact. energy: -0.725
local terms energy: -160.426933
where:
bonds (distance) C4'-P energy: -22.872
bonds (distance) P-C4' energy: -30.452
flat angles C4'-P-C4' energy: -29.790
flat angles P-C4'-P energy: -28.359
tors. eta vs tors. theta energy: -48.954
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -568.756365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.756365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.022812 (E_RNA)
where:
Base-Base interactions energy: -406.729
where: short stacking energy: -159.128
Base-Backbone interact. energy: -0.046
local terms energy: -162.247857
where:
bonds (distance) C4'-P energy: -29.647
bonds (distance) P-C4' energy: -26.096
flat angles C4'-P-C4' energy: -33.764
flat angles P-C4'-P energy: -25.309
tors. eta vs tors. theta energy: -47.432
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -513.257220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.257220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.042277 (E_RNA)
where:
Base-Base interactions energy: -370.427
where: short stacking energy: -141.786
Base-Backbone interact. energy: -0.499
local terms energy: -143.115842
where:
bonds (distance) C4'-P energy: -29.603
bonds (distance) P-C4' energy: -26.840
flat angles C4'-P-C4' energy: -29.967
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -34.930
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -500.221629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.221629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.192836 (E_RNA)
where:
Base-Base interactions energy: -368.427
where: short stacking energy: -143.820
Base-Backbone interact. energy: 1.288
local terms energy: -134.054560
where:
bonds (distance) C4'-P energy: -23.378
bonds (distance) P-C4' energy: -24.396
flat angles C4'-P-C4' energy: -31.497
flat angles P-C4'-P energy: -21.095
tors. eta vs tors. theta energy: -33.689
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -514.590681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.590681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.918837 (E_RNA)
where:
Base-Base interactions energy: -381.620
where: short stacking energy: -143.726
Base-Backbone interact. energy: -0.364
local terms energy: -132.934990
where:
bonds (distance) C4'-P energy: -13.777
bonds (distance) P-C4' energy: -27.856
flat angles C4'-P-C4' energy: -29.260
flat angles P-C4'-P energy: -21.018
tors. eta vs tors. theta energy: -41.025
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -500.968221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.968221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.581503 (E_RNA)
where:
Base-Base interactions energy: -370.929
where: short stacking energy: -138.567
Base-Backbone interact. energy: 0.713
local terms energy: -131.364849
where:
bonds (distance) C4'-P energy: -16.060
bonds (distance) P-C4' energy: -27.136
flat angles C4'-P-C4' energy: -26.935
flat angles P-C4'-P energy: -26.540
tors. eta vs tors. theta energy: -34.693
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: 10
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -470.532292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.532292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.581868 (E_RNA)
where:
Base-Base interactions energy: -339.900
where: short stacking energy: -125.170
Base-Backbone interact. energy: -0.621
local terms energy: -131.175432
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -24.185
flat angles C4'-P-C4' energy: -29.462
flat angles P-C4'-P energy: -14.991
tors. eta vs tors. theta energy: -34.900
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -472.182822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.182822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.102546 (E_RNA)
where:
Base-Base interactions energy: -350.667
where: short stacking energy: -121.256
Base-Backbone interact. energy: -0.709
local terms energy: -125.726380
where:
bonds (distance) C4'-P energy: -16.629
bonds (distance) P-C4' energy: -25.153
flat angles C4'-P-C4' energy: -23.451
flat angles P-C4'-P energy: -22.731
tors. eta vs tors. theta energy: -37.762
Dist. restrs. and SS energy: 4.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -584.458315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.458315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.613374 (E_RNA)
where:
Base-Base interactions energy: -425.256
where: short stacking energy: -169.030
Base-Backbone interact. energy: -0.020
local terms energy: -159.337642
where:
bonds (distance) C4'-P energy: -28.103
bonds (distance) P-C4' energy: -27.913
flat angles C4'-P-C4' energy: -32.244
flat angles P-C4'-P energy: -22.304
tors. eta vs tors. theta energy: -48.773
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -584.331786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.331786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.642552 (E_RNA)
where:
Base-Base interactions energy: -415.422
where: short stacking energy: -160.100
Base-Backbone interact. energy: -0.397
local terms energy: -168.823612
where:
bonds (distance) C4'-P energy: -31.079
bonds (distance) P-C4' energy: -32.053
flat angles C4'-P-C4' energy: -32.578
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -49.322
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: 8
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -566.171044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.171044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.259622 (E_RNA)
where:
Base-Base interactions energy: -412.513
where: short stacking energy: -162.991
Base-Backbone interact. energy: -0.000
local terms energy: -153.746035
where:
bonds (distance) C4'-P energy: -22.947
bonds (distance) P-C4' energy: -29.345
flat angles C4'-P-C4' energy: -29.079
flat angles P-C4'-P energy: -21.680
tors. eta vs tors. theta energy: -50.695
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: 1
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -574.753935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.753935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.893768 (E_RNA)
where:
Base-Base interactions energy: -414.056
where: short stacking energy: -163.128
Base-Backbone interact. energy: -0.281
local terms energy: -160.557327
where:
bonds (distance) C4'-P energy: -26.624
bonds (distance) P-C4' energy: -31.855
flat angles C4'-P-C4' energy: -31.088
flat angles P-C4'-P energy: -23.594
tors. eta vs tors. theta energy: -47.396
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: 5, replica: 6
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -518.565184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.565184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.299649 (E_RNA)
where:
Base-Base interactions energy: -377.668
where: short stacking energy: -138.146
Base-Backbone interact. energy: -0.693
local terms energy: -140.938810
where:
bonds (distance) C4'-P energy: -28.355
bonds (distance) P-C4' energy: -22.077
flat angles C4'-P-C4' energy: -30.404
flat angles P-C4'-P energy: -26.634
tors. eta vs tors. theta energy: -33.469
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -518.488814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.488814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.575735 (E_RNA)
where:
Base-Base interactions energy: -378.473
where: short stacking energy: -141.965
Base-Backbone interact. energy: -0.011
local terms energy: -141.716195
where:
bonds (distance) C4'-P energy: -26.810
bonds (distance) P-C4' energy: -24.849
flat angles C4'-P-C4' energy: -32.170
flat angles P-C4'-P energy: -18.661
tors. eta vs tors. theta energy: -39.227
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -476.757962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.757962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.966387 (E_RNA)
where:
Base-Base interactions energy: -343.208
where: short stacking energy: -124.233
Base-Backbone interact. energy: 1.838
local terms energy: -138.597045
where:
bonds (distance) C4'-P energy: -28.255
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -24.763
flat angles P-C4'-P energy: -21.854
tors. eta vs tors. theta energy: -33.561
Dist. restrs. and SS energy: 3.208 (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: 10
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -477.853154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.853154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.630454 (E_RNA)
where:
Base-Base interactions energy: -355.344
where: short stacking energy: -121.475
Base-Backbone interact. energy: 3.019
local terms energy: -129.338525
where:
bonds (distance) C4'-P energy: -21.609
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -30.690
flat angles P-C4'-P energy: -16.251
tors. eta vs tors. theta energy: -32.976
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.033 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -489.699713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.699713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.649656 (E_RNA)
where:
Base-Base interactions energy: -369.003
where: short stacking energy: -140.825
Base-Backbone interact. energy: 2.615
local terms energy: -124.261204
where:
bonds (distance) C4'-P energy: -21.656
bonds (distance) P-C4' energy: -23.103
flat angles C4'-P-C4' energy: -24.239
flat angles P-C4'-P energy: -17.839
tors. eta vs tors. theta energy: -37.424
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -458.945716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.945716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.767142 (E_RNA)
where:
Base-Base interactions energy: -343.439
where: short stacking energy: -129.450
Base-Backbone interact. energy: -0.135
local terms energy: -117.192897
where:
bonds (distance) C4'-P energy: -15.486
bonds (distance) P-C4' energy: -24.236
flat angles C4'-P-C4' energy: -19.585
flat angles P-C4'-P energy: -17.355
tors. eta vs tors. theta energy: -40.531
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -582.656098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.656098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.903868 (E_RNA)
where:
Base-Base interactions energy: -420.485
where: short stacking energy: -168.045
Base-Backbone interact. energy: -0.000
local terms energy: -162.418166
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -30.321
flat angles C4'-P-C4' energy: -32.035
flat angles P-C4'-P energy: -24.534
tors. eta vs tors. theta energy: -48.324
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -577.498295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.498295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.024243 (E_RNA)
where:
Base-Base interactions energy: -418.847
where: short stacking energy: -168.566
Base-Backbone interact. energy: -0.157
local terms energy: -159.019767
where:
bonds (distance) C4'-P energy: -27.167
bonds (distance) P-C4' energy: -26.391
flat angles C4'-P-C4' energy: -30.897
flat angles P-C4'-P energy: -25.332
tors. eta vs tors. theta energy: -49.233
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -577.976364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.976364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.095304 (E_RNA)
where:
Base-Base interactions energy: -408.653
where: short stacking energy: -162.811
Base-Backbone interact. energy: -0.002
local terms energy: -169.440848
where:
bonds (distance) C4'-P energy: -28.835
bonds (distance) P-C4' energy: -33.114
flat angles C4'-P-C4' energy: -36.796
flat angles P-C4'-P energy: -22.041
tors. eta vs tors. theta energy: -48.655
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: 8
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -565.867129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.867129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.028349 (E_RNA)
where:
Base-Base interactions energy: -410.213
where: short stacking energy: -163.368
Base-Backbone interact. energy: -0.283
local terms energy: -155.532749
where:
bonds (distance) C4'-P energy: -27.898
bonds (distance) P-C4' energy: -31.373
flat angles C4'-P-C4' energy: -28.969
flat angles P-C4'-P energy: -20.101
tors. eta vs tors. theta energy: -47.191
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: 6
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -520.393327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.393327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.505723 (E_RNA)
where:
Base-Base interactions energy: -389.056
where: short stacking energy: -155.021
Base-Backbone interact. energy: -0.817
local terms energy: -130.633227
where:
bonds (distance) C4'-P energy: -18.827
bonds (distance) P-C4' energy: -23.374
flat angles C4'-P-C4' energy: -28.274
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -36.967
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: 3
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -508.675164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.675164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.279133 (E_RNA)
where:
Base-Base interactions energy: -373.025
where: short stacking energy: -148.000
Base-Backbone interact. energy: -0.073
local terms energy: -140.685157
where:
bonds (distance) C4'-P energy: -25.906
bonds (distance) P-C4' energy: -29.912
flat angles C4'-P-C4' energy: -25.891
flat angles P-C4'-P energy: -18.608
tors. eta vs tors. theta energy: -40.367
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.504 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -490.769640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.769640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.860937 (E_RNA)
where:
Base-Base interactions energy: -366.758
where: short stacking energy: -133.976
Base-Backbone interact. energy: 0.595
local terms energy: -128.227722
where:
bonds (distance) C4'-P energy: -22.643
bonds (distance) P-C4' energy: -25.353
flat angles C4'-P-C4' energy: -26.568
flat angles P-C4'-P energy: -18.093
tors. eta vs tors. theta energy: -35.570
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.530 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -484.745004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.745004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.799353 (E_RNA)
where:
Base-Base interactions energy: -346.281
where: short stacking energy: -134.492
Base-Backbone interact. energy: -0.337
local terms energy: -139.181369
where:
bonds (distance) C4'-P energy: -23.308
bonds (distance) P-C4' energy: -30.940
flat angles C4'-P-C4' energy: -30.720
flat angles P-C4'-P energy: -19.389
tors. eta vs tors. theta energy: -34.824
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -473.321013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.321013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.530170 (E_RNA)
where:
Base-Base interactions energy: -365.531
where: short stacking energy: -123.898
Base-Backbone interact. energy: 1.360
local terms energy: -111.359029
where:
bonds (distance) C4'-P energy: -18.327
bonds (distance) P-C4' energy: -18.487
flat angles C4'-P-C4' energy: -26.658
flat angles P-C4'-P energy: -16.751
tors. eta vs tors. theta energy: -31.137
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -476.588965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.588965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.916897 (E_RNA)
where:
Base-Base interactions energy: -370.223
where: short stacking energy: -133.190
Base-Backbone interact. energy: 7.611
local terms energy: -114.304358
where:
bonds (distance) C4'-P energy: -16.238
bonds (distance) P-C4' energy: -24.127
flat angles C4'-P-C4' energy: -24.365
flat angles P-C4'-P energy: -14.643
tors. eta vs tors. theta energy: -34.931
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: 7
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -591.333758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.333758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.411766 (E_RNA)
where:
Base-Base interactions energy: -423.120
where: short stacking energy: -165.457
Base-Backbone interact. energy: -0.001
local terms energy: -168.878557
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -31.245
flat angles C4'-P-C4' energy: -34.774
flat angles P-C4'-P energy: -26.619
tors. eta vs tors. theta energy: -47.898
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -582.389607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.389607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.904286 (E_RNA)
where:
Base-Base interactions energy: -412.392
where: short stacking energy: -164.529
Base-Backbone interact. energy: -0.656
local terms energy: -169.856721
where:
bonds (distance) C4'-P energy: -26.396
bonds (distance) P-C4' energy: -33.848
flat angles C4'-P-C4' energy: -35.644
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -49.587
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: 3, replica: 4
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -565.808728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.808728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.168937 (E_RNA)
where:
Base-Base interactions energy: -414.689
where: short stacking energy: -164.955
Base-Backbone interact. energy: -0.042
local terms energy: -151.438191
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -27.844
flat angles C4'-P-C4' energy: -30.520
flat angles P-C4'-P energy: -23.897
tors. eta vs tors. theta energy: -44.694
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -521.297104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.297104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.865892 (E_RNA)
where:
Base-Base interactions energy: -379.268
where: short stacking energy: -146.458
Base-Backbone interact. energy: 0.413
local terms energy: -143.011251
where:
bonds (distance) C4'-P energy: -21.891
bonds (distance) P-C4' energy: -32.804
flat angles C4'-P-C4' energy: -31.968
flat angles P-C4'-P energy: -18.916
tors. eta vs tors. theta energy: -37.432
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: 5, replica: 8
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -555.604098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.604098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.808304 (E_RNA)
where:
Base-Base interactions energy: -408.407
where: short stacking energy: -161.205
Base-Backbone interact. energy: -0.001
local terms energy: -147.401100
where:
bonds (distance) C4'-P energy: -24.071
bonds (distance) P-C4' energy: -24.792
flat angles C4'-P-C4' energy: -31.620
flat angles P-C4'-P energy: -19.113
tors. eta vs tors. theta energy: -47.805
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -510.535417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.535417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.706996 (E_RNA)
where:
Base-Base interactions energy: -386.429
where: short stacking energy: -151.487
Base-Backbone interact. energy: -0.061
local terms energy: -125.733737
where:
bonds (distance) C4'-P energy: -13.255
bonds (distance) P-C4' energy: -20.366
flat angles C4'-P-C4' energy: -30.344
flat angles P-C4'-P energy: -18.971
tors. eta vs tors. theta energy: -42.798
Dist. restrs. and SS energy: 0.172 (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: 10
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -504.260689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.260689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.619549 (E_RNA)
where:
Base-Base interactions energy: -365.152
where: short stacking energy: -135.717
Base-Backbone interact. energy: 2.426
local terms energy: -142.589921
where:
bonds (distance) C4'-P energy: -22.247
bonds (distance) P-C4' energy: -26.440
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -23.618
tors. eta vs tors. theta energy: -37.346
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -473.825021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.825021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.810621 (E_RNA)
where:
Base-Base interactions energy: -349.116
where: short stacking energy: -125.265
Base-Backbone interact. energy: 0.184
local terms energy: -125.879106
where:
bonds (distance) C4'-P energy: -20.659
bonds (distance) P-C4' energy: -27.029
flat angles C4'-P-C4' energy: -26.954
flat angles P-C4'-P energy: -21.265
tors. eta vs tors. theta energy: -29.973
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -473.235217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.235217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.646356 (E_RNA)
where:
Base-Base interactions energy: -349.240
where: short stacking energy: -124.490
Base-Backbone interact. energy: -0.938
local terms energy: -127.468005
where:
bonds (distance) C4'-P energy: -19.214
bonds (distance) P-C4' energy: -25.912
flat angles C4'-P-C4' energy: -28.739
flat angles P-C4'-P energy: -17.389
tors. eta vs tors. theta energy: -36.215
Dist. restrs. and SS energy: 4.411 (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: 5
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -493.390735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.390735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.858829 (E_RNA)
where:
Base-Base interactions energy: -359.740
where: short stacking energy: -132.411
Base-Backbone interact. energy: -0.222
local terms energy: -134.897685
where:
bonds (distance) C4'-P energy: -25.162
bonds (distance) P-C4' energy: -29.939
flat angles C4'-P-C4' energy: -28.422
flat angles P-C4'-P energy: -14.361
tors. eta vs tors. theta energy: -37.013
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -593.033413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.033413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.127262 (E_RNA)
where:
Base-Base interactions energy: -422.969
where: short stacking energy: -164.435
Base-Backbone interact. energy: -0.002
local terms energy: -170.155694
where:
bonds (distance) C4'-P energy: -23.232
bonds (distance) P-C4' energy: -34.983
flat angles C4'-P-C4' energy: -36.161
flat angles P-C4'-P energy: -23.621
tors. eta vs tors. theta energy: -52.159
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: 1
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -574.441519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.441519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.620030 (E_RNA)
where:
Base-Base interactions energy: -411.257
where: short stacking energy: -163.436
Base-Backbone interact. energy: -0.013
local terms energy: -163.350483
where:
bonds (distance) C4'-P energy: -26.076
bonds (distance) P-C4' energy: -34.008
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -23.277
tors. eta vs tors. theta energy: -49.309
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: 6
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -524.391956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.391956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.880256 (E_RNA)
where:
Base-Base interactions energy: -394.294
where: short stacking energy: -145.675
Base-Backbone interact. energy: 6.599
local terms energy: -137.185347
where:
bonds (distance) C4'-P energy: -27.958
bonds (distance) P-C4' energy: -25.135
flat angles C4'-P-C4' energy: -30.901
flat angles P-C4'-P energy: -18.174
tors. eta vs tors. theta energy: -35.018
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: 388
Temperature: 1.050000
Total energy: -564.230142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.230142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.438688 (E_RNA)
where:
Base-Base interactions energy: -412.282
where: short stacking energy: -163.296
Base-Backbone interact. energy: -0.000
local terms energy: -152.156241
where:
bonds (distance) C4'-P energy: -25.684
bonds (distance) P-C4' energy: -26.280
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -26.006
tors. eta vs tors. theta energy: -44.246
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -529.443030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.443030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.680530 (E_RNA)
where:
Base-Base interactions energy: -385.597
where: short stacking energy: -142.684
Base-Backbone interact. energy: -0.309
local terms energy: -143.774997
where:
bonds (distance) C4'-P energy: -25.329
bonds (distance) P-C4' energy: -28.183
flat angles C4'-P-C4' energy: -33.555
flat angles P-C4'-P energy: -16.641
tors. eta vs tors. theta energy: -40.067
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -540.306515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.306515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.448545 (E_RNA)
where:
Base-Base interactions energy: -396.222
where: short stacking energy: -153.471
Base-Backbone interact. energy: -0.159
local terms energy: -144.067437
where:
bonds (distance) C4'-P energy: -20.448
bonds (distance) P-C4' energy: -27.787
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -19.529
tors. eta vs tors. theta energy: -44.916
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: 9
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -497.112418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.112418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.836902 (E_RNA)
where:
Base-Base interactions energy: -358.379
where: short stacking energy: -138.883
Base-Backbone interact. energy: -0.780
local terms energy: -140.677117
where:
bonds (distance) C4'-P energy: -23.725
bonds (distance) P-C4' energy: -28.815
flat angles C4'-P-C4' energy: -27.377
flat angles P-C4'-P energy: -24.428
tors. eta vs tors. theta energy: -36.332
Dist. restrs. and SS energy: 2.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -493.416913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.416913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.185606 (E_RNA)
where:
Base-Base interactions energy: -370.650
where: short stacking energy: -135.170
Base-Backbone interact. energy: 1.110
local terms energy: -132.094545
where:
bonds (distance) C4'-P energy: -20.957
bonds (distance) P-C4' energy: -29.693
flat angles C4'-P-C4' energy: -22.218
flat angles P-C4'-P energy: -21.847
tors. eta vs tors. theta energy: -37.380
Dist. restrs. and SS energy: 4.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.449 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -478.849538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.849538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.548189 (E_RNA)
where:
Base-Base interactions energy: -358.091
where: short stacking energy: -136.744
Base-Backbone interact. energy: -0.299
local terms energy: -121.157863
where:
bonds (distance) C4'-P energy: -17.106
bonds (distance) P-C4' energy: -22.645
flat angles C4'-P-C4' energy: -29.283
flat angles P-C4'-P energy: -18.958
tors. eta vs tors. theta energy: -33.166
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -459.329787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.329787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.037521 (E_RNA)
where:
Base-Base interactions energy: -336.369
where: short stacking energy: -123.645
Base-Backbone interact. energy: 1.518
local terms energy: -126.186511
where:
bonds (distance) C4'-P energy: -27.805
bonds (distance) P-C4' energy: -21.971
flat angles C4'-P-C4' energy: -29.194
flat angles P-C4'-P energy: -17.500
tors. eta vs tors. theta energy: -29.717
Dist. restrs. and SS energy: 1.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -579.537240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.537240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.966245 (E_RNA)
where:
Base-Base interactions energy: -412.453
where: short stacking energy: -166.871
Base-Backbone interact. energy: -0.011
local terms energy: -167.502464
where:
bonds (distance) C4'-P energy: -27.489
bonds (distance) P-C4' energy: -33.324
flat angles C4'-P-C4' energy: -35.102
flat angles P-C4'-P energy: -22.771
tors. eta vs tors. theta energy: -48.817
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: 1
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -574.962879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.962879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.227006 (E_RNA)
where:
Base-Base interactions energy: -421.751
where: short stacking energy: -168.365
Base-Backbone interact. energy: -0.329
local terms energy: -153.147090
where:
bonds (distance) C4'-P energy: -27.247
bonds (distance) P-C4' energy: -24.975
flat angles C4'-P-C4' energy: -29.737
flat angles P-C4'-P energy: -22.809
tors. eta vs tors. theta energy: -48.378
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: 6
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -534.100950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.100950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.375267 (E_RNA)
where:
Base-Base interactions energy: -387.717
where: short stacking energy: -143.167
Base-Backbone interact. energy: -0.427
local terms energy: -146.231582
where:
bonds (distance) C4'-P energy: -24.141
bonds (distance) P-C4' energy: -29.127
flat angles C4'-P-C4' energy: -29.768
flat angles P-C4'-P energy: -26.502
tors. eta vs tors. theta energy: -36.694
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -550.167627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.167627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.586044 (E_RNA)
where:
Base-Base interactions energy: -413.478
where: short stacking energy: -168.602
Base-Backbone interact. energy: -0.013
local terms energy: -137.095608
where:
bonds (distance) C4'-P energy: -23.077
bonds (distance) P-C4' energy: -14.155
flat angles C4'-P-C4' energy: -30.229
flat angles P-C4'-P energy: -25.425
tors. eta vs tors. theta energy: -44.209
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -526.518993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.518993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.950829 (E_RNA)
where:
Base-Base interactions energy: -389.897
where: short stacking energy: -158.132
Base-Backbone interact. energy: -0.003
local terms energy: -137.050559
where:
bonds (distance) C4'-P energy: -19.834
bonds (distance) P-C4' energy: -28.064
flat angles C4'-P-C4' energy: -28.857
flat angles P-C4'-P energy: -18.602
tors. eta vs tors. theta energy: -41.693
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: 389
Temperature: 1.150000
Total energy: -539.485138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.485138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.391619 (E_RNA)
where:
Base-Base interactions energy: -404.863
where: short stacking energy: -155.979
Base-Backbone interact. energy: -0.218
local terms energy: -135.310424
where:
bonds (distance) C4'-P energy: -24.058
bonds (distance) P-C4' energy: -23.961
flat angles C4'-P-C4' energy: -26.394
flat angles P-C4'-P energy: -18.940
tors. eta vs tors. theta energy: -41.957
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -503.397243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.397243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.027450 (E_RNA)
where:
Base-Base interactions energy: -375.944
where: short stacking energy: -148.845
Base-Backbone interact. energy: -1.372
local terms energy: -126.711151
where:
bonds (distance) C4'-P energy: -25.612
bonds (distance) P-C4' energy: -23.111
flat angles C4'-P-C4' energy: -24.308
flat angles P-C4'-P energy: -14.901
tors. eta vs tors. theta energy: -38.779
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: 5
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -489.010193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.010193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.718828 (E_RNA)
where:
Base-Base interactions energy: -364.216
where: short stacking energy: -146.110
Base-Backbone interact. energy: -0.039
local terms energy: -129.464074
where:
bonds (distance) C4'-P energy: -26.780
bonds (distance) P-C4' energy: -20.502
flat angles C4'-P-C4' energy: -26.191
flat angles P-C4'-P energy: -20.319
tors. eta vs tors. theta energy: -35.672
Dist. restrs. and SS energy: 4.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -483.003620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.003620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.692521 (E_RNA)
where:
Base-Base interactions energy: -348.290
where: short stacking energy: -129.471
Base-Backbone interact. energy: 0.371
local terms energy: -136.623131
where:
bonds (distance) C4'-P energy: -22.500
bonds (distance) P-C4' energy: -27.713
flat angles C4'-P-C4' energy: -29.837
flat angles P-C4'-P energy: -20.884
tors. eta vs tors. theta energy: -35.690
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -444.146084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.146084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.445893 (E_RNA)
where:
Base-Base interactions energy: -331.745
where: short stacking energy: -118.669
Base-Backbone interact. energy: 0.065
local terms energy: -114.765355
where:
bonds (distance) C4'-P energy: -23.150
bonds (distance) P-C4' energy: -18.760
flat angles C4'-P-C4' energy: -24.908
flat angles P-C4'-P energy: -14.472
tors. eta vs tors. theta energy: -33.475
Dist. restrs. and SS energy: 2.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -586.135016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.135016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.207128 (E_RNA)
where:
Base-Base interactions energy: -423.853
where: short stacking energy: -169.085
Base-Backbone interact. energy: -0.002
local terms energy: -163.914877
where:
bonds (distance) C4'-P energy: -30.984
bonds (distance) P-C4' energy: -26.572
flat angles C4'-P-C4' energy: -35.472
flat angles P-C4'-P energy: -23.002
tors. eta vs tors. theta energy: -47.885
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -583.312447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.312447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.564788 (E_RNA)
where:
Base-Base interactions energy: -422.157
where: short stacking energy: -167.952
Base-Backbone interact. energy: -0.000
local terms energy: -161.407232
where:
bonds (distance) C4'-P energy: -28.139
bonds (distance) P-C4' energy: -22.793
flat angles C4'-P-C4' energy: -33.624
flat angles P-C4'-P energy: -27.751
tors. eta vs tors. theta energy: -49.101
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: 4
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -565.046743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.046743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.283251 (E_RNA)
where:
Base-Base interactions energy: -406.347
where: short stacking energy: -160.641
Base-Backbone interact. energy: -0.000
local terms energy: -158.935725
where:
bonds (distance) C4'-P energy: -27.965
bonds (distance) P-C4' energy: -29.402
flat angles C4'-P-C4' energy: -30.385
flat angles P-C4'-P energy: -24.056
tors. eta vs tors. theta energy: -47.127
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: 6
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -528.568020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.568020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.144586 (E_RNA)
where:
Base-Base interactions energy: -387.954
where: short stacking energy: -144.276
Base-Backbone interact. energy: -1.002
local terms energy: -140.188017
where:
bonds (distance) C4'-P energy: -23.438
bonds (distance) P-C4' energy: -28.517
flat angles C4'-P-C4' energy: -28.320
flat angles P-C4'-P energy: -24.155
tors. eta vs tors. theta energy: -35.759
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -546.605285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.605285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.338013 (E_RNA)
where:
Base-Base interactions energy: -393.785
where: short stacking energy: -156.156
Base-Backbone interact. energy: -1.516
local terms energy: -152.037036
where:
bonds (distance) C4'-P energy: -25.668
bonds (distance) P-C4' energy: -24.895
flat angles C4'-P-C4' energy: -34.504
flat angles P-C4'-P energy: -21.854
tors. eta vs tors. theta energy: -45.116
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -526.651384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.651384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.853576 (E_RNA)
where:
Base-Base interactions energy: -390.067
where: short stacking energy: -146.818
Base-Backbone interact. energy: -0.001
local terms energy: -136.786138
where:
bonds (distance) C4'-P energy: -21.132
bonds (distance) P-C4' energy: -25.354
flat angles C4'-P-C4' energy: -29.779
flat angles P-C4'-P energy: -17.077
tors. eta vs tors. theta energy: -43.445
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: 9
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -501.004516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.004516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.542835 (E_RNA)
where:
Base-Base interactions energy: -366.073
where: short stacking energy: -135.113
Base-Backbone interact. energy: -0.848
local terms energy: -134.622121
where:
bonds (distance) C4'-P energy: -24.146
bonds (distance) P-C4' energy: -24.290
flat angles C4'-P-C4' energy: -27.685
flat angles P-C4'-P energy: -20.958
tors. eta vs tors. theta energy: -37.543
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: 8, replica: 5
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -464.523064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.523064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.209046 (E_RNA)
where:
Base-Base interactions energy: -346.619
where: short stacking energy: -130.870
Base-Backbone interact. energy: 0.396
local terms energy: -121.024709
where:
bonds (distance) C4'-P energy: -20.259
bonds (distance) P-C4' energy: -25.164
flat angles C4'-P-C4' energy: -25.361
flat angles P-C4'-P energy: -15.310
tors. eta vs tors. theta energy: -34.931
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -469.904912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.904912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.515585 (E_RNA)
where:
Base-Base interactions energy: -353.440
where: short stacking energy: -138.279
Base-Backbone interact. energy: 2.938
local terms energy: -123.977138
where:
bonds (distance) C4'-P energy: -18.752
bonds (distance) P-C4' energy: -27.597
flat angles C4'-P-C4' energy: -25.972
flat angles P-C4'-P energy: -14.362
tors. eta vs tors. theta energy: -37.295
Dist. restrs. and SS energy: 3.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -446.243485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.243485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.725799 (E_RNA)
where:
Base-Base interactions energy: -333.284
where: short stacking energy: -118.467
Base-Backbone interact. energy: 0.118
local terms energy: -115.559988
where:
bonds (distance) C4'-P energy: -17.646
bonds (distance) P-C4' energy: -21.762
flat angles C4'-P-C4' energy: -23.129
flat angles P-C4'-P energy: -20.100
tors. eta vs tors. theta energy: -32.922
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: 1, replica: 7
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -586.123937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.123937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.547066 (E_RNA)
where:
Base-Base interactions energy: -422.876
where: short stacking energy: -163.982
Base-Backbone interact. energy: -0.320
local terms energy: -163.351088
where:
bonds (distance) C4'-P energy: -27.834
bonds (distance) P-C4' energy: -28.066
flat angles C4'-P-C4' energy: -32.036
flat angles P-C4'-P energy: -26.943
tors. eta vs tors. theta energy: -48.473
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -581.018561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.018561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.241495 (E_RNA)
where:
Base-Base interactions energy: -420.450
where: short stacking energy: -170.375
Base-Backbone interact. energy: -0.118
local terms energy: -160.672810
where:
bonds (distance) C4'-P energy: -24.912
bonds (distance) P-C4' energy: -28.899
flat angles C4'-P-C4' energy: -35.090
flat angles P-C4'-P energy: -22.418
tors. eta vs tors. theta energy: -49.353
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -563.450863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.450863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.541081 (E_RNA)
where:
Base-Base interactions energy: -406.488
where: short stacking energy: -163.858
Base-Backbone interact. energy: -0.007
local terms energy: -157.069150
where:
bonds (distance) C4'-P energy: -25.945
bonds (distance) P-C4' energy: -24.513
flat angles C4'-P-C4' energy: -34.724
flat angles P-C4'-P energy: -25.264
tors. eta vs tors. theta energy: -46.623
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -556.489024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.489024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.886870 (E_RNA)
where:
Base-Base interactions energy: -400.967
where: short stacking energy: -155.424
Base-Backbone interact. energy: -0.001
local terms energy: -155.918637
where:
bonds (distance) C4'-P energy: -29.613
bonds (distance) P-C4' energy: -29.348
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -18.725
tors. eta vs tors. theta energy: -46.614
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: 5, replica: 6
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -531.527235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.527235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.888471 (E_RNA)
where:
Base-Base interactions energy: -385.536
where: short stacking energy: -149.848
Base-Backbone interact. energy: 2.406
local terms energy: -148.758578
where:
bonds (distance) C4'-P energy: -21.028
bonds (distance) P-C4' energy: -32.657
flat angles C4'-P-C4' energy: -30.628
flat angles P-C4'-P energy: -23.808
tors. eta vs tors. theta energy: -40.638
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -530.353682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.353682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.311160 (E_RNA)
where:
Base-Base interactions energy: -395.743
where: short stacking energy: -150.266
Base-Backbone interact. energy: -0.044
local terms energy: -135.734577
where:
bonds (distance) C4'-P energy: -20.083
bonds (distance) P-C4' energy: -24.559
flat angles C4'-P-C4' energy: -25.260
flat angles P-C4'-P energy: -21.151
tors. eta vs tors. theta energy: -44.682
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -508.992705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.992705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.307182 (E_RNA)
where:
Base-Base interactions energy: -377.239
where: short stacking energy: -141.836
Base-Backbone interact. energy: -0.348
local terms energy: -131.720628
where:
bonds (distance) C4'-P energy: -22.882
bonds (distance) P-C4' energy: -23.585
flat angles C4'-P-C4' energy: -28.992
flat angles P-C4'-P energy: -17.952
tors. eta vs tors. theta energy: -38.309
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -481.860075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.860075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.741587 (E_RNA)
where:
Base-Base interactions energy: -348.808
where: short stacking energy: -133.283
Base-Backbone interact. energy: -0.691
local terms energy: -136.340192
where:
bonds (distance) C4'-P energy: -18.572
bonds (distance) P-C4' energy: -25.854
flat angles C4'-P-C4' energy: -31.903
flat angles P-C4'-P energy: -21.139
tors. eta vs tors. theta energy: -38.872
Dist. restrs. and SS energy: 2.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -476.288671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.288671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.400044 (E_RNA)
where:
Base-Base interactions energy: -354.281
where: short stacking energy: -137.345
Base-Backbone interact. energy: 0.003
local terms energy: -126.015367
where:
bonds (distance) C4'-P energy: -18.317
bonds (distance) P-C4' energy: -28.176
flat angles C4'-P-C4' energy: -23.357
flat angles P-C4'-P energy: -21.227
tors. eta vs tors. theta energy: -34.937
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -415.698602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.698602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.144134 (E_RNA)
where:
Base-Base interactions energy: -312.701
where: short stacking energy: -121.797
Base-Backbone interact. energy: -0.589
local terms energy: -105.854539
where:
bonds (distance) C4'-P energy: -11.585
bonds (distance) P-C4' energy: -20.854
flat angles C4'-P-C4' energy: -21.600
flat angles P-C4'-P energy: -18.376
tors. eta vs tors. theta energy: -33.439
Dist. restrs. and SS energy: 3.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -584.911006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.911006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.100307 (E_RNA)
where:
Base-Base interactions energy: -421.713
where: short stacking energy: -167.018
Base-Backbone interact. energy: -0.487
local terms energy: -163.311460
where:
bonds (distance) C4'-P energy: -26.582
bonds (distance) P-C4' energy: -29.347
flat angles C4'-P-C4' energy: -31.520
flat angles P-C4'-P energy: -25.454
tors. eta vs tors. theta energy: -50.408
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -577.260089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.260089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.493037 (E_RNA)
where:
Base-Base interactions energy: -419.345
where: short stacking energy: -165.422
Base-Backbone interact. energy: -0.285
local terms energy: -157.862381
where:
bonds (distance) C4'-P energy: -30.438
bonds (distance) P-C4' energy: -25.002
flat angles C4'-P-C4' energy: -30.604
flat angles P-C4'-P energy: -23.102
tors. eta vs tors. theta energy: -48.717
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -559.832293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.832293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.254140 (E_RNA)
where:
Base-Base interactions energy: -409.188
where: short stacking energy: -162.250
Base-Backbone interact. energy: -0.081
local terms energy: -150.985703
where:
bonds (distance) C4'-P energy: -28.626
bonds (distance) P-C4' energy: -27.121
flat angles C4'-P-C4' energy: -27.316
flat angles P-C4'-P energy: -18.849
tors. eta vs tors. theta energy: -49.074
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: 8
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -560.622337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.622337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.644685 (E_RNA)
where:
Base-Base interactions energy: -414.304
where: short stacking energy: -160.885
Base-Backbone interact. energy: -0.045
local terms energy: -146.295662
where:
bonds (distance) C4'-P energy: -26.586
bonds (distance) P-C4' energy: -19.413
flat angles C4'-P-C4' energy: -33.634
flat angles P-C4'-P energy: -21.820
tors. eta vs tors. theta energy: -44.842
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: 5, replica: 3
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -541.567562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.567562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.336040 (E_RNA)
where:
Base-Base interactions energy: -391.112
where: short stacking energy: -157.067
Base-Backbone interact. energy: -0.043
local terms energy: -151.180830
where:
bonds (distance) C4'-P energy: -25.241
bonds (distance) P-C4' energy: -26.286
flat angles C4'-P-C4' energy: -30.204
flat angles P-C4'-P energy: -22.453
tors. eta vs tors. theta energy: -46.996
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -509.977250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.977250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.295881 (E_RNA)
where:
Base-Base interactions energy: -375.513
where: short stacking energy: -135.214
Base-Backbone interact. energy: 1.375
local terms energy: -136.157846
where:
bonds (distance) C4'-P energy: -26.413
bonds (distance) P-C4' energy: -27.161
flat angles C4'-P-C4' energy: -30.488
flat angles P-C4'-P energy: -19.267
tors. eta vs tors. theta energy: -32.828
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: 5
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -507.370291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.370291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.130255 (E_RNA)
where:
Base-Base interactions energy: -370.696
where: short stacking energy: -137.435
Base-Backbone interact. energy: 1.395
local terms energy: -138.828609
where:
bonds (distance) C4'-P energy: -21.364
bonds (distance) P-C4' energy: -31.889
flat angles C4'-P-C4' energy: -31.289
flat angles P-C4'-P energy: -22.751
tors. eta vs tors. theta energy: -31.535
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -486.263357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.263357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.768226 (E_RNA)
where:
Base-Base interactions energy: -360.185
where: short stacking energy: -129.239
Base-Backbone interact. energy: 3.189
local terms energy: -129.772383
where:
bonds (distance) C4'-P energy: -30.135
bonds (distance) P-C4' energy: -26.273
flat angles C4'-P-C4' energy: -21.662
flat angles P-C4'-P energy: -15.632
tors. eta vs tors. theta energy: -36.071
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: 9, replica: 10
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -468.191709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.191709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.000149 (E_RNA)
where:
Base-Base interactions energy: -349.940
where: short stacking energy: -126.709
Base-Backbone interact. energy: 2.328
local terms energy: -124.388671
where:
bonds (distance) C4'-P energy: -17.988
bonds (distance) P-C4' energy: -29.137
flat angles C4'-P-C4' energy: -27.617
flat angles P-C4'-P energy: -18.752
tors. eta vs tors. theta energy: -30.894
Dist. restrs. and SS energy: 3.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -437.313337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.313337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.188703 (E_RNA)
where:
Base-Base interactions energy: -323.845
where: short stacking energy: -115.928
Base-Backbone interact. energy: -0.563
local terms energy: -114.780887
where:
bonds (distance) C4'-P energy: -15.344
bonds (distance) P-C4' energy: -23.814
flat angles C4'-P-C4' energy: -20.965
flat angles P-C4'-P energy: -19.191
tors. eta vs tors. theta energy: -35.466
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: 1, replica: 1
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -583.052576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.052576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.192972 (E_RNA)
where:
Base-Base interactions energy: -425.869
where: short stacking energy: -170.236
Base-Backbone interact. energy: -0.078
local terms energy: -157.245115
where:
bonds (distance) C4'-P energy: -23.896
bonds (distance) P-C4' energy: -29.947
flat angles C4'-P-C4' energy: -30.387
flat angles P-C4'-P energy: -23.354
tors. eta vs tors. theta energy: -49.661
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: 7
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -577.528259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.528259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.853067 (E_RNA)
where:
Base-Base interactions energy: -421.331
where: short stacking energy: -167.705
Base-Backbone interact. energy: -0.289
local terms energy: -156.233077
where:
bonds (distance) C4'-P energy: -24.061
bonds (distance) P-C4' energy: -28.070
flat angles C4'-P-C4' energy: -32.693
flat angles P-C4'-P energy: -25.471
tors. eta vs tors. theta energy: -45.938
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -556.325636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.325636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.681475 (E_RNA)
where:
Base-Base interactions energy: -407.358
where: short stacking energy: -155.470
Base-Backbone interact. energy: -0.003
local terms energy: -149.320406
where:
bonds (distance) C4'-P energy: -29.903
bonds (distance) P-C4' energy: -24.285
flat angles C4'-P-C4' energy: -27.092
flat angles P-C4'-P energy: -22.811
tors. eta vs tors. theta energy: -45.229
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: 8
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -562.706914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.706914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.835295 (E_RNA)
where:
Base-Base interactions energy: -403.075
where: short stacking energy: -151.411
Base-Backbone interact. energy: -0.339
local terms energy: -159.421608
where:
bonds (distance) C4'-P energy: -25.634
bonds (distance) P-C4' energy: -29.977
flat angles C4'-P-C4' energy: -30.535
flat angles P-C4'-P energy: -25.270
tors. eta vs tors. theta energy: -48.005
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: 3
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -549.002685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.002685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.506648 (E_RNA)
where:
Base-Base interactions energy: -401.077
where: short stacking energy: -152.900
Base-Backbone interact. energy: 2.138
local terms energy: -150.567453
where:
bonds (distance) C4'-P energy: -29.479
bonds (distance) P-C4' energy: -28.297
flat angles C4'-P-C4' energy: -28.728
flat angles P-C4'-P energy: -19.760
tors. eta vs tors. theta energy: -44.302
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -513.525461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.525461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.912518 (E_RNA)
where:
Base-Base interactions energy: -375.620
where: short stacking energy: -138.690
Base-Backbone interact. energy: 0.965
local terms energy: -139.258041
where:
bonds (distance) C4'-P energy: -24.222
bonds (distance) P-C4' energy: -24.578
flat angles C4'-P-C4' energy: -31.134
flat angles P-C4'-P energy: -24.331
tors. eta vs tors. theta energy: -34.994
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: 7, replica: 6
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -499.866070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.866070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.213420 (E_RNA)
where:
Base-Base interactions energy: -373.812
where: short stacking energy: -137.855
Base-Backbone interact. energy: -0.800
local terms energy: -125.600990
where:
bonds (distance) C4'-P energy: -20.932
bonds (distance) P-C4' energy: -24.292
flat angles C4'-P-C4' energy: -25.689
flat angles P-C4'-P energy: -20.996
tors. eta vs tors. theta energy: -33.692
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -476.953323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.953323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.999312 (E_RNA)
where:
Base-Base interactions energy: -363.860
where: short stacking energy: -138.908
Base-Backbone interact. energy: 4.602
local terms energy: -120.741192
where:
bonds (distance) C4'-P energy: -20.554
bonds (distance) P-C4' energy: -23.576
flat angles C4'-P-C4' energy: -23.847
flat angles P-C4'-P energy: -17.408
tors. eta vs tors. theta energy: -35.356
Dist. restrs. and SS energy: 3.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -484.723471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.723471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.822489 (E_RNA)
where:
Base-Base interactions energy: -355.999
where: short stacking energy: -132.493
Base-Backbone interact. energy: 1.448
local terms energy: -131.271390
where:
bonds (distance) C4'-P energy: -27.886
bonds (distance) P-C4' energy: -21.374
flat angles C4'-P-C4' energy: -29.241
flat angles P-C4'-P energy: -17.482
tors. eta vs tors. theta energy: -35.289
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -422.591320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.591320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.557890 (E_RNA)
where:
Base-Base interactions energy: -302.006
where: short stacking energy: -110.993
Base-Backbone interact. energy: -0.273
local terms energy: -122.278493
where:
bonds (distance) C4'-P energy: -26.058
bonds (distance) P-C4' energy: -21.160
flat angles C4'-P-C4' energy: -25.245
flat angles P-C4'-P energy: -14.240
tors. eta vs tors. theta energy: -35.576
Dist. restrs. and SS energy: 1.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -583.024811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.024811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.133292 (E_RNA)
where:
Base-Base interactions energy: -417.461
where: short stacking energy: -166.534
Base-Backbone interact. energy: -0.005
local terms energy: -165.667630
where:
bonds (distance) C4'-P energy: -25.390
bonds (distance) P-C4' energy: -29.708
flat angles C4'-P-C4' energy: -34.884
flat angles P-C4'-P energy: -25.267
tors. eta vs tors. theta energy: -50.419
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: 1
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -578.353086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.353086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.502023 (E_RNA)
where:
Base-Base interactions energy: -411.228
where: short stacking energy: -167.502
Base-Backbone interact. energy: -0.014
local terms energy: -167.259533
where:
bonds (distance) C4'-P energy: -31.266
bonds (distance) P-C4' energy: -29.844
flat angles C4'-P-C4' energy: -31.918
flat angles P-C4'-P energy: -25.639
tors. eta vs tors. theta energy: -48.593
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -562.070350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.070350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.655449 (E_RNA)
where:
Base-Base interactions energy: -408.769
where: short stacking energy: -160.925
Base-Backbone interact. energy: -0.126
local terms energy: -153.791688
where:
bonds (distance) C4'-P energy: -20.361
bonds (distance) P-C4' energy: -30.343
flat angles C4'-P-C4' energy: -34.803
flat angles P-C4'-P energy: -21.748
tors. eta vs tors. theta energy: -46.537
Dist. restrs. and SS energy: 0.585 (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: 8
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -574.200328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.200328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.344074 (E_RNA)
where:
Base-Base interactions energy: -420.775
where: short stacking energy: -160.143
Base-Backbone interact. energy: -0.122
local terms energy: -153.446809
where:
bonds (distance) C4'-P energy: -20.990
bonds (distance) P-C4' energy: -28.572
flat angles C4'-P-C4' energy: -30.105
flat angles P-C4'-P energy: -24.976
tors. eta vs tors. theta energy: -48.804
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -542.081607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.081607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.354076 (E_RNA)
where:
Base-Base interactions energy: -390.877
where: short stacking energy: -157.753
Base-Backbone interact. energy: -0.297
local terms energy: -151.364529
where:
bonds (distance) C4'-P energy: -28.434
bonds (distance) P-C4' energy: -30.756
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -16.107
tors. eta vs tors. theta energy: -47.541
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -516.593373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.593373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.823700 (E_RNA)
where:
Base-Base interactions energy: -370.697
where: short stacking energy: -134.253
Base-Backbone interact. energy: -0.660
local terms energy: -145.466735
where:
bonds (distance) C4'-P energy: -28.196
bonds (distance) P-C4' energy: -30.384
flat angles C4'-P-C4' energy: -29.858
flat angles P-C4'-P energy: -22.411
tors. eta vs tors. theta energy: -34.617
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: 10
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -498.191024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.191024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.326139 (E_RNA)
where:
Base-Base interactions energy: -374.060
where: short stacking energy: -143.761
Base-Backbone interact. energy: 3.134
local terms energy: -128.399426
where:
bonds (distance) C4'-P energy: -19.391
bonds (distance) P-C4' energy: -20.901
flat angles C4'-P-C4' energy: -29.761
flat angles P-C4'-P energy: -21.146
tors. eta vs tors. theta energy: -37.201
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -480.176376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.176376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.436395 (E_RNA)
where:
Base-Base interactions energy: -350.143
where: short stacking energy: -128.587
Base-Backbone interact. energy: -0.568
local terms energy: -130.725207
where:
bonds (distance) C4'-P energy: -28.984
bonds (distance) P-C4' energy: -16.836
flat angles C4'-P-C4' energy: -30.889
flat angles P-C4'-P energy: -19.438
tors. eta vs tors. theta energy: -34.578
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -494.519799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.519799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.512539 (E_RNA)
where:
Base-Base interactions energy: -360.928
where: short stacking energy: -135.982
Base-Backbone interact. energy: -0.473
local terms energy: -134.111759
where:
bonds (distance) C4'-P energy: -19.529
bonds (distance) P-C4' energy: -28.502
flat angles C4'-P-C4' energy: -29.969
flat angles P-C4'-P energy: -20.199
tors. eta vs tors. theta energy: -35.912
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: 10, replica: 2
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -428.517438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.517438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.823868 (E_RNA)
where:
Base-Base interactions energy: -319.592
where: short stacking energy: -112.161
Base-Backbone interact. energy: -0.262
local terms energy: -110.969797
where:
bonds (distance) C4'-P energy: -18.403
bonds (distance) P-C4' energy: -23.730
flat angles C4'-P-C4' energy: -21.694
flat angles P-C4'-P energy: -18.377
tors. eta vs tors. theta energy: -28.766
Dist. restrs. and SS energy: 2.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -588.404888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.404888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.588894 (E_RNA)
where:
Base-Base interactions energy: -422.092
where: short stacking energy: -169.775
Base-Backbone interact. energy: -0.043
local terms energy: -166.453593
where:
bonds (distance) C4'-P energy: -31.519
bonds (distance) P-C4' energy: -29.898
flat angles C4'-P-C4' energy: -34.378
flat angles P-C4'-P energy: -22.881
tors. eta vs tors. theta energy: -47.779
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -571.401645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.401645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.691606 (E_RNA)
where:
Base-Base interactions energy: -414.224
where: short stacking energy: -165.121
Base-Backbone interact. energy: -0.006
local terms energy: -157.461864
where:
bonds (distance) C4'-P energy: -26.340
bonds (distance) P-C4' energy: -29.420
flat angles C4'-P-C4' energy: -31.341
flat angles P-C4'-P energy: -23.561
tors. eta vs tors. theta energy: -46.800
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -561.935091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.935091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.462806 (E_RNA)
where:
Base-Base interactions energy: -410.569
where: short stacking energy: -162.581
Base-Backbone interact. energy: -0.168
local terms energy: -151.725616
where:
bonds (distance) C4'-P energy: -29.956
bonds (distance) P-C4' energy: -24.663
flat angles C4'-P-C4' energy: -28.027
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -47.286
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -564.739796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.739796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.996013 (E_RNA)
where:
Base-Base interactions energy: -411.200
where: short stacking energy: -157.050
Base-Backbone interact. energy: -0.009
local terms energy: -153.787351
where:
bonds (distance) C4'-P energy: -23.580
bonds (distance) P-C4' energy: -26.745
flat angles C4'-P-C4' energy: -33.880
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -47.788
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -538.740191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.740191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.723098 (E_RNA)
where:
Base-Base interactions energy: -400.209
where: short stacking energy: -153.997
Base-Backbone interact. energy: -0.681
local terms energy: -138.833255
where:
bonds (distance) C4'-P energy: -25.681
bonds (distance) P-C4' energy: -25.110
flat angles C4'-P-C4' energy: -24.807
flat angles P-C4'-P energy: -19.815
tors. eta vs tors. theta energy: -43.421
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -512.957384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.957384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.135305 (E_RNA)
where:
Base-Base interactions energy: -381.575
where: short stacking energy: -136.388
Base-Backbone interact. energy: -0.471
local terms energy: -131.088884
where:
bonds (distance) C4'-P energy: -26.875
bonds (distance) P-C4' energy: -26.317
flat angles C4'-P-C4' energy: -25.326
flat angles P-C4'-P energy: -17.699
tors. eta vs tors. theta energy: -34.873
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -486.009542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.009542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.858209 (E_RNA)
where:
Base-Base interactions energy: -362.233
where: short stacking energy: -131.707
Base-Backbone interact. energy: -1.782
local terms energy: -122.998597
where:
bonds (distance) C4'-P energy: -19.035
bonds (distance) P-C4' energy: -21.613
flat angles C4'-P-C4' energy: -30.842
flat angles P-C4'-P energy: -16.266
tors. eta vs tors. theta energy: -35.242
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -501.712456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.712456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.172878 (E_RNA)
where:
Base-Base interactions energy: -370.333
where: short stacking energy: -140.396
Base-Backbone interact. energy: 1.138
local terms energy: -132.977476
where:
bonds (distance) C4'-P energy: -21.455
bonds (distance) P-C4' energy: -26.872
flat angles C4'-P-C4' energy: -26.311
flat angles P-C4'-P energy: -20.298
tors. eta vs tors. theta energy: -38.041
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: 9, replica: 6
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -475.170839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.170839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.952292 (E_RNA)
where:
Base-Base interactions energy: -355.200
where: short stacking energy: -129.498
Base-Backbone interact. energy: 1.154
local terms energy: -121.906680
where:
bonds (distance) C4'-P energy: -19.871
bonds (distance) P-C4' energy: -17.733
flat angles C4'-P-C4' energy: -30.556
flat angles P-C4'-P energy: -19.304
tors. eta vs tors. theta energy: -34.442
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -409.098800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.098800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.877187 (E_RNA)
where:
Base-Base interactions energy: -315.496
where: short stacking energy: -118.301
Base-Backbone interact. energy: 3.398
local terms energy: -102.778722
where:
bonds (distance) C4'-P energy: -20.711
bonds (distance) P-C4' energy: -11.143
flat angles C4'-P-C4' energy: -22.459
flat angles P-C4'-P energy: -16.285
tors. eta vs tors. theta energy: -32.182
Dist. restrs. and SS energy: 5.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -586.173210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.173210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.348859 (E_RNA)
where:
Base-Base interactions energy: -427.292
where: short stacking energy: -171.972
Base-Backbone interact. energy: -0.220
local terms energy: -158.836740
where:
bonds (distance) C4'-P energy: -21.226
bonds (distance) P-C4' energy: -31.406
flat angles C4'-P-C4' energy: -31.556
flat angles P-C4'-P energy: -24.729
tors. eta vs tors. theta energy: -49.920
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -576.612786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.612786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.744901 (E_RNA)
where:
Base-Base interactions energy: -419.341
where: short stacking energy: -169.212
Base-Backbone interact. energy: -0.312
local terms energy: -157.092586
where:
bonds (distance) C4'-P energy: -27.129
bonds (distance) P-C4' energy: -27.546
flat angles C4'-P-C4' energy: -30.360
flat angles P-C4'-P energy: -20.187
tors. eta vs tors. theta energy: -51.870
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -579.724988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.724988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.037644 (E_RNA)
where:
Base-Base interactions energy: -411.655
where: short stacking energy: -166.100
Base-Backbone interact. energy: -0.002
local terms energy: -168.379820
where:
bonds (distance) C4'-P energy: -32.892
bonds (distance) P-C4' energy: -26.410
flat angles C4'-P-C4' energy: -35.277
flat angles P-C4'-P energy: -23.692
tors. eta vs tors. theta energy: -50.109
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: 4, replica: 4
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -554.907047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.907047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.091412 (E_RNA)
where:
Base-Base interactions energy: -405.228
where: short stacking energy: -161.796
Base-Backbone interact. energy: -0.003
local terms energy: -151.074667
where:
bonds (distance) C4'-P energy: -28.682
bonds (distance) P-C4' energy: -26.860
flat angles C4'-P-C4' energy: -26.795
flat angles P-C4'-P energy: -21.544
tors. eta vs tors. theta energy: -47.194
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -515.431817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.431817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.984810 (E_RNA)
where:
Base-Base interactions energy: -376.024
where: short stacking energy: -143.344
Base-Backbone interact. energy: -0.413
local terms energy: -139.548248
where:
bonds (distance) C4'-P energy: -20.057
bonds (distance) P-C4' energy: -27.636
flat angles C4'-P-C4' energy: -33.575
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -35.205
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: 6, replica: 3
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -535.973086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.973086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.637616 (E_RNA)
where:
Base-Base interactions energy: -395.462
where: short stacking energy: -157.336
Base-Backbone interact. energy: -0.105
local terms energy: -141.070879
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -25.203
flat angles C4'-P-C4' energy: -26.073
flat angles P-C4'-P energy: -17.794
tors. eta vs tors. theta energy: -42.851
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: 9
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -496.606965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.606965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.309080 (E_RNA)
where:
Base-Base interactions energy: -371.634
where: short stacking energy: -139.459
Base-Backbone interact. energy: 2.123
local terms energy: -127.797209
where:
bonds (distance) C4'-P energy: -17.337
bonds (distance) P-C4' energy: -28.368
flat angles C4'-P-C4' energy: -28.784
flat angles P-C4'-P energy: -15.340
tors. eta vs tors. theta energy: -37.968
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -481.065413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.065413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.566760 (E_RNA)
where:
Base-Base interactions energy: -370.956
where: short stacking energy: -140.871
Base-Backbone interact. energy: 3.006
local terms energy: -116.369220
where:
bonds (distance) C4'-P energy: -8.596
bonds (distance) P-C4' energy: -21.909
flat angles C4'-P-C4' energy: -30.711
flat angles P-C4'-P energy: -22.149
tors. eta vs tors. theta energy: -33.004
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -431.251754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.251754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.421083 (E_RNA)
where:
Base-Base interactions energy: -314.957
where: short stacking energy: -121.140
Base-Backbone interact. energy: -0.290
local terms energy: -121.173855
where:
bonds (distance) C4'-P energy: -22.327
bonds (distance) P-C4' energy: -25.727
flat angles C4'-P-C4' energy: -29.616
flat angles P-C4'-P energy: -15.281
tors. eta vs tors. theta energy: -28.222
Dist. restrs. and SS energy: 5.169 (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: 396
Temperature: 1.350000
Total energy: -484.178509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.178509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.768838 (E_RNA)
where:
Base-Base interactions energy: -367.393
where: short stacking energy: -139.373
Base-Backbone interact. energy: 3.164
local terms energy: -120.539693
where:
bonds (distance) C4'-P energy: -20.112
bonds (distance) P-C4' energy: -20.456
flat angles C4'-P-C4' energy: -28.569
flat angles P-C4'-P energy: -17.096
tors. eta vs tors. theta energy: -34.307
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: 7
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -590.439509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.439509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.676773 (E_RNA)
where:
Base-Base interactions energy: -424.841
where: short stacking energy: -170.240
Base-Backbone interact. energy: -0.018
local terms energy: -165.818356
where:
bonds (distance) C4'-P energy: -28.086
bonds (distance) P-C4' energy: -30.766
flat angles C4'-P-C4' energy: -30.842
flat angles P-C4'-P energy: -24.527
tors. eta vs tors. theta energy: -51.597
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: 397
Temperature: 0.950000
Total energy: -574.671142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.671142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.928035 (E_RNA)
where:
Base-Base interactions energy: -413.207
where: short stacking energy: -163.195
Base-Backbone interact. energy: 0.183
local terms energy: -161.903627
where:
bonds (distance) C4'-P energy: -24.537
bonds (distance) P-C4' energy: -27.155
flat angles C4'-P-C4' energy: -35.830
flat angles P-C4'-P energy: -22.686
tors. eta vs tors. theta energy: -51.696
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: 8
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -561.235824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.235824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.429062 (E_RNA)
where:
Base-Base interactions energy: -408.169
where: short stacking energy: -162.915
Base-Backbone interact. energy: -0.001
local terms energy: -153.259366
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -25.221
flat angles C4'-P-C4' energy: -30.363
flat angles P-C4'-P energy: -27.886
tors. eta vs tors. theta energy: -45.670
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -560.152506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.152506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.475692 (E_RNA)
where:
Base-Base interactions energy: -408.068
where: short stacking energy: -159.216
Base-Backbone interact. energy: -0.155
local terms energy: -152.375182
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -30.241
flat angles C4'-P-C4' energy: -28.131
flat angles P-C4'-P energy: -20.455
tors. eta vs tors. theta energy: -47.648
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -497.077515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.077515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.404109 (E_RNA)
where:
Base-Base interactions energy: -364.525
where: short stacking energy: -143.364
Base-Backbone interact. energy: 0.296
local terms energy: -135.175619
where:
bonds (distance) C4'-P energy: -29.011
bonds (distance) P-C4' energy: -20.636
flat angles C4'-P-C4' energy: -29.735
flat angles P-C4'-P energy: -20.312
tors. eta vs tors. theta energy: -35.481
Dist. restrs. and SS energy: 2.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -552.828797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.828797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.327186 (E_RNA)
where:
Base-Base interactions energy: -410.714
where: short stacking energy: -162.799
Base-Backbone interact. energy: -0.284
local terms energy: -143.194126
where:
bonds (distance) C4'-P energy: -25.120
bonds (distance) P-C4' energy: -25.669
flat angles C4'-P-C4' energy: -27.002
flat angles P-C4'-P energy: -18.194
tors. eta vs tors. theta energy: -47.208
Dist. restrs. and SS energy: 0.498 (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: 9
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -501.206282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.206282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.480446 (E_RNA)
where:
Base-Base interactions energy: -375.033
where: short stacking energy: -138.672
Base-Backbone interact. energy: 3.220
local terms energy: -129.668143
where:
bonds (distance) C4'-P energy: -24.967
bonds (distance) P-C4' energy: -20.526
flat angles C4'-P-C4' energy: -29.476
flat angles P-C4'-P energy: -17.561
tors. eta vs tors. theta energy: -37.138
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -468.402832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.402832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.350912 (E_RNA)
where:
Base-Base interactions energy: -348.516
where: short stacking energy: -127.203
Base-Backbone interact. energy: 0.385
local terms energy: -124.529949
where:
bonds (distance) C4'-P energy: -17.856
bonds (distance) P-C4' energy: -31.352
flat angles C4'-P-C4' energy: -24.045
flat angles P-C4'-P energy: -19.785
tors. eta vs tors. theta energy: -31.493
Dist. restrs. and SS energy: 2.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -429.279194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.279194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.787933 (E_RNA)
where:
Base-Base interactions energy: -311.543
where: short stacking energy: -116.435
Base-Backbone interact. energy: -0.812
local terms energy: -122.433039
where:
bonds (distance) C4'-P energy: -23.880
bonds (distance) P-C4' energy: -28.349
flat angles C4'-P-C4' energy: -26.537
flat angles P-C4'-P energy: -12.067
tors. eta vs tors. theta energy: -31.600
Dist. restrs. and SS energy: 5.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -483.479942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.479942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.779682 (E_RNA)
where:
Base-Base interactions energy: -355.548
where: short stacking energy: -133.547
Base-Backbone interact. energy: 0.936
local terms energy: -129.167189
where:
bonds (distance) C4'-P energy: -22.349
bonds (distance) P-C4' energy: -24.645
flat angles C4'-P-C4' energy: -32.365
flat angles P-C4'-P energy: -17.937
tors. eta vs tors. theta energy: -31.871
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -585.179989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.179989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.415320 (E_RNA)
where:
Base-Base interactions energy: -420.812
where: short stacking energy: -162.869
Base-Backbone interact. energy: -0.076
local terms energy: -164.527312
where:
bonds (distance) C4'-P energy: -21.326
bonds (distance) P-C4' energy: -34.060
flat angles C4'-P-C4' energy: -34.260
flat angles P-C4'-P energy: -27.528
tors. eta vs tors. theta energy: -47.353
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -574.024187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.024187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.666189 (E_RNA)
where:
Base-Base interactions energy: -413.636
where: short stacking energy: -163.791
Base-Backbone interact. energy: -0.033
local terms energy: -160.996859
where:
bonds (distance) C4'-P energy: -28.587
bonds (distance) P-C4' energy: -32.285
flat angles C4'-P-C4' energy: -32.367
flat angles P-C4'-P energy: -20.380
tors. eta vs tors. theta energy: -47.379
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: 3, replica: 8
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -572.139173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.139173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.559651 (E_RNA)
where:
Base-Base interactions energy: -409.470
where: short stacking energy: -160.757
Base-Backbone interact. energy: -0.453
local terms energy: -162.637315
where:
bonds (distance) C4'-P energy: -30.849
bonds (distance) P-C4' energy: -27.605
flat angles C4'-P-C4' energy: -31.484
flat angles P-C4'-P energy: -23.842
tors. eta vs tors. theta energy: -48.858
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -559.586542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.586542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.335252 (E_RNA)
where:
Base-Base interactions energy: -404.409
where: short stacking energy: -162.024
Base-Backbone interact. energy: -0.003
local terms energy: -155.923891
where:
bonds (distance) C4'-P energy: -24.976
bonds (distance) P-C4' energy: -31.738
flat angles C4'-P-C4' energy: -28.192
flat angles P-C4'-P energy: -21.107
tors. eta vs tors. theta energy: -49.911
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -543.472586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.472586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.042490 (E_RNA)
where:
Base-Base interactions energy: -396.759
where: short stacking energy: -154.788
Base-Backbone interact. energy: -0.578
local terms energy: -147.280503
where:
bonds (distance) C4'-P energy: -24.810
bonds (distance) P-C4' energy: -23.550
flat angles C4'-P-C4' energy: -32.222
flat angles P-C4'-P energy: -20.928
tors. eta vs tors. theta energy: -45.770
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -503.986473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.986473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.442757 (E_RNA)
where:
Base-Base interactions energy: -364.062
where: short stacking energy: -134.909
Base-Backbone interact. energy: 1.350
local terms energy: -142.730474
where:
bonds (distance) C4'-P energy: -25.261
bonds (distance) P-C4' energy: -28.978
flat angles C4'-P-C4' energy: -29.314
flat angles P-C4'-P energy: -23.054
tors. eta vs tors. theta energy: -36.123
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: 7, replica: 10
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -495.685735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.685735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.648069 (E_RNA)
where:
Base-Base interactions energy: -359.637
where: short stacking energy: -140.182
Base-Backbone interact. energy: 0.607
local terms energy: -137.936222
where:
bonds (distance) C4'-P energy: -25.972
bonds (distance) P-C4' energy: -29.339
flat angles C4'-P-C4' energy: -32.122
flat angles P-C4'-P energy: -17.877
tors. eta vs tors. theta energy: -32.627
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -490.820866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.820866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.004366 (E_RNA)
where:
Base-Base interactions energy: -358.654
where: short stacking energy: -135.460
Base-Backbone interact. energy: 1.923
local terms energy: -135.273667
where:
bonds (distance) C4'-P energy: -16.167
bonds (distance) P-C4' energy: -26.317
flat angles C4'-P-C4' energy: -33.949
flat angles P-C4'-P energy: -22.519
tors. eta vs tors. theta energy: -36.322
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: 9, replica: 6
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -484.600554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.600554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.992117 (E_RNA)
where:
Base-Base interactions energy: -361.787
where: short stacking energy: -124.336
Base-Backbone interact. energy: 0.606
local terms energy: -123.811717
where:
bonds (distance) C4'-P energy: -20.774
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -29.040
flat angles P-C4'-P energy: -21.630
tors. eta vs tors. theta energy: -30.889
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: 10, replica: 2
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -448.452245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.452245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.801208 (E_RNA)
where:
Base-Base interactions energy: -335.708
where: short stacking energy: -121.055
Base-Backbone interact. energy: -0.145
local terms energy: -113.949080
where:
bonds (distance) C4'-P energy: -15.156
bonds (distance) P-C4' energy: -27.222
flat angles C4'-P-C4' energy: -28.393
flat angles P-C4'-P energy: -8.578
tors. eta vs tors. theta energy: -34.600
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -581.999912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.999912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.202735 (E_RNA)
where:
Base-Base interactions energy: -408.801
where: short stacking energy: -162.368
Base-Backbone interact. energy: -0.008
local terms energy: -173.393513
where:
bonds (distance) C4'-P energy: -30.340
bonds (distance) P-C4' energy: -33.661
flat angles C4'-P-C4' energy: -34.106
flat angles P-C4'-P energy: -26.231
tors. eta vs tors. theta energy: -49.055
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: 1
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -582.205525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.205525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.268678 (E_RNA)
where:
Base-Base interactions energy: -412.584
where: short stacking energy: -162.524
Base-Backbone interact. energy: -0.423
local terms energy: -170.246129
where:
bonds (distance) C4'-P energy: -29.366
bonds (distance) P-C4' energy: -31.017
flat angles C4'-P-C4' energy: -34.811
flat angles P-C4'-P energy: -26.980
tors. eta vs tors. theta energy: -48.073
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -566.897572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.897572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.178443 (E_RNA)
where:
Base-Base interactions energy: -405.443
where: short stacking energy: -161.002
Base-Backbone interact. energy: -0.241
local terms energy: -161.494104
where:
bonds (distance) C4'-P energy: -25.225
bonds (distance) P-C4' energy: -34.258
flat angles C4'-P-C4' energy: -33.075
flat angles P-C4'-P energy: -23.001
tors. eta vs tors. theta energy: -45.935
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: 3
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -560.457083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.457083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.946600 (E_RNA)
where:
Base-Base interactions energy: -412.244
where: short stacking energy: -158.403
Base-Backbone interact. energy: -0.235
local terms energy: -148.467688
where:
bonds (distance) C4'-P energy: -26.719
bonds (distance) P-C4' energy: -26.038
flat angles C4'-P-C4' energy: -27.266
flat angles P-C4'-P energy: -22.787
tors. eta vs tors. theta energy: -45.657
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -563.431148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.431148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.604755 (E_RNA)
where:
Base-Base interactions energy: -410.041
where: short stacking energy: -160.594
Base-Backbone interact. energy: -0.205
local terms energy: -155.034208
where:
bonds (distance) C4'-P energy: -22.545
bonds (distance) P-C4' energy: -30.854
flat angles C4'-P-C4' energy: -33.345
flat angles P-C4'-P energy: -20.660
tors. eta vs tors. theta energy: -47.630
Dist. restrs. and SS energy: 0.174 (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: 5
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -511.372117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.372117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.737600 (E_RNA)
where:
Base-Base interactions energy: -374.266
where: short stacking energy: -136.659
Base-Backbone interact. energy: -1.263
local terms energy: -137.208866
where:
bonds (distance) C4'-P energy: -24.462
bonds (distance) P-C4' energy: -27.062
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -19.076
tors. eta vs tors. theta energy: -38.161
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -500.256443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.256443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.703451 (E_RNA)
where:
Base-Base interactions energy: -382.837
where: short stacking energy: -142.546
Base-Backbone interact. energy: 0.041
local terms energy: -117.907506
where:
bonds (distance) C4'-P energy: -15.459
bonds (distance) P-C4' energy: -13.072
flat angles C4'-P-C4' energy: -33.094
flat angles P-C4'-P energy: -23.287
tors. eta vs tors. theta energy: -32.996
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: 8, replica: 9
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -498.852320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.852320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.106111 (E_RNA)
where:
Base-Base interactions energy: -376.646
where: short stacking energy: -134.134
Base-Backbone interact. energy: 2.775
local terms energy: -125.234767
where:
bonds (distance) C4'-P energy: -17.190
bonds (distance) P-C4' energy: -19.513
flat angles C4'-P-C4' energy: -32.860
flat angles P-C4'-P energy: -18.090
tors. eta vs tors. theta energy: -37.581
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: 9, replica: 6
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -472.151914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.151914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.716211 (E_RNA)
where:
Base-Base interactions energy: -346.284
where: short stacking energy: -129.050
Base-Backbone interact. energy: -0.672
local terms energy: -125.759741
where:
bonds (distance) C4'-P energy: -17.979
bonds (distance) P-C4' energy: -29.348
flat angles C4'-P-C4' energy: -27.925
flat angles P-C4'-P energy: -18.432
tors. eta vs tors. theta energy: -32.075
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: 10, replica: 2
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -435.873636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.873636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.055460 (E_RNA)
where:
Base-Base interactions energy: -330.166
where: short stacking energy: -124.454
Base-Backbone interact. energy: -0.680
local terms energy: -107.209088
where:
bonds (distance) C4'-P energy: -21.682
bonds (distance) P-C4' energy: -23.403
flat angles C4'-P-C4' energy: -22.295
flat angles P-C4'-P energy: -6.634
tors. eta vs tors. theta energy: -33.195
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -587.620470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.620470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.977337 (E_RNA)
where:
Base-Base interactions energy: -433.670
where: short stacking energy: -172.773
Base-Backbone interact. energy: -0.134
local terms energy: -154.173555
where:
bonds (distance) C4'-P energy: -24.421
bonds (distance) P-C4' energy: -25.013
flat angles C4'-P-C4' energy: -30.894
flat angles P-C4'-P energy: -23.150
tors. eta vs tors. theta energy: -50.695
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: 7
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -588.168245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.168245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.376101 (E_RNA)
where:
Base-Base interactions energy: -421.803
where: short stacking energy: -167.260
Base-Backbone interact. energy: -0.010
local terms energy: -166.563145
where:
bonds (distance) C4'-P energy: -32.671
bonds (distance) P-C4' energy: -30.815
flat angles C4'-P-C4' energy: -30.720
flat angles P-C4'-P energy: -24.810
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: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -568.120494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.120494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.302503 (E_RNA)
where:
Base-Base interactions energy: -412.261
where: short stacking energy: -160.460
Base-Backbone interact. energy: -0.048
local terms energy: -155.993307
where:
bonds (distance) C4'-P energy: -27.051
bonds (distance) P-C4' energy: -27.119
flat angles C4'-P-C4' energy: -28.246
flat angles P-C4'-P energy: -24.534
tors. eta vs tors. theta energy: -49.043
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -555.312998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.312998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.609379 (E_RNA)
where:
Base-Base interactions energy: -413.963
where: short stacking energy: -161.095
Base-Backbone interact. energy: -0.242
local terms energy: -141.404183
where:
bonds (distance) C4'-P energy: -20.344
bonds (distance) P-C4' energy: -27.820
flat angles C4'-P-C4' energy: -26.639
flat angles P-C4'-P energy: -19.890
tors. eta vs tors. theta energy: -46.711
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: 4
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -553.344452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.344452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.699358 (E_RNA)
where:
Base-Base interactions energy: -405.747
where: short stacking energy: -159.423
Base-Backbone interact. energy: -0.525
local terms energy: -147.502201
where:
bonds (distance) C4'-P energy: -25.739
bonds (distance) P-C4' energy: -24.165
flat angles C4'-P-C4' energy: -30.490
flat angles P-C4'-P energy: -19.663
tors. eta vs tors. theta energy: -47.445
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -509.239181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.239181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.419412 (E_RNA)
where:
Base-Base interactions energy: -373.070
where: short stacking energy: -145.959
Base-Backbone interact. energy: 1.100
local terms energy: -137.449599
where:
bonds (distance) C4'-P energy: -24.645
bonds (distance) P-C4' energy: -25.747
flat angles C4'-P-C4' energy: -31.907
flat angles P-C4'-P energy: -20.622
tors. eta vs tors. theta energy: -34.528
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -514.306972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.306972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.908391 (E_RNA)
where:
Base-Base interactions energy: -372.323
where: short stacking energy: -145.712
Base-Backbone interact. energy: 2.788
local terms energy: -145.373396
where:
bonds (distance) C4'-P energy: -22.596
bonds (distance) P-C4' energy: -26.818
flat angles C4'-P-C4' energy: -33.310
flat angles P-C4'-P energy: -23.543
tors. eta vs tors. theta energy: -39.107
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: 10
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -463.469884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.469884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.316728 (E_RNA)
where:
Base-Base interactions energy: -349.088
where: short stacking energy: -135.192
Base-Backbone interact. energy: 0.641
local terms energy: -117.905027
where:
bonds (distance) C4'-P energy: -25.818
bonds (distance) P-C4' energy: -19.312
flat angles C4'-P-C4' energy: -23.517
flat angles P-C4'-P energy: -17.300
tors. eta vs tors. theta energy: -31.959
Dist. restrs. and SS energy: 2.847 (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: 2
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -431.154342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.154342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.481453 (E_RNA)
where:
Base-Base interactions energy: -315.498
where: short stacking energy: -114.183
Base-Backbone interact. energy: 0.239
local terms energy: -117.222575
where:
bonds (distance) C4'-P energy: -14.214
bonds (distance) P-C4' energy: -28.208
flat angles C4'-P-C4' energy: -25.751
flat angles P-C4'-P energy: -19.306
tors. eta vs tors. theta energy: -29.744
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -460.321369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.321369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.940119 (E_RNA)
where:
Base-Base interactions energy: -340.335
where: short stacking energy: -133.871
Base-Backbone interact. energy: -0.209
local terms energy: -120.396220
where:
bonds (distance) C4'-P energy: -21.203
bonds (distance) P-C4' energy: -22.360
flat angles C4'-P-C4' energy: -25.435
flat angles P-C4'-P energy: -17.185
tors. eta vs tors. theta energy: -34.213
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -590.118797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.118797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.140536 (E_RNA)
where:
Base-Base interactions energy: -426.859
where: short stacking energy: -173.106
Base-Backbone interact. energy: -0.001
local terms energy: -163.281167
where:
bonds (distance) C4'-P energy: -23.673
bonds (distance) P-C4' energy: -31.225
flat angles C4'-P-C4' energy: -34.130
flat angles P-C4'-P energy: -23.963
tors. eta vs tors. theta energy: -50.289
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -578.214727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.214727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.814835 (E_RNA)
where:
Base-Base interactions energy: -425.609
where: short stacking energy: -171.494
Base-Backbone interact. energy: -0.006
local terms energy: -153.199324
where:
bonds (distance) C4'-P energy: -23.835
bonds (distance) P-C4' energy: -30.127
flat angles C4'-P-C4' energy: -33.004
flat angles P-C4'-P energy: -18.652
tors. eta vs tors. theta energy: -47.581
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: 7
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -571.898304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.898304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.582141 (E_RNA)
where:
Base-Base interactions energy: -408.616
where: short stacking energy: -162.674
Base-Backbone interact. energy: -0.100
local terms energy: -163.866052
where:
bonds (distance) C4'-P energy: -26.952
bonds (distance) P-C4' energy: -29.151
flat angles C4'-P-C4' energy: -33.073
flat angles P-C4'-P energy: -25.910
tors. eta vs tors. theta energy: -48.780
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: 4, replica: 4
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -559.527594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.527594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.809691 (E_RNA)
where:
Base-Base interactions energy: -403.211
where: short stacking energy: -156.870
Base-Backbone interact. energy: -1.002
local terms energy: -156.943092
where:
bonds (distance) C4'-P energy: -29.622
bonds (distance) P-C4' energy: -29.355
flat angles C4'-P-C4' energy: -28.423
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: -48.514
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -567.550536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.550536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.623672 (E_RNA)
where:
Base-Base interactions energy: -417.402
where: short stacking energy: -165.239
Base-Backbone interact. energy: -0.642
local terms energy: -149.579220
where:
bonds (distance) C4'-P energy: -21.648
bonds (distance) P-C4' energy: -26.569
flat angles C4'-P-C4' energy: -27.715
flat angles P-C4'-P energy: -23.776
tors. eta vs tors. theta energy: -49.872
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: 6, replica: 5
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -510.476441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.476441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.911961 (E_RNA)
where:
Base-Base interactions energy: -376.830
where: short stacking energy: -141.116
Base-Backbone interact. energy: 1.783
local terms energy: -135.864894
where:
bonds (distance) C4'-P energy: -20.683
bonds (distance) P-C4' energy: -24.967
flat angles C4'-P-C4' energy: -29.974
flat angles P-C4'-P energy: -26.445
tors. eta vs tors. theta energy: -33.796
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: 9
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -499.444437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.444437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.307434 (E_RNA)
where:
Base-Base interactions energy: -370.663
where: short stacking energy: -139.071
Base-Backbone interact. energy: 3.107
local terms energy: -132.751596
where:
bonds (distance) C4'-P energy: -23.862
bonds (distance) P-C4' energy: -27.211
flat angles C4'-P-C4' energy: -26.157
flat angles P-C4'-P energy: -16.461
tors. eta vs tors. theta energy: -39.061
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -475.193614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.193614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.831310 (E_RNA)
where:
Base-Base interactions energy: -359.533
where: short stacking energy: -128.570
Base-Backbone interact. energy: 1.507
local terms energy: -118.481725
where:
bonds (distance) C4'-P energy: -24.686
bonds (distance) P-C4' energy: -20.284
flat angles C4'-P-C4' energy: -23.739
flat angles P-C4'-P energy: -17.542
tors. eta vs tors. theta energy: -32.230
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -440.154682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.154682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.396025 (E_RNA)
where:
Base-Base interactions energy: -325.100
where: short stacking energy: -120.540
Base-Backbone interact. energy: -0.007
local terms energy: -117.288680
where:
bonds (distance) C4'-P energy: -20.023
bonds (distance) P-C4' energy: -22.829
flat angles C4'-P-C4' energy: -25.230
flat angles P-C4'-P energy: -17.223
tors. eta vs tors. theta energy: -31.984
Dist. restrs. and SS energy: 2.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -465.897013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.897013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.548667 (E_RNA)
where:
Base-Base interactions energy: -347.503
where: short stacking energy: -137.190
Base-Backbone interact. energy: -0.785
local terms energy: -119.260693
where:
bonds (distance) C4'-P energy: -21.986
bonds (distance) P-C4' energy: -15.845
flat angles C4'-P-C4' energy: -28.869
flat angles P-C4'-P energy: -14.491
tors. eta vs tors. theta energy: -38.070
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -578.740944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.740944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.916253 (E_RNA)
where:
Base-Base interactions energy: -418.155
where: short stacking energy: -164.679
Base-Backbone interact. energy: -0.000
local terms energy: -160.761419
where:
bonds (distance) C4'-P energy: -26.784
bonds (distance) P-C4' energy: -25.807
flat angles C4'-P-C4' energy: -33.934
flat angles P-C4'-P energy: -24.493
tors. eta vs tors. theta energy: -49.743
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: 1
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -579.564431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.564431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.798181 (E_RNA)
where:
Base-Base interactions energy: -411.068
where: short stacking energy: -163.470
Base-Backbone interact. energy: -0.018
local terms energy: -168.711700
where:
bonds (distance) C4'-P energy: -30.624
bonds (distance) P-C4' energy: -33.959
flat angles C4'-P-C4' energy: -33.933
flat angles P-C4'-P energy: -21.345
tors. eta vs tors. theta energy: -48.851
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: 4
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -566.230437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.230437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.250380 (E_RNA)
where:
Base-Base interactions energy: -421.023
where: short stacking energy: -161.288
Base-Backbone interact. energy: 0.151
local terms energy: -145.836654
where:
bonds (distance) C4'-P energy: -21.258
bonds (distance) P-C4' energy: -22.956
flat angles C4'-P-C4' energy: -32.415
flat angles P-C4'-P energy: -19.865
tors. eta vs tors. theta energy: -49.341
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -565.100396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.100396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.493183 (E_RNA)
where:
Base-Base interactions energy: -420.893
where: short stacking energy: -164.138
Base-Backbone interact. energy: -0.001
local terms energy: -144.598618
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -19.624
flat angles C4'-P-C4' energy: -31.049
flat angles P-C4'-P energy: -19.331
tors. eta vs tors. theta energy: -49.408
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -555.200803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.200803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.388862 (E_RNA)
where:
Base-Base interactions energy: -407.455
where: short stacking energy: -162.084
Base-Backbone interact. energy: -0.291
local terms energy: -147.643095
where:
bonds (distance) C4'-P energy: -18.302
bonds (distance) P-C4' energy: -25.642
flat angles C4'-P-C4' energy: -31.469
flat angles P-C4'-P energy: -23.160
tors. eta vs tors. theta energy: -49.069
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: 6, replica: 5
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -512.336869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.336869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.265878 (E_RNA)
where:
Base-Base interactions energy: -372.292
where: short stacking energy: -138.176
Base-Backbone interact. energy: -0.613
local terms energy: -140.361160
where:
bonds (distance) C4'-P energy: -22.305
bonds (distance) P-C4' energy: -29.382
flat angles C4'-P-C4' energy: -30.474
flat angles P-C4'-P energy: -19.214
tors. eta vs tors. theta energy: -38.986
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -495.459842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.459842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.426930 (E_RNA)
where:
Base-Base interactions energy: -369.127
where: short stacking energy: -138.420
Base-Backbone interact. energy: -0.381
local terms energy: -126.918474
where:
bonds (distance) C4'-P energy: -21.365
bonds (distance) P-C4' energy: -27.055
flat angles C4'-P-C4' energy: -27.211
flat angles P-C4'-P energy: -18.891
tors. eta vs tors. theta energy: -32.397
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -493.170316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.170316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.627951 (E_RNA)
where:
Base-Base interactions energy: -372.242
where: short stacking energy: -137.714
Base-Backbone interact. energy: 1.802
local terms energy: -123.188333
where:
bonds (distance) C4'-P energy: -15.738
bonds (distance) P-C4' energy: -23.396
flat angles C4'-P-C4' energy: -27.872
flat angles P-C4'-P energy: -21.368
tors. eta vs tors. theta energy: -34.815
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -461.739295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.739295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.368028 (E_RNA)
where:
Base-Base interactions energy: -343.135
where: short stacking energy: -122.061
Base-Backbone interact. energy: 2.654
local terms energy: -121.887297
where:
bonds (distance) C4'-P energy: -18.645
bonds (distance) P-C4' energy: -31.186
flat angles C4'-P-C4' energy: -27.740
flat angles P-C4'-P energy: -15.045
tors. eta vs tors. theta energy: -29.273
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -433.436948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.436948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.988766 (E_RNA)
where:
Base-Base interactions energy: -323.649
where: short stacking energy: -115.966
Base-Backbone interact. energy: -0.025
local terms energy: -114.342999
where:
bonds (distance) C4'-P energy: -16.418
bonds (distance) P-C4' energy: -28.110
flat angles C4'-P-C4' energy: -22.172
flat angles P-C4'-P energy: -14.176
tors. eta vs tors. theta energy: -33.467
Dist. restrs. and SS energy: 4.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -586.335872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.335872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.559013 (E_RNA)
where:
Base-Base interactions energy: -431.578
where: short stacking energy: -174.347
Base-Backbone interact. energy: -0.002
local terms energy: -154.994386
where:
bonds (distance) C4'-P energy: -25.089
bonds (distance) P-C4' energy: -28.499
flat angles C4'-P-C4' energy: -29.414
flat angles P-C4'-P energy: -22.199
tors. eta vs tors. theta energy: -49.794
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -578.749846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.749846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.885303 (E_RNA)
where:
Base-Base interactions energy: -416.077
where: short stacking energy: -168.606
Base-Backbone interact. energy: -0.239
local terms energy: -162.568960
where:
bonds (distance) C4'-P energy: -24.030
bonds (distance) P-C4' energy: -27.987
flat angles C4'-P-C4' energy: -35.405
flat angles P-C4'-P energy: -24.967
tors. eta vs tors. theta energy: -50.180
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: 4
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -562.083931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.083931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.766784 (E_RNA)
where:
Base-Base interactions energy: -423.217
where: short stacking energy: -169.285
Base-Backbone interact. energy: -0.047
local terms energy: -139.502748
where:
bonds (distance) C4'-P energy: -23.528
bonds (distance) P-C4' energy: -21.007
flat angles C4'-P-C4' energy: -31.171
flat angles P-C4'-P energy: -15.132
tors. eta vs tors. theta energy: -48.664
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -559.114912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.114912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.642508 (E_RNA)
where:
Base-Base interactions energy: -406.254
where: short stacking energy: -156.103
Base-Backbone interact. energy: -0.066
local terms energy: -153.323017
where:
bonds (distance) C4'-P energy: -23.681
bonds (distance) P-C4' energy: -32.704
flat angles C4'-P-C4' energy: -27.979
flat angles P-C4'-P energy: -24.342
tors. eta vs tors. theta energy: -44.617
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -568.700683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.700683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.933344 (E_RNA)
where:
Base-Base interactions energy: -409.493
where: short stacking energy: -163.348
Base-Backbone interact. energy: -0.002
local terms energy: -159.438128
where:
bonds (distance) C4'-P energy: -23.511
bonds (distance) P-C4' energy: -25.134
flat angles C4'-P-C4' energy: -35.150
flat angles P-C4'-P energy: -25.502
tors. eta vs tors. theta energy: -50.142
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: 6, replica: 9
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -501.730461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.730461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.016879 (E_RNA)
where:
Base-Base interactions energy: -360.934
where: short stacking energy: -131.087
Base-Backbone interact. energy: 0.105
local terms energy: -141.188176
where:
bonds (distance) C4'-P energy: -30.676
bonds (distance) P-C4' energy: -22.880
flat angles C4'-P-C4' energy: -29.108
flat angles P-C4'-P energy: -20.378
tors. eta vs tors. theta energy: -38.146
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: 5
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -499.932303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.932303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.646032 (E_RNA)
where:
Base-Base interactions energy: -367.757
where: short stacking energy: -136.035
Base-Backbone interact. energy: -1.012
local terms energy: -131.877163
where:
bonds (distance) C4'-P energy: -29.873
bonds (distance) P-C4' energy: -20.953
flat angles C4'-P-C4' energy: -26.448
flat angles P-C4'-P energy: -18.743
tors. eta vs tors. theta energy: -35.861
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -475.093871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.093871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.400025 (E_RNA)
where:
Base-Base interactions energy: -342.406
where: short stacking energy: -127.015
Base-Backbone interact. energy: 1.145
local terms energy: -134.138779
where:
bonds (distance) C4'-P energy: -23.712
bonds (distance) P-C4' energy: -30.126
flat angles C4'-P-C4' energy: -31.511
flat angles P-C4'-P energy: -16.303
tors. eta vs tors. theta energy: -32.486
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -466.829927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.829927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.592836 (E_RNA)
where:
Base-Base interactions energy: -367.610
where: short stacking energy: -139.297
Base-Backbone interact. energy: 0.569
local terms energy: -100.551694
where:
bonds (distance) C4'-P energy: -12.291
bonds (distance) P-C4' energy: -14.431
flat angles C4'-P-C4' energy: -27.291
flat angles P-C4'-P energy: -14.660
tors. eta vs tors. theta energy: -31.878
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: 10, replica: 2
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -433.004168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.004168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.692906 (E_RNA)
where:
Base-Base interactions energy: -321.457
where: short stacking energy: -118.566
Base-Backbone interact. energy: -0.111
local terms energy: -115.125411
where:
bonds (distance) C4'-P energy: -17.872
bonds (distance) P-C4' energy: -19.149
flat angles C4'-P-C4' energy: -26.335
flat angles P-C4'-P energy: -17.505
tors. eta vs tors. theta energy: -34.264
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: 1, replica: 3
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -579.599144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.599144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.770168 (E_RNA)
where:
Base-Base interactions energy: -432.830
where: short stacking energy: -170.796
Base-Backbone interact. energy: -0.004
local terms energy: -147.871392
where:
bonds (distance) C4'-P energy: -19.327
bonds (distance) P-C4' energy: -23.396
flat angles C4'-P-C4' energy: -28.923
flat angles P-C4'-P energy: -25.553
tors. eta vs tors. theta energy: -50.673
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -573.499192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.499192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.716984 (E_RNA)
where:
Base-Base interactions energy: -412.652
where: short stacking energy: -163.335
Base-Backbone interact. energy: -0.046
local terms energy: -161.019011
where:
bonds (distance) C4'-P energy: -29.561
bonds (distance) P-C4' energy: -30.561
flat angles C4'-P-C4' energy: -30.614
flat angles P-C4'-P energy: -20.868
tors. eta vs tors. theta energy: -49.415
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -573.214375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.214375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.676334 (E_RNA)
where:
Base-Base interactions energy: -408.080
where: short stacking energy: -161.989
Base-Backbone interact. energy: 0.783
local terms energy: -166.379623
where:
bonds (distance) C4'-P energy: -25.843
bonds (distance) P-C4' energy: -32.304
flat angles C4'-P-C4' energy: -30.802
flat angles P-C4'-P energy: -26.512
tors. eta vs tors. theta energy: -50.918
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: 4
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -556.833467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.833467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.172394 (E_RNA)
where:
Base-Base interactions energy: -408.178
where: short stacking energy: -165.569
Base-Backbone interact. energy: -0.166
local terms energy: -149.067897
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -21.204
flat angles C4'-P-C4' energy: -28.754
flat angles P-C4'-P energy: -24.128
tors. eta vs tors. theta energy: -47.122
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -560.996955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.996955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.350626 (E_RNA)
where:
Base-Base interactions energy: -407.639
where: short stacking energy: -163.677
Base-Backbone interact. energy: -0.042
local terms energy: -153.753571
where:
bonds (distance) C4'-P energy: -27.795
bonds (distance) P-C4' energy: -21.277
flat angles C4'-P-C4' energy: -29.640
flat angles P-C4'-P energy: -26.515
tors. eta vs tors. theta energy: -48.527
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -513.093642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.093642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.854125 (E_RNA)
where:
Base-Base interactions energy: -377.646
where: short stacking energy: -140.235
Base-Backbone interact. energy: 1.551
local terms energy: -137.759349
where:
bonds (distance) C4'-P energy: -22.465
bonds (distance) P-C4' energy: -28.231
flat angles C4'-P-C4' energy: -31.674
flat angles P-C4'-P energy: -20.578
tors. eta vs tors. theta energy: -34.811
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -498.144597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.144597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.162581 (E_RNA)
where:
Base-Base interactions energy: -374.608
where: short stacking energy: -144.181
Base-Backbone interact. energy: 2.851
local terms energy: -127.405423
where:
bonds (distance) C4'-P energy: -23.568
bonds (distance) P-C4' energy: -24.203
flat angles C4'-P-C4' energy: -26.735
flat angles P-C4'-P energy: -19.054
tors. eta vs tors. theta energy: -33.844
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -501.098566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.098566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.487419 (E_RNA)
where:
Base-Base interactions energy: -373.458
where: short stacking energy: -138.856
Base-Backbone interact. energy: 1.387
local terms energy: -129.416390
where:
bonds (distance) C4'-P energy: -23.265
bonds (distance) P-C4' energy: -28.399
flat angles C4'-P-C4' energy: -26.760
flat angles P-C4'-P energy: -15.842
tors. eta vs tors. theta energy: -35.150
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: 6
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -461.576816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.576816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.265344 (E_RNA)
where:
Base-Base interactions energy: -336.681
where: short stacking energy: -128.864
Base-Backbone interact. energy: 2.171
local terms energy: -134.755578
where:
bonds (distance) C4'-P energy: -25.387
bonds (distance) P-C4' energy: -22.723
flat angles C4'-P-C4' energy: -30.562
flat angles P-C4'-P energy: -20.785
tors. eta vs tors. theta energy: -35.298
Dist. restrs. and SS energy: 7.689 (S_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: -453.728153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.728153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.961418 (E_RNA)
where:
Base-Base interactions energy: -337.989
where: short stacking energy: -125.842
Base-Backbone interact. energy: 4.833
local terms energy: -125.804747
where:
bonds (distance) C4'-P energy: -20.514
bonds (distance) P-C4' energy: -23.448
flat angles C4'-P-C4' energy: -32.274
flat angles P-C4'-P energy: -16.578
tors. eta vs tors. theta energy: -32.991
Dist. restrs. and SS energy: 5.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -586.084510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.084510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.228589 (E_RNA)
where:
Base-Base interactions energy: -424.582
where: short stacking energy: -165.800
Base-Backbone interact. energy: -0.098
local terms energy: -161.547855
where:
bonds (distance) C4'-P energy: -29.504
bonds (distance) P-C4' energy: -28.771
flat angles C4'-P-C4' energy: -30.086
flat angles P-C4'-P energy: -25.414
tors. eta vs tors. theta energy: -47.773
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: 8
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -577.324940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.324940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.453160 (E_RNA)
where:
Base-Base interactions energy: -412.545
where: short stacking energy: -162.194
Base-Backbone interact. energy: -0.426
local terms energy: -164.482382
where:
bonds (distance) C4'-P energy: -25.546
bonds (distance) P-C4' energy: -30.191
flat angles C4'-P-C4' energy: -33.943
flat angles P-C4'-P energy: -27.045
tors. eta vs tors. theta energy: -47.757
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: 1
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -572.735418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.735418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.029004 (E_RNA)
where:
Base-Base interactions energy: -415.423
where: short stacking energy: -161.438
Base-Backbone interact. energy: -0.444
local terms energy: -157.161279
where:
bonds (distance) C4'-P energy: -24.901
bonds (distance) P-C4' energy: -26.997
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -23.586
tors. eta vs tors. theta energy: -49.318
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: 405
Temperature: 1.050000
Total energy: -567.556170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.556170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.791761 (E_RNA)
where:
Base-Base interactions energy: -408.193
where: short stacking energy: -166.759
Base-Backbone interact. energy: -0.056
local terms energy: -159.541983
where:
bonds (distance) C4'-P energy: -25.790
bonds (distance) P-C4' energy: -25.333
flat angles C4'-P-C4' energy: -32.648
flat angles P-C4'-P energy: -25.492
tors. eta vs tors. theta energy: -50.279
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -543.461984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.461984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.924233 (E_RNA)
where:
Base-Base interactions energy: -391.126
where: short stacking energy: -151.740
Base-Backbone interact. energy: 0.089
local terms energy: -153.041279
where:
bonds (distance) C4'-P energy: -25.488
bonds (distance) P-C4' energy: -29.861
flat angles C4'-P-C4' energy: -32.270
flat angles P-C4'-P energy: -21.360
tors. eta vs tors. theta energy: -44.062
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -515.162483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.162483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.463303 (E_RNA)
where:
Base-Base interactions energy: -382.645
where: short stacking energy: -143.438
Base-Backbone interact. energy: 0.501
local terms energy: -133.318865
where:
bonds (distance) C4'-P energy: -28.990
bonds (distance) P-C4' energy: -24.979
flat angles C4'-P-C4' energy: -25.381
flat angles P-C4'-P energy: -18.782
tors. eta vs tors. theta energy: -35.187
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: 405
Temperature: 1.200000
Total energy: -494.232042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.232042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.326905 (E_RNA)
where:
Base-Base interactions energy: -368.624
where: short stacking energy: -145.038
Base-Backbone interact. energy: 0.655
local terms energy: -128.357971
where:
bonds (distance) C4'-P energy: -21.392
bonds (distance) P-C4' energy: -25.348
flat angles C4'-P-C4' energy: -28.347
flat angles P-C4'-P energy: -18.840
tors. eta vs tors. theta energy: -34.431
Dist. restrs. and SS energy: 2.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -488.222949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.222949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.625883 (E_RNA)
where:
Base-Base interactions energy: -360.762
where: short stacking energy: -137.027
Base-Backbone interact. energy: 1.804
local terms energy: -132.667802
where:
bonds (distance) C4'-P energy: -19.159
bonds (distance) P-C4' energy: -29.395
flat angles C4'-P-C4' energy: -27.838
flat angles P-C4'-P energy: -20.830
tors. eta vs tors. theta energy: -35.446
Dist. restrs. and SS energy: 3.403 (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: 5
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -471.444171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.444171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.703526 (E_RNA)
where:
Base-Base interactions energy: -340.044
where: short stacking energy: -126.898
Base-Backbone interact. energy: -1.857
local terms energy: -131.802470
where:
bonds (distance) C4'-P energy: -27.704
bonds (distance) P-C4' energy: -16.139
flat angles C4'-P-C4' energy: -27.513
flat angles P-C4'-P energy: -23.963
tors. eta vs tors. theta energy: -36.483
Dist. restrs. and SS energy: 2.259 (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: 2
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -452.600352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.600352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.901094 (E_RNA)
where:
Base-Base interactions energy: -329.624
where: short stacking energy: -124.090
Base-Backbone interact. energy: 0.525
local terms energy: -128.616233
where:
bonds (distance) C4'-P energy: -26.104
bonds (distance) P-C4' energy: -25.971
flat angles C4'-P-C4' energy: -25.475
flat angles P-C4'-P energy: -17.694
tors. eta vs tors. theta energy: -33.373
Dist. restrs. and SS energy: 3.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -584.551584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.551584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.837242 (E_RNA)
where:
Base-Base interactions energy: -422.230
where: short stacking energy: -171.944
Base-Backbone interact. energy: -0.000
local terms energy: -162.606647
where:
bonds (distance) C4'-P energy: -27.125
bonds (distance) P-C4' energy: -28.270
flat angles C4'-P-C4' energy: -32.303
flat angles P-C4'-P energy: -24.562
tors. eta vs tors. theta energy: -50.347
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -571.425108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.425108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.766417 (E_RNA)
where:
Base-Base interactions energy: -410.320
where: short stacking energy: -156.309
Base-Backbone interact. energy: -0.006
local terms energy: -161.440773
where:
bonds (distance) C4'-P energy: -32.030
bonds (distance) P-C4' energy: -28.487
flat angles C4'-P-C4' energy: -33.527
flat angles P-C4'-P energy: -21.229
tors. eta vs tors. theta energy: -46.168
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -573.740247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.740247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.939735 (E_RNA)
where:
Base-Base interactions energy: -408.033
where: short stacking energy: -167.728
Base-Backbone interact. energy: -0.249
local terms energy: -165.657765
where:
bonds (distance) C4'-P energy: -28.442
bonds (distance) P-C4' energy: -32.844
flat angles C4'-P-C4' energy: -29.353
flat angles P-C4'-P energy: -27.657
tors. eta vs tors. theta energy: -47.362
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: 4, replica: 1
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -569.547600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.547600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.787439 (E_RNA)
where:
Base-Base interactions energy: -416.215
where: short stacking energy: -162.678
Base-Backbone interact. energy: -0.319
local terms energy: -153.253836
where:
bonds (distance) C4'-P energy: -24.642
bonds (distance) P-C4' energy: -23.522
flat angles C4'-P-C4' energy: -32.501
flat angles P-C4'-P energy: -24.592
tors. eta vs tors. theta energy: -47.996
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: 4
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -560.078069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.078069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.318648 (E_RNA)
where:
Base-Base interactions energy: -407.904
where: short stacking energy: -161.411
Base-Backbone interact. energy: -0.139
local terms energy: -152.275181
where:
bonds (distance) C4'-P energy: -23.063
bonds (distance) P-C4' energy: -27.137
flat angles C4'-P-C4' energy: -29.257
flat angles P-C4'-P energy: -24.921
tors. eta vs tors. theta energy: -47.896
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: 406
Temperature: 1.150000
Total energy: -522.545332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.545332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.727491 (E_RNA)
where:
Base-Base interactions energy: -377.360
where: short stacking energy: -133.543
Base-Backbone interact. energy: -0.228
local terms energy: -145.139217
where:
bonds (distance) C4'-P energy: -31.071
bonds (distance) P-C4' energy: -27.758
flat angles C4'-P-C4' energy: -26.499
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -35.856
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: 7, replica: 10
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -496.851035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.851035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.085031 (E_RNA)
where:
Base-Base interactions energy: -375.730
where: short stacking energy: -143.647
Base-Backbone interact. energy: 1.220
local terms energy: -127.575456
where:
bonds (distance) C4'-P energy: -19.715
bonds (distance) P-C4' energy: -20.793
flat angles C4'-P-C4' energy: -29.435
flat angles P-C4'-P energy: -22.487
tors. eta vs tors. theta energy: -35.146
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: 8, replica: 6
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -493.638656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.638656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.895779 (E_RNA)
where:
Base-Base interactions energy: -363.179
where: short stacking energy: -130.063
Base-Backbone interact. energy: 0.508
local terms energy: -133.224994
where:
bonds (distance) C4'-P energy: -29.016
bonds (distance) P-C4' energy: -26.179
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -11.800
tors. eta vs tors. theta energy: -36.832
Dist. restrs. and SS energy: 2.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -451.605758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.605758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.901557 (E_RNA)
where:
Base-Base interactions energy: -339.086
where: short stacking energy: -122.960
Base-Backbone interact. energy: 5.457
local terms energy: -119.272274
where:
bonds (distance) C4'-P energy: -24.077
bonds (distance) P-C4' energy: -16.864
flat angles C4'-P-C4' energy: -23.446
flat angles P-C4'-P energy: -21.075
tors. eta vs tors. theta energy: -33.810
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -471.812617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.812617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.538508 (E_RNA)
where:
Base-Base interactions energy: -346.389
where: short stacking energy: -128.932
Base-Backbone interact. energy: 1.136
local terms energy: -128.285134
where:
bonds (distance) C4'-P energy: -25.609
bonds (distance) P-C4' energy: -25.668
flat angles C4'-P-C4' energy: -25.785
flat angles P-C4'-P energy: -16.443
tors. eta vs tors. theta energy: -34.779
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -591.223582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.223582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.508235 (E_RNA)
where:
Base-Base interactions energy: -423.164
where: short stacking energy: -170.598
Base-Backbone interact. energy: -0.044
local terms energy: -168.300337
where:
bonds (distance) C4'-P energy: -29.953
bonds (distance) P-C4' energy: -30.136
flat angles C4'-P-C4' energy: -35.439
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -50.370
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: 407
Temperature: 0.950000
Total energy: -571.940411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.940411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.423491 (E_RNA)
where:
Base-Base interactions energy: -414.423
where: short stacking energy: -165.124
Base-Backbone interact. energy: -0.632
local terms energy: -157.367983
where:
bonds (distance) C4'-P energy: -24.024
bonds (distance) P-C4' energy: -26.375
flat angles C4'-P-C4' energy: -31.022
flat angles P-C4'-P energy: -26.000
tors. eta vs tors. theta energy: -49.947
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -571.486081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.486081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.689424 (E_RNA)
where:
Base-Base interactions energy: -419.140
where: short stacking energy: -162.836
Base-Backbone interact. energy: -0.240
local terms energy: -152.310146
where:
bonds (distance) C4'-P energy: -27.034
bonds (distance) P-C4' energy: -26.898
flat angles C4'-P-C4' energy: -27.443
flat angles P-C4'-P energy: -24.821
tors. eta vs tors. theta energy: -46.114
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: 1
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -566.247188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.247188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.569750 (E_RNA)
where:
Base-Base interactions energy: -407.851
where: short stacking energy: -156.793
Base-Backbone interact. energy: -0.329
local terms energy: -158.390076
where:
bonds (distance) C4'-P energy: -23.414
bonds (distance) P-C4' energy: -32.165
flat angles C4'-P-C4' energy: -31.383
flat angles P-C4'-P energy: -23.334
tors. eta vs tors. theta energy: -48.095
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: 5, replica: 4
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -549.850120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.850120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.486942 (E_RNA)
where:
Base-Base interactions energy: -392.970
where: short stacking energy: -154.391
Base-Backbone interact. energy: 0.441
local terms energy: -157.958587
where:
bonds (distance) C4'-P energy: -27.311
bonds (distance) P-C4' energy: -33.187
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -45.931
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -504.637881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.637881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.951314 (E_RNA)
where:
Base-Base interactions energy: -372.528
where: short stacking energy: -140.311
Base-Backbone interact. energy: -0.549
local terms energy: -131.874328
where:
bonds (distance) C4'-P energy: -25.320
bonds (distance) P-C4' energy: -21.231
flat angles C4'-P-C4' energy: -29.380
flat angles P-C4'-P energy: -19.067
tors. eta vs tors. theta energy: -36.877
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -510.802694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.802694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.613715 (E_RNA)
where:
Base-Base interactions energy: -376.244
where: short stacking energy: -140.480
Base-Backbone interact. energy: -0.656
local terms energy: -134.714218
where:
bonds (distance) C4'-P energy: -25.495
bonds (distance) P-C4' energy: -22.174
flat angles C4'-P-C4' energy: -29.979
flat angles P-C4'-P energy: -18.889
tors. eta vs tors. theta energy: -38.178
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -463.145821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.145821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.104155 (E_RNA)
where:
Base-Base interactions energy: -341.399
where: short stacking energy: -134.943
Base-Backbone interact. energy: 0.660
local terms energy: -124.365745
where:
bonds (distance) C4'-P energy: -25.550
bonds (distance) P-C4' energy: -17.433
flat angles C4'-P-C4' energy: -27.558
flat angles P-C4'-P energy: -17.634
tors. eta vs tors. theta energy: -36.191
Dist. restrs. and SS energy: 1.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -468.611960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.611960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.205864 (E_RNA)
where:
Base-Base interactions energy: -347.198
where: short stacking energy: -134.529
Base-Backbone interact. energy: 2.323
local terms energy: -129.330450
where:
bonds (distance) C4'-P energy: -24.990
bonds (distance) P-C4' energy: -21.563
flat angles C4'-P-C4' energy: -32.602
flat angles P-C4'-P energy: -15.119
tors. eta vs tors. theta energy: -35.057
Dist. restrs. and SS energy: 5.594 (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: 5
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -459.935422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.935422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.704917 (E_RNA)
where:
Base-Base interactions energy: -345.740
where: short stacking energy: -120.463
Base-Backbone interact. energy: -0.717
local terms energy: -114.247587
where:
bonds (distance) C4'-P energy: -18.918
bonds (distance) P-C4' energy: -27.271
flat angles C4'-P-C4' energy: -18.413
flat angles P-C4'-P energy: -15.454
tors. eta vs tors. theta energy: -34.191
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: 8
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -586.120800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.120800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.302526 (E_RNA)
where:
Base-Base interactions energy: -420.384
where: short stacking energy: -163.220
Base-Backbone interact. energy: -0.208
local terms energy: -166.370976
where:
bonds (distance) C4'-P energy: -25.953
bonds (distance) P-C4' energy: -33.423
flat angles C4'-P-C4' energy: -34.266
flat angles P-C4'-P energy: -24.702
tors. eta vs tors. theta energy: -48.026
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -583.831213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.831213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.077600 (E_RNA)
where:
Base-Base interactions energy: -415.607
where: short stacking energy: -169.071
Base-Backbone interact. energy: -0.004
local terms energy: -168.466892
where:
bonds (distance) C4'-P energy: -31.158
bonds (distance) P-C4' energy: -28.730
flat angles C4'-P-C4' energy: -33.011
flat angles P-C4'-P energy: -24.158
tors. eta vs tors. theta energy: -51.411
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: 3
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -577.798454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.798454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.193668 (E_RNA)
where:
Base-Base interactions energy: -415.174
where: short stacking energy: -162.144
Base-Backbone interact. energy: -0.048
local terms energy: -162.970923
where:
bonds (distance) C4'-P energy: -28.432
bonds (distance) P-C4' energy: -28.697
flat angles C4'-P-C4' energy: -33.626
flat angles P-C4'-P energy: -25.602
tors. eta vs tors. theta energy: -46.614
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -555.975601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.975601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.248891 (E_RNA)
where:
Base-Base interactions energy: -397.009
where: short stacking energy: -154.510
Base-Backbone interact. energy: -0.658
local terms energy: -158.581992
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -30.495
flat angles C4'-P-C4' energy: -33.861
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -45.732
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: 5, replica: 4
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -546.351177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.351177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.746273 (E_RNA)
where:
Base-Base interactions energy: -397.821
where: short stacking energy: -156.596
Base-Backbone interact. energy: -0.105
local terms energy: -148.819714
where:
bonds (distance) C4'-P energy: -27.521
bonds (distance) P-C4' energy: -30.335
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -23.436
tors. eta vs tors. theta energy: -40.833
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -513.578199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.578199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.227347 (E_RNA)
where:
Base-Base interactions energy: -377.296
where: short stacking energy: -147.360
Base-Backbone interact. energy: -0.673
local terms energy: -136.258973
where:
bonds (distance) C4'-P energy: -26.313
bonds (distance) P-C4' energy: -23.939
flat angles C4'-P-C4' energy: -26.664
flat angles P-C4'-P energy: -20.124
tors. eta vs tors. theta energy: -39.219
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: 7, replica: 9
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -524.852080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.852080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.233510 (E_RNA)
where:
Base-Base interactions energy: -386.110
where: short stacking energy: -151.871
Base-Backbone interact. energy: 0.244
local terms energy: -139.367433
where:
bonds (distance) C4'-P energy: -20.620
bonds (distance) P-C4' energy: -26.012
flat angles C4'-P-C4' energy: -31.597
flat angles P-C4'-P energy: -21.909
tors. eta vs tors. theta energy: -39.230
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -463.973023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.973023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.735977 (E_RNA)
where:
Base-Base interactions energy: -337.836
where: short stacking energy: -132.190
Base-Backbone interact. energy: -0.669
local terms energy: -127.408711
where:
bonds (distance) C4'-P energy: -17.013
bonds (distance) P-C4' energy: -24.554
flat angles C4'-P-C4' energy: -29.562
flat angles P-C4'-P energy: -21.291
tors. eta vs tors. theta energy: -34.987
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -469.374250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.374250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.744615 (E_RNA)
where:
Base-Base interactions energy: -350.876
where: short stacking energy: -127.986
Base-Backbone interact. energy: -0.728
local terms energy: -118.141186
where:
bonds (distance) C4'-P energy: -20.285
bonds (distance) P-C4' energy: -21.701
flat angles C4'-P-C4' energy: -26.065
flat angles P-C4'-P energy: -15.493
tors. eta vs tors. theta energy: -34.598
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -466.644142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.644142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.588146 (E_RNA)
where:
Base-Base interactions energy: -340.968
where: short stacking energy: -127.793
Base-Backbone interact. energy: 0.860
local terms energy: -131.479689
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -24.891
flat angles C4'-P-C4' energy: -31.366
flat angles P-C4'-P energy: -21.254
tors. eta vs tors. theta energy: -29.916
Dist. restrs. and SS energy: 4.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -594.926803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.926803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.730069 (E_RNA)
where:
Base-Base interactions energy: -422.971
where: short stacking energy: -169.700
Base-Backbone interact. energy: -0.051
local terms energy: -172.708282
where:
bonds (distance) C4'-P energy: -32.303
bonds (distance) P-C4' energy: -30.620
flat angles C4'-P-C4' energy: -34.052
flat angles P-C4'-P energy: -23.092
tors. eta vs tors. theta energy: -52.642
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: 3
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -569.489305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.489305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.560024 (E_RNA)
where:
Base-Base interactions energy: -417.233
where: short stacking energy: -164.024
Base-Backbone interact. energy: -0.035
local terms energy: -152.291644
where:
bonds (distance) C4'-P energy: -26.794
bonds (distance) P-C4' energy: -24.432
flat angles C4'-P-C4' energy: -31.651
flat angles P-C4'-P energy: -21.545
tors. eta vs tors. theta energy: -47.869
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -575.719713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.719713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.003756 (E_RNA)
where:
Base-Base interactions energy: -415.155
where: short stacking energy: -162.854
Base-Backbone interact. energy: -0.071
local terms energy: -160.777665
where:
bonds (distance) C4'-P energy: -28.337
bonds (distance) P-C4' energy: -27.579
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -21.485
tors. eta vs tors. theta energy: -52.276
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -552.762453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.762453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.908478 (E_RNA)
where:
Base-Base interactions energy: -402.482
where: short stacking energy: -157.584
Base-Backbone interact. energy: -0.008
local terms energy: -150.418259
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -26.519
flat angles C4'-P-C4' energy: -29.732
flat angles P-C4'-P energy: -17.905
tors. eta vs tors. theta energy: -49.026
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: 5, replica: 1
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -565.491016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.491016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.747135 (E_RNA)
where:
Base-Base interactions energy: -400.972
where: short stacking energy: -155.113
Base-Backbone interact. energy: -0.058
local terms energy: -164.717079
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -29.453
flat angles C4'-P-C4' energy: -33.004
flat angles P-C4'-P energy: -26.136
tors. eta vs tors. theta energy: -47.947
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -513.671082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.671082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.320781 (E_RNA)
where:
Base-Base interactions energy: -376.144
where: short stacking energy: -141.427
Base-Backbone interact. energy: 0.235
local terms energy: -138.410950
where:
bonds (distance) C4'-P energy: -24.730
bonds (distance) P-C4' energy: -25.007
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -18.222
tors. eta vs tors. theta energy: -37.529
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: 10
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -499.250661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.250661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.595019 (E_RNA)
where:
Base-Base interactions energy: -370.028
where: short stacking energy: -142.682
Base-Backbone interact. energy: -0.261
local terms energy: -129.306628
where:
bonds (distance) C4'-P energy: -20.095
bonds (distance) P-C4' energy: -24.294
flat angles C4'-P-C4' energy: -27.012
flat angles P-C4'-P energy: -19.015
tors. eta vs tors. theta energy: -38.890
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: 5
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -502.561928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.561928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.799511 (E_RNA)
where:
Base-Base interactions energy: -372.741
where: short stacking energy: -141.930
Base-Backbone interact. energy: -0.248
local terms energy: -130.809838
where:
bonds (distance) C4'-P energy: -17.759
bonds (distance) P-C4' energy: -23.798
flat angles C4'-P-C4' energy: -31.459
flat angles P-C4'-P energy: -20.033
tors. eta vs tors. theta energy: -37.761
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -443.069224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.069224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.233708 (E_RNA)
where:
Base-Base interactions energy: -347.086
where: short stacking energy: -117.315
Base-Backbone interact. energy: -0.317
local terms energy: -100.158220
where:
bonds (distance) C4'-P energy: -9.046
bonds (distance) P-C4' energy: -22.048
flat angles C4'-P-C4' energy: -21.604
flat angles P-C4'-P energy: -15.010
tors. eta vs tors. theta energy: -32.451
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.327 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -473.822120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.822120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.746340 (E_RNA)
where:
Base-Base interactions energy: -352.522
where: short stacking energy: -127.079
Base-Backbone interact. energy: 4.061
local terms energy: -126.285406
where:
bonds (distance) C4'-P energy: -22.228
bonds (distance) P-C4' energy: -24.497
flat angles C4'-P-C4' energy: -24.598
flat angles P-C4'-P energy: -20.417
tors. eta vs tors. theta energy: -34.546
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -569.582820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.582820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.955012 (E_RNA)
where:
Base-Base interactions energy: -410.943
where: short stacking energy: -159.968
Base-Backbone interact. energy: -0.138
local terms energy: -158.874815
where:
bonds (distance) C4'-P energy: -25.850
bonds (distance) P-C4' energy: -34.137
flat angles C4'-P-C4' energy: -33.359
flat angles P-C4'-P energy: -19.132
tors. eta vs tors. theta energy: -46.397
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: 8
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -584.037741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.037741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.132992 (E_RNA)
where:
Base-Base interactions energy: -421.330
where: short stacking energy: -166.243
Base-Backbone interact. energy: -0.282
local terms energy: -162.521386
where:
bonds (distance) C4'-P energy: -26.157
bonds (distance) P-C4' energy: -29.501
flat angles C4'-P-C4' energy: -32.260
flat angles P-C4'-P energy: -25.728
tors. eta vs tors. theta energy: -48.875
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: 3, replica: 7
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -573.537749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.537749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.158855 (E_RNA)
where:
Base-Base interactions energy: -414.688
where: short stacking energy: -168.262
Base-Backbone interact. energy: -0.046
local terms energy: -159.424712
where:
bonds (distance) C4'-P energy: -25.165
bonds (distance) P-C4' energy: -31.918
flat angles C4'-P-C4' energy: -30.572
flat angles P-C4'-P energy: -24.815
tors. eta vs tors. theta energy: -46.954
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -554.376088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.376088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.398129 (E_RNA)
where:
Base-Base interactions energy: -396.390
where: short stacking energy: -153.863
Base-Backbone interact. energy: -0.009
local terms energy: -158.998539
where:
bonds (distance) C4'-P energy: -29.369
bonds (distance) P-C4' energy: -28.295
flat angles C4'-P-C4' energy: -32.230
flat angles P-C4'-P energy: -27.050
tors. eta vs tors. theta energy: -42.054
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -568.764994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.764994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.198237 (E_RNA)
where:
Base-Base interactions energy: -409.290
where: short stacking energy: -164.798
Base-Backbone interact. energy: -0.335
local terms energy: -159.573526
where:
bonds (distance) C4'-P energy: -23.141
bonds (distance) P-C4' energy: -27.899
flat angles C4'-P-C4' energy: -33.526
flat angles P-C4'-P energy: -25.969
tors. eta vs tors. theta energy: -49.038
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -512.498869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.498869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.110907 (E_RNA)
where:
Base-Base interactions energy: -388.272
where: short stacking energy: -147.513
Base-Backbone interact. energy: 0.933
local terms energy: -125.772701
where:
bonds (distance) C4'-P energy: -25.083
bonds (distance) P-C4' energy: -25.808
flat angles C4'-P-C4' energy: -25.012
flat angles P-C4'-P energy: -12.473
tors. eta vs tors. theta energy: -37.397
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: 5
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -509.190245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.190245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.608106 (E_RNA)
where:
Base-Base interactions energy: -374.200
where: short stacking energy: -143.912
Base-Backbone interact. energy: 0.075
local terms energy: -135.482641
where:
bonds (distance) C4'-P energy: -23.956
bonds (distance) P-C4' energy: -23.066
flat angles C4'-P-C4' energy: -32.540
flat angles P-C4'-P energy: -18.220
tors. eta vs tors. theta energy: -37.700
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -496.708377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.708377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.108043 (E_RNA)
where:
Base-Base interactions energy: -362.693
where: short stacking energy: -135.899
Base-Backbone interact. energy: -0.117
local terms energy: -134.298183
where:
bonds (distance) C4'-P energy: -22.074
bonds (distance) P-C4' energy: -30.617
flat angles C4'-P-C4' energy: -27.296
flat angles P-C4'-P energy: -19.375
tors. eta vs tors. theta energy: -34.937
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: 6
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -469.420912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.420912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.307306 (E_RNA)
where:
Base-Base interactions energy: -353.357
where: short stacking energy: -128.625
Base-Backbone interact. energy: 4.570
local terms energy: -121.520623
where:
bonds (distance) C4'-P energy: -24.662
bonds (distance) P-C4' energy: -20.759
flat angles C4'-P-C4' energy: -28.939
flat angles P-C4'-P energy: -16.033
tors. eta vs tors. theta energy: -31.127
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: 10, replica: 2
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -459.134604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.134604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.278297 (E_RNA)
where:
Base-Base interactions energy: -348.930
where: short stacking energy: -126.671
Base-Backbone interact. energy: -0.585
local terms energy: -112.340309
where:
bonds (distance) C4'-P energy: -14.804
bonds (distance) P-C4' energy: -27.026
flat angles C4'-P-C4' energy: -13.761
flat angles P-C4'-P energy: -19.015
tors. eta vs tors. theta energy: -37.735
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -581.630784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.630784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.957584 (E_RNA)
where:
Base-Base interactions energy: -421.916
where: short stacking energy: -166.517
Base-Backbone interact. energy: -0.005
local terms energy: -160.036613
where:
bonds (distance) C4'-P energy: -25.658
bonds (distance) P-C4' energy: -24.422
flat angles C4'-P-C4' energy: -33.482
flat angles P-C4'-P energy: -29.232
tors. eta vs tors. theta energy: -47.242
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: 7
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -582.725076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.725076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.990616 (E_RNA)
where:
Base-Base interactions energy: -423.192
where: short stacking energy: -169.607
Base-Backbone interact. energy: -0.090
local terms energy: -159.708513
where:
bonds (distance) C4'-P energy: -28.221
bonds (distance) P-C4' energy: -30.867
flat angles C4'-P-C4' energy: -28.835
flat angles P-C4'-P energy: -23.987
tors. eta vs tors. theta energy: -47.799
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: 8
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -576.219300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.219300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.440142 (E_RNA)
where:
Base-Base interactions energy: -415.724
where: short stacking energy: -162.532
Base-Backbone interact. energy: -0.000
local terms energy: -160.715565
where:
bonds (distance) C4'-P energy: -27.934
bonds (distance) P-C4' energy: -31.456
flat angles C4'-P-C4' energy: -28.728
flat angles P-C4'-P energy: -22.435
tors. eta vs tors. theta energy: -50.163
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -563.263437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.263437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.729916 (E_RNA)
where:
Base-Base interactions energy: -416.641
where: short stacking energy: -159.045
Base-Backbone interact. energy: -0.041
local terms energy: -147.047306
where:
bonds (distance) C4'-P energy: -28.560
bonds (distance) P-C4' energy: -20.715
flat angles C4'-P-C4' energy: -29.292
flat angles P-C4'-P energy: -20.426
tors. eta vs tors. theta energy: -48.055
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -557.280324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.280324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.515728 (E_RNA)
where:
Base-Base interactions energy: -400.432
where: short stacking energy: -152.726
Base-Backbone interact. energy: -0.173
local terms energy: -156.910709
where:
bonds (distance) C4'-P energy: -28.055
bonds (distance) P-C4' energy: -29.255
flat angles C4'-P-C4' energy: -30.232
flat angles P-C4'-P energy: -20.712
tors. eta vs tors. theta energy: -48.656
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -515.672722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.672722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.568112 (E_RNA)
where:
Base-Base interactions energy: -372.850
where: short stacking energy: -146.054
Base-Backbone interact. energy: -0.697
local terms energy: -143.021098
where:
bonds (distance) C4'-P energy: -23.139
bonds (distance) P-C4' energy: -29.517
flat angles C4'-P-C4' energy: -29.382
flat angles P-C4'-P energy: -24.860
tors. eta vs tors. theta energy: -36.123
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: 7, replica: 9
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -503.136232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.136232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.616954 (E_RNA)
where:
Base-Base interactions energy: -373.352
where: short stacking energy: -147.014
Base-Backbone interact. energy: -0.796
local terms energy: -129.468648
where:
bonds (distance) C4'-P energy: -23.555
bonds (distance) P-C4' energy: -18.683
flat angles C4'-P-C4' energy: -29.170
flat angles P-C4'-P energy: -16.773
tors. eta vs tors. theta energy: -41.287
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: 8, replica: 6
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -478.345644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.345644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.350411 (E_RNA)
where:
Base-Base interactions energy: -356.170
where: short stacking energy: -138.061
Base-Backbone interact. energy: 1.521
local terms energy: -126.701184
where:
bonds (distance) C4'-P energy: -24.153
bonds (distance) P-C4' energy: -31.456
flat angles C4'-P-C4' energy: -22.311
flat angles P-C4'-P energy: -14.786
tors. eta vs tors. theta energy: -33.995
Dist. restrs. and SS energy: 3.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -488.230895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.230895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.404598 (E_RNA)
where:
Base-Base interactions energy: -353.822
where: short stacking energy: -133.343
Base-Backbone interact. energy: 0.598
local terms energy: -136.180302
where:
bonds (distance) C4'-P energy: -32.929
bonds (distance) P-C4' energy: -22.563
flat angles C4'-P-C4' energy: -23.478
flat angles P-C4'-P energy: -18.297
tors. eta vs tors. theta energy: -38.913
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: 10, replica: 2
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -469.691450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.691450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.418799 (E_RNA)
where:
Base-Base interactions energy: -341.332
where: short stacking energy: -124.204
Base-Backbone interact. energy: 0.827
local terms energy: -129.913588
where:
bonds (distance) C4'-P energy: -23.237
bonds (distance) P-C4' energy: -24.711
flat angles C4'-P-C4' energy: -30.690
flat angles P-C4'-P energy: -18.745
tors. eta vs tors. theta energy: -32.530
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: 1, replica: 3
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -575.817705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.817705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.014797 (E_RNA)
where:
Base-Base interactions energy: -412.754
where: short stacking energy: -166.258
Base-Backbone interact. energy: -0.003
local terms energy: -163.258566
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -32.813
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -22.681
tors. eta vs tors. theta energy: -48.417
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -582.800210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.800210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.862857 (E_RNA)
where:
Base-Base interactions energy: -419.462
where: short stacking energy: -166.769
Base-Backbone interact. energy: -0.001
local terms energy: -163.399649
where:
bonds (distance) C4'-P energy: -28.711
bonds (distance) P-C4' energy: -29.711
flat angles C4'-P-C4' energy: -34.504
flat angles P-C4'-P energy: -23.239
tors. eta vs tors. theta energy: -47.235
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: 3, replica: 8
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -575.357239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.357239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.494070 (E_RNA)
where:
Base-Base interactions energy: -415.269
where: short stacking energy: -160.535
Base-Backbone interact. energy: -0.001
local terms energy: -160.224898
where:
bonds (distance) C4'-P energy: -35.068
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -24.023
tors. eta vs tors. theta energy: -48.704
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -570.043932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.043932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.259840 (E_RNA)
where:
Base-Base interactions energy: -414.219
where: short stacking energy: -166.562
Base-Backbone interact. energy: -0.413
local terms energy: -155.627593
where:
bonds (distance) C4'-P energy: -26.077
bonds (distance) P-C4' energy: -25.925
flat angles C4'-P-C4' energy: -28.863
flat angles P-C4'-P energy: -26.977
tors. eta vs tors. theta energy: -47.786
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -547.758157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.758157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.052664 (E_RNA)
where:
Base-Base interactions energy: -396.973
where: short stacking energy: -150.598
Base-Backbone interact. energy: -0.287
local terms energy: -150.793034
where:
bonds (distance) C4'-P energy: -28.498
bonds (distance) P-C4' energy: -25.875
flat angles C4'-P-C4' energy: -28.016
flat angles P-C4'-P energy: -22.926
tors. eta vs tors. theta energy: -45.479
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -503.971329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.971329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.596063 (E_RNA)
where:
Base-Base interactions energy: -373.702
where: short stacking energy: -138.200
Base-Backbone interact. energy: 0.989
local terms energy: -131.882524
where:
bonds (distance) C4'-P energy: -22.037
bonds (distance) P-C4' energy: -22.814
flat angles C4'-P-C4' energy: -28.471
flat angles P-C4'-P energy: -22.178
tors. eta vs tors. theta energy: -36.382
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -508.801362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.801362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.395491 (E_RNA)
where:
Base-Base interactions energy: -378.825
where: short stacking energy: -144.823
Base-Backbone interact. energy: 0.386
local terms energy: -130.956990
where:
bonds (distance) C4'-P energy: -22.381
bonds (distance) P-C4' energy: -23.344
flat angles C4'-P-C4' energy: -26.685
flat angles P-C4'-P energy: -22.828
tors. eta vs tors. theta energy: -35.719
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -484.873596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.873596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.472848 (E_RNA)
where:
Base-Base interactions energy: -359.061
where: short stacking energy: -131.632
Base-Backbone interact. energy: 2.038
local terms energy: -129.449201
where:
bonds (distance) C4'-P energy: -24.977
bonds (distance) P-C4' energy: -27.252
flat angles C4'-P-C4' energy: -29.284
flat angles P-C4'-P energy: -14.572
tors. eta vs tors. theta energy: -33.364
Dist. restrs. and SS energy: 1.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -491.252607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.252607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.856401 (E_RNA)
where:
Base-Base interactions energy: -367.507
where: short stacking energy: -145.245
Base-Backbone interact. energy: -0.692
local terms energy: -123.656664
where:
bonds (distance) C4'-P energy: -20.269
bonds (distance) P-C4' energy: -26.652
flat angles C4'-P-C4' energy: -20.951
flat angles P-C4'-P energy: -17.844
tors. eta vs tors. theta energy: -37.940
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: 10, replica: 2
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -452.441818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.441818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.139625 (E_RNA)
where:
Base-Base interactions energy: -318.459
where: short stacking energy: -115.729
Base-Backbone interact. energy: -0.629
local terms energy: -136.532911
where:
bonds (distance) C4'-P energy: -26.246
bonds (distance) P-C4' energy: -29.810
flat angles C4'-P-C4' energy: -25.139
flat angles P-C4'-P energy: -22.526
tors. eta vs tors. theta energy: -32.811
Dist. restrs. and SS energy: 2.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -595.762021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.762021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.961918 (E_RNA)
where:
Base-Base interactions energy: -432.218
where: short stacking energy: -172.401
Base-Backbone interact. energy: -0.019
local terms energy: -163.724764
where:
bonds (distance) C4'-P energy: -30.614
bonds (distance) P-C4' energy: -28.546
flat angles C4'-P-C4' energy: -30.397
flat angles P-C4'-P energy: -25.639
tors. eta vs tors. theta energy: -48.529
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -590.032361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.032361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.390728 (E_RNA)
where:
Base-Base interactions energy: -424.319
where: short stacking energy: -166.109
Base-Backbone interact. energy: -0.042
local terms energy: -166.029338
where:
bonds (distance) C4'-P energy: -28.259
bonds (distance) P-C4' energy: -28.561
flat angles C4'-P-C4' energy: -35.667
flat angles P-C4'-P energy: -24.606
tors. eta vs tors. theta energy: -48.936
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: 7
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -581.405466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.405466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.481533 (E_RNA)
where:
Base-Base interactions energy: -417.875
where: short stacking energy: -166.734
Base-Backbone interact. energy: -0.014
local terms energy: -163.663785
where:
bonds (distance) C4'-P energy: -24.702
bonds (distance) P-C4' energy: -28.916
flat angles C4'-P-C4' energy: -34.651
flat angles P-C4'-P energy: -25.199
tors. eta vs tors. theta energy: -50.195
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -560.112285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.112285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.136809 (E_RNA)
where:
Base-Base interactions energy: -411.549
where: short stacking energy: -155.419
Base-Backbone interact. energy: -0.015
local terms energy: -148.573144
where:
bonds (distance) C4'-P energy: -28.044
bonds (distance) P-C4' energy: -22.006
flat angles C4'-P-C4' energy: -31.115
flat angles P-C4'-P energy: -17.795
tors. eta vs tors. theta energy: -49.613
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -549.792536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.792536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.132786 (E_RNA)
where:
Base-Base interactions energy: -404.684
where: short stacking energy: -157.927
Base-Backbone interact. energy: -0.041
local terms energy: -145.408608
where:
bonds (distance) C4'-P energy: -18.345
bonds (distance) P-C4' energy: -30.919
flat angles C4'-P-C4' energy: -29.334
flat angles P-C4'-P energy: -21.134
tors. eta vs tors. theta energy: -45.677
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: 5
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -510.089891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.089891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.244130 (E_RNA)
where:
Base-Base interactions energy: -375.690
where: short stacking energy: -144.749
Base-Backbone interact. energy: -0.709
local terms energy: -133.844676
where:
bonds (distance) C4'-P energy: -26.510
bonds (distance) P-C4' energy: -29.413
flat angles C4'-P-C4' energy: -26.267
flat angles P-C4'-P energy: -19.249
tors. eta vs tors. theta energy: -32.405
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: 7, replica: 9
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -508.698759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.698759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.216077 (E_RNA)
where:
Base-Base interactions energy: -378.938
where: short stacking energy: -140.847
Base-Backbone interact. energy: -0.260
local terms energy: -130.018858
where:
bonds (distance) C4'-P energy: -17.953
bonds (distance) P-C4' energy: -30.435
flat angles C4'-P-C4' energy: -27.450
flat angles P-C4'-P energy: -20.047
tors. eta vs tors. theta energy: -34.133
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -494.110824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.110824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.374195 (E_RNA)
where:
Base-Base interactions energy: -367.714
where: short stacking energy: -131.717
Base-Backbone interact. energy: 2.407
local terms energy: -129.067638
where:
bonds (distance) C4'-P energy: -18.610
bonds (distance) P-C4' energy: -28.920
flat angles C4'-P-C4' energy: -28.920
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -32.266
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -478.788738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.788738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.228414 (E_RNA)
where:
Base-Base interactions energy: -354.502
where: short stacking energy: -135.379
Base-Backbone interact. energy: 0.478
local terms energy: -128.204288
where:
bonds (distance) C4'-P energy: -18.788
bonds (distance) P-C4' energy: -29.356
flat angles C4'-P-C4' energy: -25.364
flat angles P-C4'-P energy: -17.974
tors. eta vs tors. theta energy: -36.722
Dist. restrs. and SS energy: 3.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -462.985265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.985265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.058381 (E_RNA)
where:
Base-Base interactions energy: -334.159
where: short stacking energy: -122.335
Base-Backbone interact. energy: 0.890
local terms energy: -131.075456
where:
bonds (distance) C4'-P energy: -24.798
bonds (distance) P-C4' energy: -28.302
flat angles C4'-P-C4' energy: -30.181
flat angles P-C4'-P energy: -15.656
tors. eta vs tors. theta energy: -32.139
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -580.511570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.511570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.552440 (E_RNA)
where:
Base-Base interactions energy: -426.948
where: short stacking energy: -163.953
Base-Backbone interact. energy: -0.063
local terms energy: -153.541075
where:
bonds (distance) C4'-P energy: -23.422
bonds (distance) P-C4' energy: -25.560
flat angles C4'-P-C4' energy: -31.585
flat angles P-C4'-P energy: -24.205
tors. eta vs tors. theta energy: -48.769
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: 2, replica: 8
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -586.118623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.118623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.196512 (E_RNA)
where:
Base-Base interactions energy: -422.338
where: short stacking energy: -168.916
Base-Backbone interact. energy: -0.002
local terms energy: -163.856324
where:
bonds (distance) C4'-P energy: -24.935
bonds (distance) P-C4' energy: -33.336
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -24.401
tors. eta vs tors. theta energy: -49.256
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: 4
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -580.627171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.627171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.959351 (E_RNA)
where:
Base-Base interactions energy: -420.176
where: short stacking energy: -170.237
Base-Backbone interact. energy: -0.004
local terms energy: -160.779135
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -30.023
flat angles C4'-P-C4' energy: -33.849
flat angles P-C4'-P energy: -19.325
tors. eta vs tors. theta energy: -50.006
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: 7
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -562.336461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.336461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.784407 (E_RNA)
where:
Base-Base interactions energy: -413.380
where: short stacking energy: -163.756
Base-Backbone interact. energy: 1.237
local terms energy: -150.641302
where:
bonds (distance) C4'-P energy: -26.996
bonds (distance) P-C4' energy: -25.839
flat angles C4'-P-C4' energy: -32.802
flat angles P-C4'-P energy: -18.371
tors. eta vs tors. theta energy: -46.634
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: 1
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -556.778971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.778971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.888012 (E_RNA)
where:
Base-Base interactions energy: -412.511
where: short stacking energy: -164.802
Base-Backbone interact. energy: -0.004
local terms energy: -144.373355
where:
bonds (distance) C4'-P energy: -20.846
bonds (distance) P-C4' energy: -19.343
flat angles C4'-P-C4' energy: -31.892
flat angles P-C4'-P energy: -23.932
tors. eta vs tors. theta energy: -48.361
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -512.640387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.640387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.794058 (E_RNA)
where:
Base-Base interactions energy: -383.111
where: short stacking energy: -143.061
Base-Backbone interact. energy: 1.664
local terms energy: -132.346922
where:
bonds (distance) C4'-P energy: -20.202
bonds (distance) P-C4' energy: -28.133
flat angles C4'-P-C4' energy: -27.086
flat angles P-C4'-P energy: -21.264
tors. eta vs tors. theta energy: -35.663
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -504.744019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.744019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.579329 (E_RNA)
where:
Base-Base interactions energy: -375.512
where: short stacking energy: -140.654
Base-Backbone interact. energy: 4.423
local terms energy: -134.730150
where:
bonds (distance) C4'-P energy: -27.427
bonds (distance) P-C4' energy: -24.973
flat angles C4'-P-C4' energy: -27.176
flat angles P-C4'-P energy: -18.508
tors. eta vs tors. theta energy: -36.647
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -499.069222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.069222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.766392 (E_RNA)
where:
Base-Base interactions energy: -369.425
where: short stacking energy: -140.324
Base-Backbone interact. energy: 3.094
local terms energy: -133.435511
where:
bonds (distance) C4'-P energy: -19.259
bonds (distance) P-C4' energy: -22.736
flat angles C4'-P-C4' energy: -29.029
flat angles P-C4'-P energy: -22.658
tors. eta vs tors. theta energy: -39.754
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: 9, replica: 6
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -471.651617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.651617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.902140 (E_RNA)
where:
Base-Base interactions energy: -361.040
where: short stacking energy: -130.456
Base-Backbone interact. energy: 1.115
local terms energy: -112.977257
where:
bonds (distance) C4'-P energy: -18.090
bonds (distance) P-C4' energy: -20.118
flat angles C4'-P-C4' energy: -28.344
flat angles P-C4'-P energy: -10.345
tors. eta vs tors. theta energy: -36.080
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -460.130599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.130599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.778807 (E_RNA)
where:
Base-Base interactions energy: -330.360
where: short stacking energy: -126.282
Base-Backbone interact. energy: 5.275
local terms energy: -142.693830
where:
bonds (distance) C4'-P energy: -26.342
bonds (distance) P-C4' energy: -22.948
flat angles C4'-P-C4' energy: -31.907
flat angles P-C4'-P energy: -21.418
tors. eta vs tors. theta energy: -40.078
Dist. restrs. and SS energy: 7.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -585.778002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.778002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.205121 (E_RNA)
where:
Base-Base interactions energy: -417.607
where: short stacking energy: -164.930
Base-Backbone interact. energy: -0.062
local terms energy: -168.535820
where:
bonds (distance) C4'-P energy: -27.020
bonds (distance) P-C4' energy: -28.468
flat angles C4'-P-C4' energy: -36.417
flat angles P-C4'-P energy: -26.732
tors. eta vs tors. theta energy: -49.899
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -585.898142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.898142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.629328 (E_RNA)
where:
Base-Base interactions energy: -422.730
where: short stacking energy: -165.008
Base-Backbone interact. energy: -0.043
local terms energy: -163.856112
where:
bonds (distance) C4'-P energy: -25.894
bonds (distance) P-C4' energy: -32.884
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -25.567
tors. eta vs tors. theta energy: -49.373
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -568.675608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.675608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.026044 (E_RNA)
where:
Base-Base interactions energy: -408.675
where: short stacking energy: -164.533
Base-Backbone interact. energy: -0.004
local terms energy: -160.347274
where:
bonds (distance) C4'-P energy: -26.760
bonds (distance) P-C4' energy: -25.152
flat angles C4'-P-C4' energy: -33.560
flat angles P-C4'-P energy: -24.664
tors. eta vs tors. theta energy: -50.211
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: 1
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -564.038453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.038453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.494133 (E_RNA)
where:
Base-Base interactions energy: -412.536
where: short stacking energy: -164.480
Base-Backbone interact. energy: -0.259
local terms energy: -151.699079
where:
bonds (distance) C4'-P energy: -27.849
bonds (distance) P-C4' energy: -28.012
flat angles C4'-P-C4' energy: -25.927
flat angles P-C4'-P energy: -23.902
tors. eta vs tors. theta energy: -46.009
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: 7
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -555.353956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.353956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.136014 (E_RNA)
where:
Base-Base interactions energy: -405.056
where: short stacking energy: -161.727
Base-Backbone interact. energy: -0.222
local terms energy: -151.160008
where:
bonds (distance) C4'-P energy: -21.852
bonds (distance) P-C4' energy: -28.061
flat angles C4'-P-C4' energy: -30.901
flat angles P-C4'-P energy: -24.299
tors. eta vs tors. theta energy: -46.047
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -506.508954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.508954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.818281 (E_RNA)
where:
Base-Base interactions energy: -362.669
where: short stacking energy: -133.602
Base-Backbone interact. energy: 3.126
local terms energy: -147.275229
where:
bonds (distance) C4'-P energy: -31.500
bonds (distance) P-C4' energy: -29.249
flat angles C4'-P-C4' energy: -29.998
flat angles P-C4'-P energy: -19.580
tors. eta vs tors. theta energy: -36.949
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: 7, replica: 5
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -492.497129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.497129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.623338 (E_RNA)
where:
Base-Base interactions energy: -366.719
where: short stacking energy: -141.778
Base-Backbone interact. energy: -0.318
local terms energy: -128.586601
where:
bonds (distance) C4'-P energy: -18.642
bonds (distance) P-C4' energy: -24.546
flat angles C4'-P-C4' energy: -26.394
flat angles P-C4'-P energy: -20.978
tors. eta vs tors. theta energy: -38.026
Dist. restrs. and SS energy: 3.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -503.678862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.678862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.903068 (E_RNA)
where:
Base-Base interactions energy: -367.667
where: short stacking energy: -137.172
Base-Backbone interact. energy: 1.879
local terms energy: -139.115033
where:
bonds (distance) C4'-P energy: -26.668
bonds (distance) P-C4' energy: -22.257
flat angles C4'-P-C4' energy: -33.561
flat angles P-C4'-P energy: -17.785
tors. eta vs tors. theta energy: -38.845
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -488.251909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.251909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.633937 (E_RNA)
where:
Base-Base interactions energy: -369.526
where: short stacking energy: -136.367
Base-Backbone interact. energy: 3.532
local terms energy: -122.640612
where:
bonds (distance) C4'-P energy: -20.347
bonds (distance) P-C4' energy: -25.110
flat angles C4'-P-C4' energy: -25.551
flat angles P-C4'-P energy: -18.908
tors. eta vs tors. theta energy: -32.725
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -454.919227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.919227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.332817 (E_RNA)
where:
Base-Base interactions energy: -337.331
where: short stacking energy: -116.501
Base-Backbone interact. energy: -0.365
local terms energy: -119.637438
where:
bonds (distance) C4'-P energy: -22.153
bonds (distance) P-C4' energy: -24.068
flat angles C4'-P-C4' energy: -26.722
flat angles P-C4'-P energy: -16.482
tors. eta vs tors. theta energy: -30.212
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -589.823356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.823356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.014340 (E_RNA)
where:
Base-Base interactions energy: -422.603
where: short stacking energy: -173.680
Base-Backbone interact. energy: -0.140
local terms energy: -167.270649
where:
bonds (distance) C4'-P energy: -25.690
bonds (distance) P-C4' energy: -33.319
flat angles C4'-P-C4' energy: -33.866
flat angles P-C4'-P energy: -22.852
tors. eta vs tors. theta energy: -51.543
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: 8
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -574.727868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.727868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.773639 (E_RNA)
where:
Base-Base interactions energy: -412.038
where: short stacking energy: -157.326
Base-Backbone interact. energy: -0.001
local terms energy: -163.734763
where:
bonds (distance) C4'-P energy: -26.430
bonds (distance) P-C4' energy: -30.922
flat angles C4'-P-C4' energy: -29.949
flat angles P-C4'-P energy: -26.324
tors. eta vs tors. theta energy: -50.109
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: 3, replica: 1
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -573.318272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.318272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.669783 (E_RNA)
where:
Base-Base interactions energy: -418.231
where: short stacking energy: -166.445
Base-Backbone interact. energy: -0.239
local terms energy: -155.199646
where:
bonds (distance) C4'-P energy: -26.713
bonds (distance) P-C4' energy: -30.449
flat angles C4'-P-C4' energy: -28.112
flat angles P-C4'-P energy: -21.918
tors. eta vs tors. theta energy: -48.008
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: 416
Temperature: 1.050000
Total energy: -564.817343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.817343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.971705 (E_RNA)
where:
Base-Base interactions energy: -405.641
where: short stacking energy: -165.402
Base-Backbone interact. energy: -0.164
local terms energy: -159.166362
where:
bonds (distance) C4'-P energy: -26.018
bonds (distance) P-C4' energy: -25.222
flat angles C4'-P-C4' energy: -33.066
flat angles P-C4'-P energy: -23.168
tors. eta vs tors. theta energy: -51.692
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: 5, replica: 7
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -552.372994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.372994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.296915 (E_RNA)
where:
Base-Base interactions energy: -402.884
where: short stacking energy: -158.835
Base-Backbone interact. energy: -0.250
local terms energy: -150.163728
where:
bonds (distance) C4'-P energy: -28.614
bonds (distance) P-C4' energy: -20.879
flat angles C4'-P-C4' energy: -28.516
flat angles P-C4'-P energy: -23.911
tors. eta vs tors. theta energy: -48.244
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -514.762658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.762658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.160006 (E_RNA)
where:
Base-Base interactions energy: -389.916
where: short stacking energy: -144.890
Base-Backbone interact. energy: 0.255
local terms energy: -125.499254
where:
bonds (distance) C4'-P energy: -19.555
bonds (distance) P-C4' energy: -22.957
flat angles C4'-P-C4' energy: -28.409
flat angles P-C4'-P energy: -19.555
tors. eta vs tors. theta energy: -35.024
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -506.791079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.791079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.398772 (E_RNA)
where:
Base-Base interactions energy: -379.046
where: short stacking energy: -147.827
Base-Backbone interact. energy: -0.535
local terms energy: -131.817234
where:
bonds (distance) C4'-P energy: -27.761
bonds (distance) P-C4' energy: -21.186
flat angles C4'-P-C4' energy: -30.365
flat angles P-C4'-P energy: -16.959
tors. eta vs tors. theta energy: -35.546
Dist. restrs. and SS energy: 4.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -484.934425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.934425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.924992 (E_RNA)
where:
Base-Base interactions energy: -361.021
where: short stacking energy: -137.355
Base-Backbone interact. energy: 4.344
local terms energy: -129.247347
where:
bonds (distance) C4'-P energy: -17.271
bonds (distance) P-C4' energy: -30.554
flat angles C4'-P-C4' energy: -28.043
flat angles P-C4'-P energy: -16.189
tors. eta vs tors. theta energy: -37.190
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -485.775115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.775115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.319045 (E_RNA)
where:
Base-Base interactions energy: -364.845
where: short stacking energy: -140.848
Base-Backbone interact. energy: 0.884
local terms energy: -122.357891
where:
bonds (distance) C4'-P energy: -21.432
bonds (distance) P-C4' energy: -15.084
flat angles C4'-P-C4' energy: -29.551
flat angles P-C4'-P energy: -18.832
tors. eta vs tors. theta energy: -37.458
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -439.451524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.451524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.211051 (E_RNA)
where:
Base-Base interactions energy: -329.425
where: short stacking energy: -119.275
Base-Backbone interact. energy: -0.109
local terms energy: -115.231215
where:
bonds (distance) C4'-P energy: -16.999
bonds (distance) P-C4' energy: -27.368
flat angles C4'-P-C4' energy: -25.441
flat angles P-C4'-P energy: -12.399
tors. eta vs tors. theta energy: -33.025
Dist. restrs. and SS energy: 4.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -576.055175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.055175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.164673 (E_RNA)
where:
Base-Base interactions energy: -416.316
where: short stacking energy: -166.035
Base-Backbone interact. energy: -0.001
local terms energy: -159.847890
where:
bonds (distance) C4'-P energy: -24.038
bonds (distance) P-C4' energy: -26.898
flat angles C4'-P-C4' energy: -32.197
flat angles P-C4'-P energy: -28.289
tors. eta vs tors. theta energy: -48.427
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -576.104531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.104531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.220959 (E_RNA)
where:
Base-Base interactions energy: -421.136
where: short stacking energy: -166.310
Base-Backbone interact. energy: -0.001
local terms energy: -156.135271
where:
bonds (distance) C4'-P energy: -18.746
bonds (distance) P-C4' energy: -28.559
flat angles C4'-P-C4' energy: -31.692
flat angles P-C4'-P energy: -27.478
tors. eta vs tors. theta energy: -49.660
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -576.161916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.161916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.308364 (E_RNA)
where:
Base-Base interactions energy: -422.813
where: short stacking energy: -169.254
Base-Backbone interact. energy: -0.113
local terms energy: -153.382002
where:
bonds (distance) C4'-P energy: -27.287
bonds (distance) P-C4' energy: -26.785
flat angles C4'-P-C4' energy: -30.844
flat angles P-C4'-P energy: -17.868
tors. eta vs tors. theta energy: -50.598
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: 417
Temperature: 1.050000
Total energy: -567.495703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.495703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.771083 (E_RNA)
where:
Base-Base interactions energy: -418.422
where: short stacking energy: -166.198
Base-Backbone interact. energy: -0.020
local terms energy: -149.329282
where:
bonds (distance) C4'-P energy: -24.532
bonds (distance) P-C4' energy: -23.417
flat angles C4'-P-C4' energy: -27.292
flat angles P-C4'-P energy: -23.455
tors. eta vs tors. theta energy: -50.633
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -554.734808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.734808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.814627 (E_RNA)
where:
Base-Base interactions energy: -407.224
where: short stacking energy: -159.724
Base-Backbone interact. energy: -0.019
local terms energy: -147.572074
where:
bonds (distance) C4'-P energy: -22.479
bonds (distance) P-C4' energy: -26.553
flat angles C4'-P-C4' energy: -28.374
flat angles P-C4'-P energy: -20.304
tors. eta vs tors. theta energy: -49.863
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: 6, replica: 10
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -514.567452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.567452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.623802 (E_RNA)
where:
Base-Base interactions energy: -368.820
where: short stacking energy: -146.088
Base-Backbone interact. energy: -0.402
local terms energy: -147.401443
where:
bonds (distance) C4'-P energy: -22.107
bonds (distance) P-C4' energy: -31.607
flat angles C4'-P-C4' energy: -30.426
flat angles P-C4'-P energy: -20.512
tors. eta vs tors. theta energy: -42.749
Dist. restrs. and SS energy: 2.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -504.600975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.600975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.490360 (E_RNA)
where:
Base-Base interactions energy: -376.806
where: short stacking energy: -138.760
Base-Backbone interact. energy: 2.252
local terms energy: -130.998048
where:
bonds (distance) C4'-P energy: -25.457
bonds (distance) P-C4' energy: -23.669
flat angles C4'-P-C4' energy: -26.926
flat angles P-C4'-P energy: -17.760
tors. eta vs tors. theta energy: -37.186
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -475.624106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.624106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.232534 (E_RNA)
where:
Base-Base interactions energy: -360.641
where: short stacking energy: -128.544
Base-Backbone interact. energy: 0.383
local terms energy: -115.974414
where:
bonds (distance) C4'-P energy: -11.613
bonds (distance) P-C4' energy: -25.890
flat angles C4'-P-C4' energy: -24.188
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -33.921
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -475.301201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.301201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.362972 (E_RNA)
where:
Base-Base interactions energy: -353.799
where: short stacking energy: -137.385
Base-Backbone interact. energy: 1.921
local terms energy: -126.484742
where:
bonds (distance) C4'-P energy: -24.930
bonds (distance) P-C4' energy: -23.550
flat angles C4'-P-C4' energy: -27.378
flat angles P-C4'-P energy: -14.530
tors. eta vs tors. theta energy: -36.098
Dist. restrs. and SS energy: 3.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -436.692443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.692443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.368984 (E_RNA)
where:
Base-Base interactions energy: -308.373
where: short stacking energy: -122.237
Base-Backbone interact. energy: -0.596
local terms energy: -130.399327
where:
bonds (distance) C4'-P energy: -24.099
bonds (distance) P-C4' energy: -27.216
flat angles C4'-P-C4' energy: -26.733
flat angles P-C4'-P energy: -19.727
tors. eta vs tors. theta energy: -32.624
Dist. restrs. and SS energy: 2.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -584.091960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.091960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.130916 (E_RNA)
where:
Base-Base interactions energy: -420.597
where: short stacking energy: -163.858
Base-Backbone interact. energy: -0.055
local terms energy: -163.478166
where:
bonds (distance) C4'-P energy: -25.542
bonds (distance) P-C4' energy: -31.480
flat angles C4'-P-C4' energy: -29.743
flat angles P-C4'-P energy: -26.271
tors. eta vs tors. theta energy: -50.442
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: 2, replica: 3
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -578.563989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.563989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.630590 (E_RNA)
where:
Base-Base interactions energy: -414.540
where: short stacking energy: -162.805
Base-Backbone interact. energy: -0.211
local terms energy: -163.879813
where:
bonds (distance) C4'-P energy: -32.421
bonds (distance) P-C4' energy: -30.106
flat angles C4'-P-C4' energy: -27.165
flat angles P-C4'-P energy: -25.588
tors. eta vs tors. theta energy: -48.600
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -569.814409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.814409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.163167 (E_RNA)
where:
Base-Base interactions energy: -409.152
where: short stacking energy: -163.159
Base-Backbone interact. energy: -0.084
local terms energy: -161.284416
where:
bonds (distance) C4'-P energy: -25.911
bonds (distance) P-C4' energy: -33.543
flat angles C4'-P-C4' energy: -32.016
flat angles P-C4'-P energy: -22.279
tors. eta vs tors. theta energy: -47.535
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -562.847422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.847422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.196258 (E_RNA)
where:
Base-Base interactions energy: -410.068
where: short stacking energy: -164.939
Base-Backbone interact. energy: -0.001
local terms energy: -153.127598
where:
bonds (distance) C4'-P energy: -24.632
bonds (distance) P-C4' energy: -21.227
flat angles C4'-P-C4' energy: -33.292
flat angles P-C4'-P energy: -27.341
tors. eta vs tors. theta energy: -46.636
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -514.925338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.925338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.986280 (E_RNA)
where:
Base-Base interactions energy: -374.943
where: short stacking energy: -148.615
Base-Backbone interact. energy: -0.955
local terms energy: -142.087858
where:
bonds (distance) C4'-P energy: -19.446
bonds (distance) P-C4' energy: -30.131
flat angles C4'-P-C4' energy: -26.845
flat angles P-C4'-P energy: -21.061
tors. eta vs tors. theta energy: -44.606
Dist. restrs. and SS energy: 3.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -560.683871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.683871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.839546 (E_RNA)
where:
Base-Base interactions energy: -408.709
where: short stacking energy: -163.314
Base-Backbone interact. energy: -0.002
local terms energy: -152.335387
where:
bonds (distance) C4'-P energy: -27.087
bonds (distance) P-C4' energy: -23.919
flat angles C4'-P-C4' energy: -31.752
flat angles P-C4'-P energy: -21.362
tors. eta vs tors. theta energy: -48.215
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -499.760294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.760294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.468613 (E_RNA)
where:
Base-Base interactions energy: -360.466
where: short stacking energy: -129.378
Base-Backbone interact. energy: -0.701
local terms energy: -139.301045
where:
bonds (distance) C4'-P energy: -28.851
bonds (distance) P-C4' energy: -27.142
flat angles C4'-P-C4' energy: -28.103
flat angles P-C4'-P energy: -20.482
tors. eta vs tors. theta energy: -34.722
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -483.183508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.183508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.133611 (E_RNA)
where:
Base-Base interactions energy: -365.621
where: short stacking energy: -141.373
Base-Backbone interact. energy: 2.347
local terms energy: -121.327077
where:
bonds (distance) C4'-P energy: -16.440
bonds (distance) P-C4' energy: -25.497
flat angles C4'-P-C4' energy: -23.886
flat angles P-C4'-P energy: -18.326
tors. eta vs tors. theta energy: -37.177
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -485.989116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.989116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.995175 (E_RNA)
where:
Base-Base interactions energy: -365.128
where: short stacking energy: -139.866
Base-Backbone interact. energy: -0.587
local terms energy: -121.280867
where:
bonds (distance) C4'-P energy: -17.921
bonds (distance) P-C4' energy: -25.981
flat angles C4'-P-C4' energy: -27.068
flat angles P-C4'-P energy: -18.556
tors. eta vs tors. theta energy: -31.754
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: 10, replica: 2
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -432.428656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.428656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.840196 (E_RNA)
where:
Base-Base interactions energy: -328.217
where: short stacking energy: -128.816
Base-Backbone interact. energy: 1.635
local terms energy: -114.257716
where:
bonds (distance) C4'-P energy: -18.497
bonds (distance) P-C4' energy: -21.002
flat angles C4'-P-C4' energy: -23.749
flat angles P-C4'-P energy: -16.334
tors. eta vs tors. theta energy: -34.676
Dist. restrs. and SS energy: 8.412 (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: 8
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -582.177232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.177232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.198953 (E_RNA)
where:
Base-Base interactions energy: -416.357
where: short stacking energy: -158.154
Base-Backbone interact. energy: -0.039
local terms energy: -165.803248
where:
bonds (distance) C4'-P energy: -30.193
bonds (distance) P-C4' energy: -28.560
flat angles C4'-P-C4' energy: -33.717
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -49.200
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -575.826168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.826168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.141227 (E_RNA)
where:
Base-Base interactions energy: -423.964
where: short stacking energy: -165.377
Base-Backbone interact. energy: -0.003
local terms energy: -152.174700
where:
bonds (distance) C4'-P energy: -29.997
bonds (distance) P-C4' energy: -19.143
flat angles C4'-P-C4' energy: -31.734
flat angles P-C4'-P energy: -24.267
tors. eta vs tors. theta energy: -47.034
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: 3, replica: 3
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -584.511379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.511379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.682957 (E_RNA)
where:
Base-Base interactions energy: -415.768
where: short stacking energy: -170.485
Base-Backbone interact. energy: -0.042
local terms energy: -168.872442
where:
bonds (distance) C4'-P energy: -30.230
bonds (distance) P-C4' energy: -29.137
flat angles C4'-P-C4' energy: -31.608
flat angles P-C4'-P energy: -27.274
tors. eta vs tors. theta energy: -50.623
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -557.599410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.599410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.278192 (E_RNA)
where:
Base-Base interactions energy: -399.032
where: short stacking energy: -152.385
Base-Backbone interact. energy: -0.001
local terms energy: -159.244842
where:
bonds (distance) C4'-P energy: -27.421
bonds (distance) P-C4' energy: -27.389
flat angles C4'-P-C4' energy: -32.967
flat angles P-C4'-P energy: -24.443
tors. eta vs tors. theta energy: -47.025
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: 5, replica: 10
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -534.856165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.856165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.896485 (E_RNA)
where:
Base-Base interactions energy: -386.830
where: short stacking energy: -151.647
Base-Backbone interact. energy: -0.063
local terms energy: -149.003456
where:
bonds (distance) C4'-P energy: -31.305
bonds (distance) P-C4' energy: -23.383
flat angles C4'-P-C4' energy: -33.259
flat angles P-C4'-P energy: -19.717
tors. eta vs tors. theta energy: -41.340
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -552.810530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.810530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.985847 (E_RNA)
where:
Base-Base interactions energy: -407.634
where: short stacking energy: -158.740
Base-Backbone interact. energy: -0.017
local terms energy: -145.724565
where:
bonds (distance) C4'-P energy: -19.009
bonds (distance) P-C4' energy: -28.996
flat angles C4'-P-C4' energy: -28.130
flat angles P-C4'-P energy: -22.375
tors. eta vs tors. theta energy: -47.215
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -519.848909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.848909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.278155 (E_RNA)
where:
Base-Base interactions energy: -382.889
where: short stacking energy: -144.714
Base-Backbone interact. energy: 0.059
local terms energy: -137.448430
where:
bonds (distance) C4'-P energy: -21.018
bonds (distance) P-C4' energy: -26.901
flat angles C4'-P-C4' energy: -27.237
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -37.660
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -504.990053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.990053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.748659 (E_RNA)
where:
Base-Base interactions energy: -373.736
where: short stacking energy: -137.203
Base-Backbone interact. energy: -0.581
local terms energy: -131.431772
where:
bonds (distance) C4'-P energy: -26.050
bonds (distance) P-C4' energy: -19.330
flat angles C4'-P-C4' energy: -27.615
flat angles P-C4'-P energy: -22.847
tors. eta vs tors. theta energy: -35.590
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: 9, replica: 9
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -484.255425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.255425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.895436 (E_RNA)
where:
Base-Base interactions energy: -350.809
where: short stacking energy: -129.188
Base-Backbone interact. energy: -0.392
local terms energy: -133.694887
where:
bonds (distance) C4'-P energy: -15.246
bonds (distance) P-C4' energy: -31.004
flat angles C4'-P-C4' energy: -30.418
flat angles P-C4'-P energy: -22.975
tors. eta vs tors. theta energy: -34.051
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: 2
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -457.492788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.492788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.239581 (E_RNA)
where:
Base-Base interactions energy: -325.406
where: short stacking energy: -120.398
Base-Backbone interact. energy: 1.402
local terms energy: -136.606598
where:
bonds (distance) C4'-P energy: -20.355
bonds (distance) P-C4' energy: -29.983
flat angles C4'-P-C4' energy: -28.769
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -37.702
Dist. restrs. and SS energy: 2.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -584.101443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.101443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.786664 (E_RNA)
where:
Base-Base interactions energy: -419.654
where: short stacking energy: -168.740
Base-Backbone interact. energy: -0.401
local terms energy: -164.731627
where:
bonds (distance) C4'-P energy: -25.581
bonds (distance) P-C4' energy: -34.680
flat angles C4'-P-C4' energy: -31.344
flat angles P-C4'-P energy: -21.902
tors. eta vs tors. theta energy: -51.224
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -574.403015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.403015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.661000 (E_RNA)
where:
Base-Base interactions energy: -418.595
where: short stacking energy: -163.549
Base-Backbone interact. energy: -0.147
local terms energy: -155.919749
where:
bonds (distance) C4'-P energy: -28.510
bonds (distance) P-C4' energy: -27.606
flat angles C4'-P-C4' energy: -28.025
flat angles P-C4'-P energy: -22.121
tors. eta vs tors. theta energy: -49.658
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: 420
Temperature: 1.000000
Total energy: -561.815389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.815389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.266776 (E_RNA)
where:
Base-Base interactions energy: -400.266
where: short stacking energy: -157.640
Base-Backbone interact. energy: -0.294
local terms energy: -161.706532
where:
bonds (distance) C4'-P energy: -23.596
bonds (distance) P-C4' energy: -34.032
flat angles C4'-P-C4' energy: -30.696
flat angles P-C4'-P energy: -25.328
tors. eta vs tors. theta energy: -48.055
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -564.478535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.478535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.734753 (E_RNA)
where:
Base-Base interactions energy: -413.658
where: short stacking energy: -163.812
Base-Backbone interact. energy: -0.068
local terms energy: -151.008987
where:
bonds (distance) C4'-P energy: -17.504
bonds (distance) P-C4' energy: -28.948
flat angles C4'-P-C4' energy: -32.163
flat angles P-C4'-P energy: -24.437
tors. eta vs tors. theta energy: -47.957
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: 7
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -552.288824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.288824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.375410 (E_RNA)
where:
Base-Base interactions energy: -402.294
where: short stacking energy: -160.477
Base-Backbone interact. energy: 1.385
local terms energy: -151.893746
where:
bonds (distance) C4'-P energy: -23.782
bonds (distance) P-C4' energy: -30.793
flat angles C4'-P-C4' energy: -30.039
flat angles P-C4'-P energy: -20.302
tors. eta vs tors. theta energy: -46.978
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -513.985344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.985344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.646448 (E_RNA)
where:
Base-Base interactions energy: -376.424
where: short stacking energy: -144.584
Base-Backbone interact. energy: -0.037
local terms energy: -138.185536
where:
bonds (distance) C4'-P energy: -20.727
bonds (distance) P-C4' energy: -30.146
flat angles C4'-P-C4' energy: -30.725
flat angles P-C4'-P energy: -20.417
tors. eta vs tors. theta energy: -36.171
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -503.010182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.010182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.366561 (E_RNA)
where:
Base-Base interactions energy: -369.134
where: short stacking energy: -140.949
Base-Backbone interact. energy: -0.901
local terms energy: -133.332088
where:
bonds (distance) C4'-P energy: -24.762
bonds (distance) P-C4' energy: -23.244
flat angles C4'-P-C4' energy: -29.438
flat angles P-C4'-P energy: -18.958
tors. eta vs tors. theta energy: -36.930
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: 5
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -473.805234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.805234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.586956 (E_RNA)
where:
Base-Base interactions energy: -347.644
where: short stacking energy: -132.401
Base-Backbone interact. energy: 0.140
local terms energy: -129.082605
where:
bonds (distance) C4'-P energy: -29.409
bonds (distance) P-C4' energy: -22.680
flat angles C4'-P-C4' energy: -27.418
flat angles P-C4'-P energy: -15.379
tors. eta vs tors. theta energy: -34.196
Dist. restrs. and SS energy: 2.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -458.155507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.155507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.837404 (E_RNA)
where:
Base-Base interactions energy: -338.866
where: short stacking energy: -127.134
Base-Backbone interact. energy: -0.924
local terms energy: -120.047136
where:
bonds (distance) C4'-P energy: -18.752
bonds (distance) P-C4' energy: -24.841
flat angles C4'-P-C4' energy: -29.908
flat angles P-C4'-P energy: -15.303
tors. eta vs tors. theta energy: -31.243
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -456.956611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.956611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.320424 (E_RNA)
where:
Base-Base interactions energy: -349.162
where: short stacking energy: -124.288
Base-Backbone interact. energy: -1.155
local terms energy: -108.003975
where:
bonds (distance) C4'-P energy: -6.844
bonds (distance) P-C4' energy: -26.132
flat angles C4'-P-C4' energy: -22.070
flat angles P-C4'-P energy: -17.012
tors. eta vs tors. theta energy: -35.945
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: 1, replica: 4
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -587.545621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.545621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.717165 (E_RNA)
where:
Base-Base interactions energy: -421.760
where: short stacking energy: -169.652
Base-Backbone interact. energy: -0.002
local terms energy: -165.955626
where:
bonds (distance) C4'-P energy: -31.902
bonds (distance) P-C4' energy: -29.333
flat angles C4'-P-C4' energy: -31.323
flat angles P-C4'-P energy: -25.845
tors. eta vs tors. theta energy: -47.553
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: 1
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -567.606554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.606554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.725324 (E_RNA)
where:
Base-Base interactions energy: -414.747
where: short stacking energy: -163.389
Base-Backbone interact. energy: -0.003
local terms energy: -152.975442
where:
bonds (distance) C4'-P energy: -25.361
bonds (distance) P-C4' energy: -30.994
flat angles C4'-P-C4' energy: -27.988
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -46.000
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -574.427314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.427314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.744280 (E_RNA)
where:
Base-Base interactions energy: -412.610
where: short stacking energy: -157.831
Base-Backbone interact. energy: -0.001
local terms energy: -162.132987
where:
bonds (distance) C4'-P energy: -30.392
bonds (distance) P-C4' energy: -29.570
flat angles C4'-P-C4' energy: -32.932
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -46.047
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -564.080285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.080285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.270951 (E_RNA)
where:
Base-Base interactions energy: -408.196
where: short stacking energy: -160.949
Base-Backbone interact. energy: -0.002
local terms energy: -156.072797
where:
bonds (distance) C4'-P energy: -24.882
bonds (distance) P-C4' energy: -28.708
flat angles C4'-P-C4' energy: -30.362
flat angles P-C4'-P energy: -23.350
tors. eta vs tors. theta energy: -48.771
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: 421
Temperature: 1.100000
Total energy: -551.978472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.978472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.374276 (E_RNA)
where:
Base-Base interactions energy: -410.127
where: short stacking energy: -166.805
Base-Backbone interact. energy: -0.002
local terms energy: -143.830068
where:
bonds (distance) C4'-P energy: -29.225
bonds (distance) P-C4' energy: -25.246
flat angles C4'-P-C4' energy: -22.990
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -44.418
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -508.979830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.979830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.175635 (E_RNA)
where:
Base-Base interactions energy: -381.071
where: short stacking energy: -145.945
Base-Backbone interact. energy: -0.277
local terms energy: -127.826920
where:
bonds (distance) C4'-P energy: -25.191
bonds (distance) P-C4' energy: -19.834
flat angles C4'-P-C4' energy: -28.054
flat angles P-C4'-P energy: -17.573
tors. eta vs tors. theta energy: -37.175
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: 7, replica: 6
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -487.729181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.729181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.842334 (E_RNA)
where:
Base-Base interactions energy: -360.272
where: short stacking energy: -138.599
Base-Backbone interact. energy: -0.338
local terms energy: -128.231900
where:
bonds (distance) C4'-P energy: -22.766
bonds (distance) P-C4' energy: -28.065
flat angles C4'-P-C4' energy: -26.660
flat angles P-C4'-P energy: -15.823
tors. eta vs tors. theta energy: -34.919
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -476.177550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.177550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.306479 (E_RNA)
where:
Base-Base interactions energy: -354.849
where: short stacking energy: -133.326
Base-Backbone interact. energy: 0.678
local terms energy: -124.135202
where:
bonds (distance) C4'-P energy: -13.358
bonds (distance) P-C4' energy: -26.593
flat angles C4'-P-C4' energy: -27.529
flat angles P-C4'-P energy: -18.118
tors. eta vs tors. theta energy: -38.537
Dist. restrs. and SS energy: 2.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -470.513939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.513939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.860397 (E_RNA)
where:
Base-Base interactions energy: -343.443
where: short stacking energy: -128.711
Base-Backbone interact. energy: 1.973
local terms energy: -130.390430
where:
bonds (distance) C4'-P energy: -25.725
bonds (distance) P-C4' energy: -26.544
flat angles C4'-P-C4' energy: -27.899
flat angles P-C4'-P energy: -16.380
tors. eta vs tors. theta energy: -33.842
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: 10, replica: 9
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -472.983197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.983197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.116649 (E_RNA)
where:
Base-Base interactions energy: -343.302
where: short stacking energy: -124.647
Base-Backbone interact. energy: 0.274
local terms energy: -131.088044
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -24.745
flat angles C4'-P-C4' energy: -29.332
flat angles P-C4'-P energy: -16.505
tors. eta vs tors. theta energy: -35.365
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -583.935076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.935076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.235617 (E_RNA)
where:
Base-Base interactions energy: -419.004
where: short stacking energy: -171.110
Base-Backbone interact. energy: -0.012
local terms energy: -165.220277
where:
bonds (distance) C4'-P energy: -29.798
bonds (distance) P-C4' energy: -24.470
flat angles C4'-P-C4' energy: -29.814
flat angles P-C4'-P energy: -30.276
tors. eta vs tors. theta energy: -50.861
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -584.604385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.604385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.724511 (E_RNA)
where:
Base-Base interactions energy: -426.008
where: short stacking energy: -172.017
Base-Backbone interact. energy: -0.123
local terms energy: -158.593160
where:
bonds (distance) C4'-P energy: -24.854
bonds (distance) P-C4' energy: -26.211
flat angles C4'-P-C4' energy: -36.374
flat angles P-C4'-P energy: -23.662
tors. eta vs tors. theta energy: -47.493
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -580.561993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.561993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.729949 (E_RNA)
where:
Base-Base interactions energy: -421.013
where: short stacking energy: -166.004
Base-Backbone interact. energy: -0.003
local terms energy: -159.714327
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -30.263
flat angles C4'-P-C4' energy: -29.760
flat angles P-C4'-P energy: -22.855
tors. eta vs tors. theta energy: -51.139
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: 3
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -563.182129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.182129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.474822 (E_RNA)
where:
Base-Base interactions energy: -403.123
where: short stacking energy: -159.100
Base-Backbone interact. energy: -0.415
local terms energy: -159.936340
where:
bonds (distance) C4'-P energy: -23.973
bonds (distance) P-C4' energy: -28.003
flat angles C4'-P-C4' energy: -35.511
flat angles P-C4'-P energy: -23.698
tors. eta vs tors. theta energy: -48.752
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -514.804521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.804521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.271117 (E_RNA)
where:
Base-Base interactions energy: -384.622
where: short stacking energy: -146.281
Base-Backbone interact. energy: -0.433
local terms energy: -130.215780
where:
bonds (distance) C4'-P energy: -30.998
bonds (distance) P-C4' energy: -23.775
flat angles C4'-P-C4' energy: -29.344
flat angles P-C4'-P energy: -14.547
tors. eta vs tors. theta energy: -31.552
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: 7
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -531.788214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.788214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.970548 (E_RNA)
where:
Base-Base interactions energy: -388.867
where: short stacking energy: -147.076
Base-Backbone interact. energy: -0.005
local terms energy: -144.035176
where:
bonds (distance) C4'-P energy: -29.008
bonds (distance) P-C4' energy: -23.377
flat angles C4'-P-C4' energy: -27.859
flat angles P-C4'-P energy: -19.374
tors. eta vs tors. theta energy: -44.417
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -495.458143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.458143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.938097 (E_RNA)
where:
Base-Base interactions energy: -358.873
where: short stacking energy: -132.918
Base-Backbone interact. energy: -0.762
local terms energy: -136.303669
where:
bonds (distance) C4'-P energy: -32.831
bonds (distance) P-C4' energy: -24.511
flat angles C4'-P-C4' energy: -29.333
flat angles P-C4'-P energy: -12.551
tors. eta vs tors. theta energy: -37.078
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: 6
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -480.159228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.159228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.014073 (E_RNA)
where:
Base-Base interactions energy: -363.019
where: short stacking energy: -136.354
Base-Backbone interact. energy: -0.483
local terms energy: -117.512451
where:
bonds (distance) C4'-P energy: -23.453
bonds (distance) P-C4' energy: -17.433
flat angles C4'-P-C4' energy: -26.804
flat angles P-C4'-P energy: -13.449
tors. eta vs tors. theta energy: -36.373
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -457.163053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.163053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.975399 (E_RNA)
where:
Base-Base interactions energy: -347.016
where: short stacking energy: -124.414
Base-Backbone interact. energy: -0.328
local terms energy: -113.631537
where:
bonds (distance) C4'-P energy: -25.159
bonds (distance) P-C4' energy: -16.438
flat angles C4'-P-C4' energy: -25.818
flat angles P-C4'-P energy: -15.453
tors. eta vs tors. theta energy: -30.764
Dist. restrs. and SS energy: 3.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -476.964009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.964009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.568741 (E_RNA)
where:
Base-Base interactions energy: -350.690
where: short stacking energy: -116.346
Base-Backbone interact. energy: 8.183
local terms energy: -136.061062
where:
bonds (distance) C4'-P energy: -29.058
bonds (distance) P-C4' energy: -27.030
flat angles C4'-P-C4' energy: -29.314
flat angles P-C4'-P energy: -18.031
tors. eta vs tors. theta energy: -32.628
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -591.263064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.263064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.294746 (E_RNA)
where:
Base-Base interactions energy: -429.084
where: short stacking energy: -169.693
Base-Backbone interact. energy: -0.009
local terms energy: -162.201696
where:
bonds (distance) C4'-P energy: -29.895
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -33.295
flat angles P-C4'-P energy: -22.353
tors. eta vs tors. theta energy: -48.600
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: 2, replica: 4
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -575.946183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.946183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.956068 (E_RNA)
where:
Base-Base interactions energy: -419.251
where: short stacking energy: -167.309
Base-Backbone interact. energy: -0.005
local terms energy: -156.873152
where:
bonds (distance) C4'-P energy: -24.084
bonds (distance) P-C4' energy: -30.401
flat angles C4'-P-C4' energy: -32.462
flat angles P-C4'-P energy: -24.812
tors. eta vs tors. theta energy: -45.114
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -570.105771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.105771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.321704 (E_RNA)
where:
Base-Base interactions energy: -416.816
where: short stacking energy: -162.836
Base-Backbone interact. energy: -0.004
local terms energy: -153.500931
where:
bonds (distance) C4'-P energy: -23.692
bonds (distance) P-C4' energy: -28.333
flat angles C4'-P-C4' energy: -34.169
flat angles P-C4'-P energy: -20.803
tors. eta vs tors. theta energy: -46.503
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: 3
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -548.424933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.424933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.956539 (E_RNA)
where:
Base-Base interactions energy: -402.962
where: short stacking energy: -158.572
Base-Backbone interact. energy: -0.006
local terms energy: -145.988273
where:
bonds (distance) C4'-P energy: -21.561
bonds (distance) P-C4' energy: -28.739
flat angles C4'-P-C4' energy: -26.126
flat angles P-C4'-P energy: -24.341
tors. eta vs tors. theta energy: -45.221
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -503.900994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.900994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.759878 (E_RNA)
where:
Base-Base interactions energy: -367.516
where: short stacking energy: -134.709
Base-Backbone interact. energy: -0.453
local terms energy: -136.790750
where:
bonds (distance) C4'-P energy: -24.581
bonds (distance) P-C4' energy: -29.256
flat angles C4'-P-C4' energy: -25.990
flat angles P-C4'-P energy: -21.558
tors. eta vs tors. theta energy: -35.405
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: 6, replica: 7
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -539.190088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.190088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.411823 (E_RNA)
where:
Base-Base interactions energy: -404.051
where: short stacking energy: -154.973
Base-Backbone interact. energy: -0.039
local terms energy: -136.934131
where:
bonds (distance) C4'-P energy: -22.032
bonds (distance) P-C4' energy: -21.373
flat angles C4'-P-C4' energy: -27.309
flat angles P-C4'-P energy: -19.712
tors. eta vs tors. theta energy: -46.508
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -498.849092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.849092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.460053 (E_RNA)
where:
Base-Base interactions energy: -364.143
where: short stacking energy: -140.727
Base-Backbone interact. energy: 1.531
local terms energy: -137.847240
where:
bonds (distance) C4'-P energy: -23.491
bonds (distance) P-C4' energy: -23.984
flat angles C4'-P-C4' energy: -31.145
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: -38.983
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -465.295025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.295025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.478775 (E_RNA)
where:
Base-Base interactions energy: -347.386
where: short stacking energy: -128.384
Base-Backbone interact. energy: -0.435
local terms energy: -118.797446
where:
bonds (distance) C4'-P energy: -19.892
bonds (distance) P-C4' energy: -19.225
flat angles C4'-P-C4' energy: -28.940
flat angles P-C4'-P energy: -16.589
tors. eta vs tors. theta energy: -34.151
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -464.103615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.103615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.803395 (E_RNA)
where:
Base-Base interactions energy: -344.149
where: short stacking energy: -127.951
Base-Backbone interact. energy: 1.410
local terms energy: -122.064907
where:
bonds (distance) C4'-P energy: -21.408
bonds (distance) P-C4' energy: -20.152
flat angles C4'-P-C4' energy: -29.878
flat angles P-C4'-P energy: -16.584
tors. eta vs tors. theta energy: -34.043
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -459.917242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.917242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.226984 (E_RNA)
where:
Base-Base interactions energy: -336.680
where: short stacking energy: -126.763
Base-Backbone interact. energy: -0.382
local terms energy: -131.164818
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -21.905
flat angles C4'-P-C4' energy: -28.953
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -34.356
Dist. restrs. and SS energy: 8.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -579.895502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.895502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.977449 (E_RNA)
where:
Base-Base interactions energy: -420.085
where: short stacking energy: -165.895
Base-Backbone interact. energy: -0.002
local terms energy: -159.890216
where:
bonds (distance) C4'-P energy: -26.752
bonds (distance) P-C4' energy: -29.388
flat angles C4'-P-C4' energy: -32.121
flat angles P-C4'-P energy: -25.308
tors. eta vs tors. theta energy: -46.321
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: 2, replica: 4
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -571.813003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.813003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.152186 (E_RNA)
where:
Base-Base interactions energy: -407.827
where: short stacking energy: -161.468
Base-Backbone interact. energy: -0.001
local terms energy: -164.324177
where:
bonds (distance) C4'-P energy: -30.669
bonds (distance) P-C4' energy: -24.811
flat angles C4'-P-C4' energy: -33.680
flat angles P-C4'-P energy: -27.272
tors. eta vs tors. theta energy: -47.892
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: 8
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -575.097003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.097003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.431795 (E_RNA)
where:
Base-Base interactions energy: -417.013
where: short stacking energy: -165.710
Base-Backbone interact. energy: -0.004
local terms energy: -158.414712
where:
bonds (distance) C4'-P energy: -28.168
bonds (distance) P-C4' energy: -25.227
flat angles C4'-P-C4' energy: -34.928
flat angles P-C4'-P energy: -20.534
tors. eta vs tors. theta energy: -49.558
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: 3
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -554.480048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.480048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.886906 (E_RNA)
where:
Base-Base interactions energy: -412.147
where: short stacking energy: -158.654
Base-Backbone interact. energy: -0.012
local terms energy: -142.728126
where:
bonds (distance) C4'-P energy: -15.843
bonds (distance) P-C4' energy: -28.213
flat angles C4'-P-C4' energy: -30.813
flat angles P-C4'-P energy: -21.416
tors. eta vs tors. theta energy: -46.443
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -553.667559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.667559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.744822 (E_RNA)
where:
Base-Base interactions energy: -404.020
where: short stacking energy: -150.653
Base-Backbone interact. energy: -0.192
local terms energy: -150.010244
where:
bonds (distance) C4'-P energy: -17.240
bonds (distance) P-C4' energy: -32.172
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -22.672
tors. eta vs tors. theta energy: -45.775
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -513.104625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.104625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.982315 (E_RNA)
where:
Base-Base interactions energy: -374.990
where: short stacking energy: -147.007
Base-Backbone interact. energy: 0.069
local terms energy: -139.060907
where:
bonds (distance) C4'-P energy: -24.794
bonds (distance) P-C4' energy: -23.849
flat angles C4'-P-C4' energy: -31.650
flat angles P-C4'-P energy: -22.161
tors. eta vs tors. theta energy: -36.607
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -494.212123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.212123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.036150 (E_RNA)
where:
Base-Base interactions energy: -375.333
where: short stacking energy: -137.915
Base-Backbone interact. energy: 3.923
local terms energy: -124.529252
where:
bonds (distance) C4'-P energy: -18.508
bonds (distance) P-C4' energy: -27.335
flat angles C4'-P-C4' energy: -25.431
flat angles P-C4'-P energy: -15.457
tors. eta vs tors. theta energy: -37.798
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -482.653000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.653000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.307542 (E_RNA)
where:
Base-Base interactions energy: -356.921
where: short stacking energy: -131.209
Base-Backbone interact. energy: -1.331
local terms energy: -126.055537
where:
bonds (distance) C4'-P energy: -21.271
bonds (distance) P-C4' energy: -23.704
flat angles C4'-P-C4' energy: -24.818
flat angles P-C4'-P energy: -17.475
tors. eta vs tors. theta energy: -38.788
Dist. restrs. and SS energy: 1.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -495.396088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.396088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.165601 (E_RNA)
where:
Base-Base interactions energy: -372.272
where: short stacking energy: -139.947
Base-Backbone interact. energy: 0.064
local terms energy: -123.957317
where:
bonds (distance) C4'-P energy: -13.889
bonds (distance) P-C4' energy: -31.290
flat angles C4'-P-C4' energy: -23.581
flat angles P-C4'-P energy: -19.809
tors. eta vs tors. theta energy: -35.387
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: 10, replica: 5
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -450.828233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.828233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.887023 (E_RNA)
where:
Base-Base interactions energy: -338.408
where: short stacking energy: -134.605
Base-Backbone interact. energy: -0.226
local terms energy: -117.252893
where:
bonds (distance) C4'-P energy: -22.455
bonds (distance) P-C4' energy: -17.476
flat angles C4'-P-C4' energy: -28.291
flat angles P-C4'-P energy: -17.987
tors. eta vs tors. theta energy: -31.044
Dist. restrs. and SS energy: 5.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -579.369600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.369600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.744835 (E_RNA)
where:
Base-Base interactions energy: -411.174
where: short stacking energy: -161.260
Base-Backbone interact. energy: -0.000
local terms energy: -168.570767
where:
bonds (distance) C4'-P energy: -28.778
bonds (distance) P-C4' energy: -33.482
flat angles C4'-P-C4' energy: -32.801
flat angles P-C4'-P energy: -24.508
tors. eta vs tors. theta energy: -49.001
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -573.952356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.952356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.119038 (E_RNA)
where:
Base-Base interactions energy: -417.976
where: short stacking energy: -163.904
Base-Backbone interact. energy: -0.009
local terms energy: -156.133615
where:
bonds (distance) C4'-P energy: -23.945
bonds (distance) P-C4' energy: -25.243
flat angles C4'-P-C4' energy: -31.240
flat angles P-C4'-P energy: -26.235
tors. eta vs tors. theta energy: -49.472
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: 4
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -578.941877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.941877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.038272 (E_RNA)
where:
Base-Base interactions energy: -416.676
where: short stacking energy: -170.272
Base-Backbone interact. energy: -0.008
local terms energy: -162.354582
where:
bonds (distance) C4'-P energy: -30.913
bonds (distance) P-C4' energy: -24.013
flat angles C4'-P-C4' energy: -32.588
flat angles P-C4'-P energy: -25.763
tors. eta vs tors. theta energy: -49.077
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: 425
Temperature: 1.050000
Total energy: -556.995326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.995326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.162182 (E_RNA)
where:
Base-Base interactions energy: -403.791
where: short stacking energy: -155.469
Base-Backbone interact. energy: -0.285
local terms energy: -153.085725
where:
bonds (distance) C4'-P energy: -22.646
bonds (distance) P-C4' energy: -30.796
flat angles C4'-P-C4' energy: -29.931
flat angles P-C4'-P energy: -24.334
tors. eta vs tors. theta energy: -45.379
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -557.404827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.404827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.734416 (E_RNA)
where:
Base-Base interactions energy: -404.684
where: short stacking energy: -158.634
Base-Backbone interact. energy: -0.123
local terms energy: -154.085764
where:
bonds (distance) C4'-P energy: -23.827
bonds (distance) P-C4' energy: -28.056
flat angles C4'-P-C4' energy: -31.598
flat angles P-C4'-P energy: -23.086
tors. eta vs tors. theta energy: -47.520
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -516.199963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.199963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.298142 (E_RNA)
where:
Base-Base interactions energy: -376.337
where: short stacking energy: -143.995
Base-Backbone interact. energy: -0.496
local terms energy: -141.607615
where:
bonds (distance) C4'-P energy: -29.907
bonds (distance) P-C4' energy: -23.408
flat angles C4'-P-C4' energy: -29.159
flat angles P-C4'-P energy: -20.233
tors. eta vs tors. theta energy: -38.902
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -514.502276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.502276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.380961 (E_RNA)
where:
Base-Base interactions energy: -378.603
where: short stacking energy: -137.878
Base-Backbone interact. energy: 2.529
local terms energy: -139.306692
where:
bonds (distance) C4'-P energy: -30.272
bonds (distance) P-C4' energy: -23.577
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -35.365
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -499.592665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.592665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.968408 (E_RNA)
where:
Base-Base interactions energy: -376.880
where: short stacking energy: -138.428
Base-Backbone interact. energy: 1.955
local terms energy: -125.044092
where:
bonds (distance) C4'-P energy: -20.876
bonds (distance) P-C4' energy: -24.793
flat angles C4'-P-C4' energy: -26.847
flat angles P-C4'-P energy: -21.500
tors. eta vs tors. theta energy: -31.029
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: 2
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -468.768797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.768797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.516025 (E_RNA)
where:
Base-Base interactions energy: -338.462
where: short stacking energy: -122.840
Base-Backbone interact. energy: -0.141
local terms energy: -131.912758
where:
bonds (distance) C4'-P energy: -22.472
bonds (distance) P-C4' energy: -27.269
flat angles C4'-P-C4' energy: -28.879
flat angles P-C4'-P energy: -17.844
tors. eta vs tors. theta energy: -35.448
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -468.850342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.850342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.303408 (E_RNA)
where:
Base-Base interactions energy: -337.044
where: short stacking energy: -125.937
Base-Backbone interact. energy: 2.766
local terms energy: -137.025857
where:
bonds (distance) C4'-P energy: -21.757
bonds (distance) P-C4' energy: -24.501
flat angles C4'-P-C4' energy: -29.423
flat angles P-C4'-P energy: -24.072
tors. eta vs tors. theta energy: -37.274
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -583.585402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.585402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.711081 (E_RNA)
where:
Base-Base interactions energy: -422.268
where: short stacking energy: -169.366
Base-Backbone interact. energy: -0.008
local terms energy: -161.434544
where:
bonds (distance) C4'-P energy: -23.543
bonds (distance) P-C4' energy: -29.110
flat angles C4'-P-C4' energy: -33.670
flat angles P-C4'-P energy: -24.585
tors. eta vs tors. theta energy: -50.526
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: 426
Temperature: 0.950000
Total energy: -571.180681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.180681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.361330 (E_RNA)
where:
Base-Base interactions energy: -413.721
where: short stacking energy: -161.447
Base-Backbone interact. energy: -0.016
local terms energy: -157.624658
where:
bonds (distance) C4'-P energy: -30.520
bonds (distance) P-C4' energy: -27.656
flat angles C4'-P-C4' energy: -30.502
flat angles P-C4'-P energy: -25.083
tors. eta vs tors. theta energy: -43.864
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: 4
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -578.626750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.626750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.761826 (E_RNA)
where:
Base-Base interactions energy: -418.401
where: short stacking energy: -163.482
Base-Backbone interact. energy: -0.304
local terms energy: -160.057269
where:
bonds (distance) C4'-P energy: -32.443
bonds (distance) P-C4' energy: -33.983
flat angles C4'-P-C4' energy: -27.557
flat angles P-C4'-P energy: -16.366
tors. eta vs tors. theta energy: -49.708
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: 4, replica: 3
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -548.220272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.220272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.476126 (E_RNA)
where:
Base-Base interactions energy: -396.329
where: short stacking energy: -152.882
Base-Backbone interact. energy: -0.046
local terms energy: -152.101503
where:
bonds (distance) C4'-P energy: -26.267
bonds (distance) P-C4' energy: -27.210
flat angles C4'-P-C4' energy: -33.485
flat angles P-C4'-P energy: -19.486
tors. eta vs tors. theta energy: -45.653
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: 7
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -554.077548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.077548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.190322 (E_RNA)
where:
Base-Base interactions energy: -404.757
where: short stacking energy: -156.676
Base-Backbone interact. energy: -0.004
local terms energy: -149.673688
where:
bonds (distance) C4'-P energy: -26.775
bonds (distance) P-C4' energy: -26.639
flat angles C4'-P-C4' energy: -32.141
flat angles P-C4'-P energy: -17.816
tors. eta vs tors. theta energy: -46.303
Dist. restrs. and SS energy: 0.113 (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: 426
Temperature: 1.150000
Total energy: -518.378911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.378911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.517327 (E_RNA)
where:
Base-Base interactions energy: -389.150
where: short stacking energy: -143.140
Base-Backbone interact. energy: -0.579
local terms energy: -130.090811
where:
bonds (distance) C4'-P energy: -25.886
bonds (distance) P-C4' energy: -22.876
flat angles C4'-P-C4' energy: -26.672
flat angles P-C4'-P energy: -17.672
tors. eta vs tors. theta energy: -36.984
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -498.570553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.570553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.965920 (E_RNA)
where:
Base-Base interactions energy: -371.216
where: short stacking energy: -142.233
Base-Backbone interact. energy: 0.082
local terms energy: -129.831786
where:
bonds (distance) C4'-P energy: -23.640
bonds (distance) P-C4' energy: -21.201
flat angles C4'-P-C4' energy: -25.170
flat angles P-C4'-P energy: -22.008
tors. eta vs tors. theta energy: -37.813
Dist. restrs. and SS energy: 2.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -472.075364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.075364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.194155 (E_RNA)
where:
Base-Base interactions energy: -354.504
where: short stacking energy: -128.209
Base-Backbone interact. energy: 0.702
local terms energy: -125.392143
where:
bonds (distance) C4'-P energy: -20.095
bonds (distance) P-C4' energy: -27.686
flat angles C4'-P-C4' energy: -25.692
flat angles P-C4'-P energy: -19.906
tors. eta vs tors. theta energy: -32.014
Dist. restrs. and SS energy: 7.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -459.600639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.600639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.793725 (E_RNA)
where:
Base-Base interactions energy: -343.073
where: short stacking energy: -128.281
Base-Backbone interact. energy: 0.569
local terms energy: -118.289871
where:
bonds (distance) C4'-P energy: -27.427
bonds (distance) P-C4' energy: -23.427
flat angles C4'-P-C4' energy: -25.800
flat angles P-C4'-P energy: -14.807
tors. eta vs tors. theta energy: -26.828
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -447.903225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.903225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.894689 (E_RNA)
where:
Base-Base interactions energy: -328.426
where: short stacking energy: -122.654
Base-Backbone interact. energy: -0.396
local terms energy: -123.072756
where:
bonds (distance) C4'-P energy: -22.123
bonds (distance) P-C4' energy: -20.306
flat angles C4'-P-C4' energy: -27.138
flat angles P-C4'-P energy: -15.522
tors. eta vs tors. theta energy: -37.985
Dist. restrs. and SS energy: 3.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -589.871428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.871428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.019759 (E_RNA)
where:
Base-Base interactions energy: -425.049
where: short stacking energy: -168.241
Base-Backbone interact. energy: -0.279
local terms energy: -164.692093
where:
bonds (distance) C4'-P energy: -27.515
bonds (distance) P-C4' energy: -28.964
flat angles C4'-P-C4' energy: -34.593
flat angles P-C4'-P energy: -24.250
tors. eta vs tors. theta energy: -49.371
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: 4
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -591.198845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.198845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.616022 (E_RNA)
where:
Base-Base interactions energy: -424.662
where: short stacking energy: -174.503
Base-Backbone interact. energy: -0.003
local terms energy: -166.951180
where:
bonds (distance) C4'-P energy: -28.046
bonds (distance) P-C4' energy: -28.512
flat angles C4'-P-C4' energy: -33.214
flat angles P-C4'-P energy: -25.642
tors. eta vs tors. theta energy: -51.537
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -564.049084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.049084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.205264 (E_RNA)
where:
Base-Base interactions energy: -413.827
where: short stacking energy: -159.540
Base-Backbone interact. energy: -0.005
local terms energy: -150.373806
where:
bonds (distance) C4'-P energy: -26.457
bonds (distance) P-C4' energy: -29.585
flat angles C4'-P-C4' energy: -26.066
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -48.061
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -558.495435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.495435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.689608 (E_RNA)
where:
Base-Base interactions energy: -404.625
where: short stacking energy: -156.810
Base-Backbone interact. energy: -0.298
local terms energy: -153.766003
where:
bonds (distance) C4'-P energy: -21.795
bonds (distance) P-C4' energy: -27.810
flat angles C4'-P-C4' energy: -31.177
flat angles P-C4'-P energy: -24.578
tors. eta vs tors. theta energy: -48.406
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: 5, replica: 3
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -566.813036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.813036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.014191 (E_RNA)
where:
Base-Base interactions energy: -407.237
where: short stacking energy: -155.555
Base-Backbone interact. energy: -0.240
local terms energy: -159.537327
where:
bonds (distance) C4'-P energy: -29.924
bonds (distance) P-C4' energy: -27.723
flat angles C4'-P-C4' energy: -30.300
flat angles P-C4'-P energy: -25.213
tors. eta vs tors. theta energy: -46.377
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: 6, replica: 9
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -510.495259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.495259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.854478 (E_RNA)
where:
Base-Base interactions energy: -380.451
where: short stacking energy: -144.774
Base-Backbone interact. energy: 1.521
local terms energy: -131.923851
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -18.714
flat angles C4'-P-C4' energy: -29.962
flat angles P-C4'-P energy: -18.425
tors. eta vs tors. theta energy: -38.335
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -502.119502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.119502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.928103 (E_RNA)
where:
Base-Base interactions energy: -365.954
where: short stacking energy: -137.339
Base-Backbone interact. energy: 0.400
local terms energy: -137.373906
where:
bonds (distance) C4'-P energy: -21.338
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -27.161
flat angles P-C4'-P energy: -20.856
tors. eta vs tors. theta energy: -39.299
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -476.463570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.463570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.371612 (E_RNA)
where:
Base-Base interactions energy: -340.242
where: short stacking energy: -125.441
Base-Backbone interact. energy: -0.806
local terms energy: -139.323432
where:
bonds (distance) C4'-P energy: -24.504
bonds (distance) P-C4' energy: -28.121
flat angles C4'-P-C4' energy: -28.516
flat angles P-C4'-P energy: -20.439
tors. eta vs tors. theta energy: -37.743
Dist. restrs. and SS energy: 3.908 (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: 10
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -494.159046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.159046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.457410 (E_RNA)
where:
Base-Base interactions energy: -372.075
where: short stacking energy: -131.541
Base-Backbone interact. energy: 1.721
local terms energy: -124.103641
where:
bonds (distance) C4'-P energy: -14.237
bonds (distance) P-C4' energy: -19.944
flat angles C4'-P-C4' energy: -32.654
flat angles P-C4'-P energy: -20.150
tors. eta vs tors. theta energy: -37.118
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -447.840005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.840005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.938111 (E_RNA)
where:
Base-Base interactions energy: -329.427
where: short stacking energy: -121.300
Base-Backbone interact. energy: -0.204
local terms energy: -122.952041
where:
bonds (distance) C4'-P energy: -20.472
bonds (distance) P-C4' energy: -23.823
flat angles C4'-P-C4' energy: -25.035
flat angles P-C4'-P energy: -16.861
tors. eta vs tors. theta energy: -36.762
Dist. restrs. and SS energy: 3.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -585.893517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.893517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.053070 (E_RNA)
where:
Base-Base interactions energy: -425.256
where: short stacking energy: -168.160
Base-Backbone interact. energy: -0.001
local terms energy: -160.796555
where:
bonds (distance) C4'-P energy: -28.056
bonds (distance) P-C4' energy: -31.696
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -21.626
tors. eta vs tors. theta energy: -47.552
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -576.242129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.242129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.322874 (E_RNA)
where:
Base-Base interactions energy: -414.605
where: short stacking energy: -165.580
Base-Backbone interact. energy: -0.001
local terms energy: -161.717734
where:
bonds (distance) C4'-P energy: -25.980
bonds (distance) P-C4' energy: -26.149
flat angles C4'-P-C4' energy: -32.509
flat angles P-C4'-P energy: -28.953
tors. eta vs tors. theta energy: -48.126
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -561.351335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.351335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.642677 (E_RNA)
where:
Base-Base interactions energy: -404.516
where: short stacking energy: -153.607
Base-Backbone interact. energy: -0.269
local terms energy: -158.412866
where:
bonds (distance) C4'-P energy: -27.775
bonds (distance) P-C4' energy: -25.485
flat angles C4'-P-C4' energy: -32.658
flat angles P-C4'-P energy: -24.323
tors. eta vs tors. theta energy: -48.172
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -557.845821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.845821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.391896 (E_RNA)
where:
Base-Base interactions energy: -408.803
where: short stacking energy: -159.525
Base-Backbone interact. energy: -0.353
local terms energy: -149.236689
where:
bonds (distance) C4'-P energy: -19.131
bonds (distance) P-C4' energy: -31.753
flat angles C4'-P-C4' energy: -30.882
flat angles P-C4'-P energy: -20.369
tors. eta vs tors. theta energy: -47.102
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -558.664357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.664357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.759639 (E_RNA)
where:
Base-Base interactions energy: -411.778
where: short stacking energy: -157.422
Base-Backbone interact. energy: -0.001
local terms energy: -146.979982
where:
bonds (distance) C4'-P energy: -24.361
bonds (distance) P-C4' energy: -27.272
flat angles C4'-P-C4' energy: -24.567
flat angles P-C4'-P energy: -23.759
tors. eta vs tors. theta energy: -47.021
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -510.348596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.348596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.619448 (E_RNA)
where:
Base-Base interactions energy: -386.108
where: short stacking energy: -139.771
Base-Backbone interact. energy: 0.005
local terms energy: -124.517183
where:
bonds (distance) C4'-P energy: -19.979
bonds (distance) P-C4' energy: -16.681
flat angles C4'-P-C4' energy: -29.219
flat angles P-C4'-P energy: -19.045
tors. eta vs tors. theta energy: -39.594
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -494.095559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.095559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.943314 (E_RNA)
where:
Base-Base interactions energy: -359.676
where: short stacking energy: -142.606
Base-Backbone interact. energy: -1.839
local terms energy: -133.428131
where:
bonds (distance) C4'-P energy: -27.254
bonds (distance) P-C4' energy: -26.822
flat angles C4'-P-C4' energy: -29.299
flat angles P-C4'-P energy: -12.589
tors. eta vs tors. theta energy: -37.466
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -485.950386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.950386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.068574 (E_RNA)
where:
Base-Base interactions energy: -347.896
where: short stacking energy: -133.203
Base-Backbone interact. energy: 2.705
local terms energy: -143.877601
where:
bonds (distance) C4'-P energy: -30.410
bonds (distance) P-C4' energy: -26.896
flat angles C4'-P-C4' energy: -31.781
flat angles P-C4'-P energy: -20.126
tors. eta vs tors. theta energy: -34.664
Dist. restrs. and SS energy: 3.118 (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: 2
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -467.281983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.281983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.131925 (E_RNA)
where:
Base-Base interactions energy: -331.986
where: short stacking energy: -124.207
Base-Backbone interact. energy: 0.136
local terms energy: -137.282114
where:
bonds (distance) C4'-P energy: -25.461
bonds (distance) P-C4' energy: -26.490
flat angles C4'-P-C4' energy: -30.716
flat angles P-C4'-P energy: -20.650
tors. eta vs tors. theta energy: -33.965
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -473.652616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.652616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.011454 (E_RNA)
where:
Base-Base interactions energy: -354.866
where: short stacking energy: -139.230
Base-Backbone interact. energy: -0.447
local terms energy: -119.699087
where:
bonds (distance) C4'-P energy: -20.421
bonds (distance) P-C4' energy: -22.556
flat angles C4'-P-C4' energy: -32.230
flat angles P-C4'-P energy: -10.857
tors. eta vs tors. theta energy: -33.635
Dist. restrs. and SS energy: 1.359 (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: 8
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -581.477693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.477693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.807220 (E_RNA)
where:
Base-Base interactions energy: -418.096
where: short stacking energy: -167.269
Base-Backbone interact. energy: -0.004
local terms energy: -163.707772
where:
bonds (distance) C4'-P energy: -27.005
bonds (distance) P-C4' energy: -28.652
flat angles C4'-P-C4' energy: -32.345
flat angles P-C4'-P energy: -26.741
tors. eta vs tors. theta energy: -48.965
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -565.352227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.352227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.404612 (E_RNA)
where:
Base-Base interactions energy: -410.343
where: short stacking energy: -157.838
Base-Backbone interact. energy: -0.074
local terms energy: -157.471345
where:
bonds (distance) C4'-P energy: -30.838
bonds (distance) P-C4' energy: -30.903
flat angles C4'-P-C4' energy: -30.238
flat angles P-C4'-P energy: -19.402
tors. eta vs tors. theta energy: -46.091
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.485 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -568.638388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.638388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.667337 (E_RNA)
where:
Base-Base interactions energy: -414.397
where: short stacking energy: -163.670
Base-Backbone interact. energy: -0.001
local terms energy: -154.268904
where:
bonds (distance) C4'-P energy: -24.347
bonds (distance) P-C4' energy: -30.095
flat angles C4'-P-C4' energy: -28.123
flat angles P-C4'-P energy: -25.605
tors. eta vs tors. theta energy: -46.099
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -562.089421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.089421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.398032 (E_RNA)
where:
Base-Base interactions energy: -407.376
where: short stacking energy: -168.224
Base-Backbone interact. energy: -0.036
local terms energy: -154.985971
where:
bonds (distance) C4'-P energy: -24.946
bonds (distance) P-C4' energy: -28.078
flat angles C4'-P-C4' energy: -33.290
flat angles P-C4'-P energy: -19.824
tors. eta vs tors. theta energy: -48.847
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -547.694876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.694876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.980311 (E_RNA)
where:
Base-Base interactions energy: -402.490
where: short stacking energy: -157.743
Base-Backbone interact. energy: -0.002
local terms energy: -145.488084
where:
bonds (distance) C4'-P energy: -22.256
bonds (distance) P-C4' energy: -26.061
flat angles C4'-P-C4' energy: -29.567
flat angles P-C4'-P energy: -23.145
tors. eta vs tors. theta energy: -44.459
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: 9
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -504.241381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.241381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.708234 (E_RNA)
where:
Base-Base interactions energy: -385.177
where: short stacking energy: -145.980
Base-Backbone interact. energy: 2.366
local terms energy: -121.897326
where:
bonds (distance) C4'-P energy: -23.613
bonds (distance) P-C4' energy: -20.127
flat angles C4'-P-C4' energy: -21.156
flat angles P-C4'-P energy: -17.011
tors. eta vs tors. theta energy: -39.991
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: 5
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -496.016526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.016526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.416463 (E_RNA)
where:
Base-Base interactions energy: -366.405
where: short stacking energy: -137.764
Base-Backbone interact. energy: -0.489
local terms energy: -132.523017
where:
bonds (distance) C4'-P energy: -20.920
bonds (distance) P-C4' energy: -28.511
flat angles C4'-P-C4' energy: -25.387
flat angles P-C4'-P energy: -18.296
tors. eta vs tors. theta energy: -39.408
Dist. restrs. and SS energy: 3.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -466.807121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.807121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.162923 (E_RNA)
where:
Base-Base interactions energy: -343.260
where: short stacking energy: -129.634
Base-Backbone interact. energy: -0.125
local terms energy: -124.778090
where:
bonds (distance) C4'-P energy: -26.179
bonds (distance) P-C4' energy: -23.791
flat angles C4'-P-C4' energy: -23.192
flat angles P-C4'-P energy: -15.664
tors. eta vs tors. theta energy: -35.952
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -480.423481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.423481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.034604 (E_RNA)
where:
Base-Base interactions energy: -362.877
where: short stacking energy: -136.965
Base-Backbone interact. energy: -1.887
local terms energy: -120.269771
where:
bonds (distance) C4'-P energy: -14.857
bonds (distance) P-C4' energy: -23.515
flat angles C4'-P-C4' energy: -32.409
flat angles P-C4'-P energy: -15.114
tors. eta vs tors. theta energy: -34.374
Dist. restrs. and SS energy: 4.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -445.383545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.383545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.186027 (E_RNA)
where:
Base-Base interactions energy: -348.674
where: short stacking energy: -126.838
Base-Backbone interact. energy: 0.915
local terms energy: -99.426594
where:
bonds (distance) C4'-P energy: -6.990
bonds (distance) P-C4' energy: -21.745
flat angles C4'-P-C4' energy: -27.370
flat angles P-C4'-P energy: -14.583
tors. eta vs tors. theta energy: -28.739
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -584.292604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.292604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.871589 (E_RNA)
where:
Base-Base interactions energy: -421.116
where: short stacking energy: -170.219
Base-Backbone interact. energy: -0.291
local terms energy: -163.464571
where:
bonds (distance) C4'-P energy: -26.910
bonds (distance) P-C4' energy: -28.750
flat angles C4'-P-C4' energy: -34.061
flat angles P-C4'-P energy: -24.917
tors. eta vs tors. theta energy: -48.828
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -574.863376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.863376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.054125 (E_RNA)
where:
Base-Base interactions energy: -417.988
where: short stacking energy: -164.790
Base-Backbone interact. energy: 0.323
local terms energy: -161.540836
where:
bonds (distance) C4'-P energy: -24.253
bonds (distance) P-C4' energy: -30.335
flat angles C4'-P-C4' energy: -33.095
flat angles P-C4'-P energy: -25.840
tors. eta vs tors. theta energy: -48.017
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.152 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -562.707533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.707533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.981130 (E_RNA)
where:
Base-Base interactions energy: -411.525
where: short stacking energy: -160.716
Base-Backbone interact. energy: -0.013
local terms energy: -151.443087
where:
bonds (distance) C4'-P energy: -27.681
bonds (distance) P-C4' energy: -27.057
flat angles C4'-P-C4' energy: -29.347
flat angles P-C4'-P energy: -21.216
tors. eta vs tors. theta energy: -46.142
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -563.437302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.437302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.395049 (E_RNA)
where:
Base-Base interactions energy: -409.913
where: short stacking energy: -159.829
Base-Backbone interact. energy: -0.090
local terms energy: -154.391977
where:
bonds (distance) C4'-P energy: -22.519
bonds (distance) P-C4' energy: -31.218
flat angles C4'-P-C4' energy: -30.360
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -48.267
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -545.150312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.150312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.753514 (E_RNA)
where:
Base-Base interactions energy: -400.080
where: short stacking energy: -163.278
Base-Backbone interact. energy: -0.004
local terms energy: -145.669275
where:
bonds (distance) C4'-P energy: -27.963
bonds (distance) P-C4' energy: -19.778
flat angles C4'-P-C4' energy: -24.672
flat angles P-C4'-P energy: -24.046
tors. eta vs tors. theta energy: -49.211
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -512.639784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.639784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.609967 (E_RNA)
where:
Base-Base interactions energy: -374.087
where: short stacking energy: -137.897
Base-Backbone interact. energy: -0.783
local terms energy: -138.740364
where:
bonds (distance) C4'-P energy: -27.932
bonds (distance) P-C4' energy: -24.834
flat angles C4'-P-C4' energy: -28.049
flat angles P-C4'-P energy: -21.406
tors. eta vs tors. theta energy: -36.519
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: 2
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -479.168520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.168520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.509100 (E_RNA)
where:
Base-Base interactions energy: -341.632
where: short stacking energy: -134.500
Base-Backbone interact. energy: 0.239
local terms energy: -139.115955
where:
bonds (distance) C4'-P energy: -21.966
bonds (distance) P-C4' energy: -31.140
flat angles C4'-P-C4' energy: -29.683
flat angles P-C4'-P energy: -21.343
tors. eta vs tors. theta energy: -34.984
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -491.618401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.618401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.045170 (E_RNA)
where:
Base-Base interactions energy: -367.955
where: short stacking energy: -145.259
Base-Backbone interact. energy: -1.396
local terms energy: -123.694834
where:
bonds (distance) C4'-P energy: -14.543
bonds (distance) P-C4' energy: -23.091
flat angles C4'-P-C4' energy: -27.508
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -36.165
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -486.183229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.183229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.453802 (E_RNA)
where:
Base-Base interactions energy: -351.773
where: short stacking energy: -135.341
Base-Backbone interact. energy: -1.743
local terms energy: -136.332828
where:
bonds (distance) C4'-P energy: -21.234
bonds (distance) P-C4' energy: -30.488
flat angles C4'-P-C4' energy: -29.388
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: -35.090
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.395 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -455.177791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.177791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.092668 (E_RNA)
where:
Base-Base interactions energy: -350.346
where: short stacking energy: -132.642
Base-Backbone interact. energy: 0.265
local terms energy: -112.461606
where:
bonds (distance) C4'-P energy: -17.184
bonds (distance) P-C4' energy: -17.364
flat angles C4'-P-C4' energy: -25.931
flat angles P-C4'-P energy: -17.699
tors. eta vs tors. theta energy: -34.282
Dist. restrs. and SS energy: 6.915 (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: 8
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -579.202000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.202000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.300125 (E_RNA)
where:
Base-Base interactions energy: -414.787
where: short stacking energy: -163.783
Base-Backbone interact. energy: -0.001
local terms energy: -165.495339
where:
bonds (distance) C4'-P energy: -27.262
bonds (distance) P-C4' energy: -33.078
flat angles C4'-P-C4' energy: -31.843
flat angles P-C4'-P energy: -25.622
tors. eta vs tors. theta energy: -47.690
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -571.574634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.574634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.886986 (E_RNA)
where:
Base-Base interactions energy: -416.483
where: short stacking energy: -161.074
Base-Backbone interact. energy: -0.001
local terms energy: -155.402532
where:
bonds (distance) C4'-P energy: -20.709
bonds (distance) P-C4' energy: -31.683
flat angles C4'-P-C4' energy: -32.597
flat angles P-C4'-P energy: -24.826
tors. eta vs tors. theta energy: -45.587
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -573.552087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.552087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.159652 (E_RNA)
where:
Base-Base interactions energy: -413.010
where: short stacking energy: -161.551
Base-Backbone interact. energy: -0.279
local terms energy: -163.783751
where:
bonds (distance) C4'-P energy: -29.709
bonds (distance) P-C4' energy: -27.954
flat angles C4'-P-C4' energy: -32.065
flat angles P-C4'-P energy: -25.079
tors. eta vs tors. theta energy: -48.977
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.914 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -568.035822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.035822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.577207 (E_RNA)
where:
Base-Base interactions energy: -421.663
where: short stacking energy: -167.224
Base-Backbone interact. energy: -0.931
local terms energy: -145.982916
where:
bonds (distance) C4'-P energy: -19.951
bonds (distance) P-C4' energy: -28.469
flat angles C4'-P-C4' energy: -29.501
flat angles P-C4'-P energy: -19.225
tors. eta vs tors. theta energy: -48.836
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: 1
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -546.335601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.335601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.802167 (E_RNA)
where:
Base-Base interactions energy: -394.814
where: short stacking energy: -156.562
Base-Backbone interact. energy: -0.167
local terms energy: -151.820867
where:
bonds (distance) C4'-P energy: -27.246
bonds (distance) P-C4' energy: -21.671
flat angles C4'-P-C4' energy: -30.967
flat angles P-C4'-P energy: -23.103
tors. eta vs tors. theta energy: -48.834
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: 2
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -475.228622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.228622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.184804 (E_RNA)
where:
Base-Base interactions energy: -350.339
where: short stacking energy: -133.705
Base-Backbone interact. energy: -0.620
local terms energy: -129.422539
where:
bonds (distance) C4'-P energy: -20.204
bonds (distance) P-C4' energy: -28.153
flat angles C4'-P-C4' energy: -28.469
flat angles P-C4'-P energy: -18.057
tors. eta vs tors. theta energy: -34.540
Dist. restrs. and SS energy: 4.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -496.395507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.395507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.839259 (E_RNA)
where:
Base-Base interactions energy: -366.888
where: short stacking energy: -138.685
Base-Backbone interact. energy: -0.870
local terms energy: -130.593755
where:
bonds (distance) C4'-P energy: -25.092
bonds (distance) P-C4' energy: -28.286
flat angles C4'-P-C4' energy: -25.460
flat angles P-C4'-P energy: -18.142
tors. eta vs tors. theta energy: -33.615
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -495.940186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.940186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.887330 (E_RNA)
where:
Base-Base interactions energy: -359.025
where: short stacking energy: -128.759
Base-Backbone interact. energy: -0.585
local terms energy: -137.277344
where:
bonds (distance) C4'-P energy: -24.996
bonds (distance) P-C4' energy: -25.930
flat angles C4'-P-C4' energy: -30.666
flat angles P-C4'-P energy: -19.072
tors. eta vs tors. theta energy: -36.613
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -475.079613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.079613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.057392 (E_RNA)
where:
Base-Base interactions energy: -345.443
where: short stacking energy: -125.413
Base-Backbone interact. energy: 0.783
local terms energy: -132.397530
where:
bonds (distance) C4'-P energy: -18.501
bonds (distance) P-C4' energy: -24.689
flat angles C4'-P-C4' energy: -30.744
flat angles P-C4'-P energy: -21.478
tors. eta vs tors. theta energy: -36.986
Dist. restrs. and SS energy: 1.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -452.982112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.982112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.874937 (E_RNA)
where:
Base-Base interactions energy: -345.856
where: short stacking energy: -121.074
Base-Backbone interact. energy: 1.509
local terms energy: -110.527800
where:
bonds (distance) C4'-P energy: -19.400
bonds (distance) P-C4' energy: -23.699
flat angles C4'-P-C4' energy: -20.933
flat angles P-C4'-P energy: -16.086
tors. eta vs tors. theta energy: -30.409
Dist. restrs. and SS energy: 1.893 (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: 8
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -590.597971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.597971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.602658 (E_RNA)
where:
Base-Base interactions energy: -430.170
where: short stacking energy: -173.053
Base-Backbone interact. energy: -0.003
local terms energy: -160.429118
where:
bonds (distance) C4'-P energy: -28.194
bonds (distance) P-C4' energy: -28.814
flat angles C4'-P-C4' energy: -29.101
flat angles P-C4'-P energy: -24.121
tors. eta vs tors. theta energy: -50.200
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: 2, replica: 3
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -567.182136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.182136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.520139 (E_RNA)
where:
Base-Base interactions energy: -417.724
where: short stacking energy: -167.962
Base-Backbone interact. energy: -0.014
local terms energy: -149.782308
where:
bonds (distance) C4'-P energy: -27.084
bonds (distance) P-C4' energy: -22.636
flat angles C4'-P-C4' energy: -30.199
flat angles P-C4'-P energy: -21.550
tors. eta vs tors. theta energy: -48.314
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: 7
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -567.446516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.446516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.006649 (E_RNA)
where:
Base-Base interactions energy: -402.633
where: short stacking energy: -158.114
Base-Backbone interact. energy: -0.283
local terms energy: -165.090026
where:
bonds (distance) C4'-P energy: -28.697
bonds (distance) P-C4' energy: -30.509
flat angles C4'-P-C4' energy: -34.193
flat angles P-C4'-P energy: -22.290
tors. eta vs tors. theta energy: -49.401
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -562.380584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.380584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.629898 (E_RNA)
where:
Base-Base interactions energy: -411.686
where: short stacking energy: -159.041
Base-Backbone interact. energy: -0.028
local terms energy: -150.915552
where:
bonds (distance) C4'-P energy: -26.854
bonds (distance) P-C4' energy: -31.447
flat angles C4'-P-C4' energy: -26.198
flat angles P-C4'-P energy: -21.280
tors. eta vs tors. theta energy: -45.137
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: 1
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -552.761951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.761951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.767895 (E_RNA)
where:
Base-Base interactions energy: -409.089
where: short stacking energy: -157.446
Base-Backbone interact. energy: -0.130
local terms energy: -143.908578
where:
bonds (distance) C4'-P energy: -19.468
bonds (distance) P-C4' energy: -26.735
flat angles C4'-P-C4' energy: -29.699
flat angles P-C4'-P energy: -24.526
tors. eta vs tors. theta energy: -43.481
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -494.585979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.585979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.856164 (E_RNA)
where:
Base-Base interactions energy: -344.914
where: short stacking energy: -135.267
Base-Backbone interact. energy: 0.836
local terms energy: -151.778346
where:
bonds (distance) C4'-P energy: -27.389
bonds (distance) P-C4' energy: -32.419
flat angles C4'-P-C4' energy: -29.414
flat angles P-C4'-P energy: -22.043
tors. eta vs tors. theta energy: -40.513
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -483.974278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.974278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.850394 (E_RNA)
where:
Base-Base interactions energy: -367.483
where: short stacking energy: -134.747
Base-Backbone interact. energy: -0.362
local terms energy: -117.005554
where:
bonds (distance) C4'-P energy: -19.134
bonds (distance) P-C4' energy: -23.109
flat angles C4'-P-C4' energy: -21.625
flat angles P-C4'-P energy: -19.585
tors. eta vs tors. theta energy: -33.552
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: 8, replica: 10
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -498.709644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.709644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.022379 (E_RNA)
where:
Base-Base interactions energy: -384.354
where: short stacking energy: -141.514
Base-Backbone interact. energy: 1.746
local terms energy: -116.414302
where:
bonds (distance) C4'-P energy: -16.439
bonds (distance) P-C4' energy: -18.253
flat angles C4'-P-C4' energy: -32.191
flat angles P-C4'-P energy: -17.270
tors. eta vs tors. theta energy: -32.261
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: 432
Temperature: 1.300000
Total energy: -479.313828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.313828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.278588 (E_RNA)
where:
Base-Base interactions energy: -360.220
where: short stacking energy: -145.216
Base-Backbone interact. energy: -0.333
local terms energy: -119.724960
where:
bonds (distance) C4'-P energy: -9.444
bonds (distance) P-C4' energy: -24.195
flat angles C4'-P-C4' energy: -26.383
flat angles P-C4'-P energy: -21.077
tors. eta vs tors. theta energy: -38.626
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -459.660867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.660867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.803050 (E_RNA)
where:
Base-Base interactions energy: -346.745
where: short stacking energy: -130.008
Base-Backbone interact. energy: 2.506
local terms energy: -117.564014
where:
bonds (distance) C4'-P energy: -18.769
bonds (distance) P-C4' energy: -24.482
flat angles C4'-P-C4' energy: -22.991
flat angles P-C4'-P energy: -18.083
tors. eta vs tors. theta energy: -33.240
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: 8
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -589.438963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.438963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.782811 (E_RNA)
where:
Base-Base interactions energy: -430.183
where: short stacking energy: -173.722
Base-Backbone interact. energy: -0.310
local terms energy: -159.290099
where:
bonds (distance) C4'-P energy: -24.384
bonds (distance) P-C4' energy: -24.760
flat angles C4'-P-C4' energy: -34.311
flat angles P-C4'-P energy: -25.296
tors. eta vs tors. theta energy: -50.538
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -580.759262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.759262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.993892 (E_RNA)
where:
Base-Base interactions energy: -418.120
where: short stacking energy: -167.274
Base-Backbone interact. energy: -0.761
local terms energy: -163.543082
where:
bonds (distance) C4'-P energy: -23.786
bonds (distance) P-C4' energy: -33.127
flat angles C4'-P-C4' energy: -34.417
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -49.764
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -558.008361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.008361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.115947 (E_RNA)
where:
Base-Base interactions energy: -406.369
where: short stacking energy: -156.823
Base-Backbone interact. energy: -0.042
local terms energy: -151.704333
where:
bonds (distance) C4'-P energy: -26.607
bonds (distance) P-C4' energy: -21.167
flat angles C4'-P-C4' energy: -33.553
flat angles P-C4'-P energy: -25.359
tors. eta vs tors. theta energy: -45.019
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: 1
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -553.161995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.161995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.600645 (E_RNA)
where:
Base-Base interactions energy: -405.334
where: short stacking energy: -155.528
Base-Backbone interact. energy: -0.269
local terms energy: -147.997887
where:
bonds (distance) C4'-P energy: -26.951
bonds (distance) P-C4' energy: -26.150
flat angles C4'-P-C4' energy: -30.357
flat angles P-C4'-P energy: -20.599
tors. eta vs tors. theta energy: -43.941
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -553.324763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.324763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.474535 (E_RNA)
where:
Base-Base interactions energy: -392.384
where: short stacking energy: -154.252
Base-Backbone interact. energy: -0.004
local terms energy: -162.086644
where:
bonds (distance) C4'-P energy: -31.114
bonds (distance) P-C4' energy: -30.654
flat angles C4'-P-C4' energy: -29.526
flat angles P-C4'-P energy: -23.830
tors. eta vs tors. theta energy: -46.963
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -494.812014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.812014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.159684 (E_RNA)
where:
Base-Base interactions energy: -357.505
where: short stacking energy: -141.007
Base-Backbone interact. energy: 1.130
local terms energy: -141.132580
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -28.695
flat angles C4'-P-C4' energy: -29.010
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -39.191
Dist. restrs. and SS energy: 2.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -491.440128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.440128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.611211 (E_RNA)
where:
Base-Base interactions energy: -370.590
where: short stacking energy: -136.344
Base-Backbone interact. energy: -0.704
local terms energy: -120.317723
where:
bonds (distance) C4'-P energy: -19.155
bonds (distance) P-C4' energy: -28.249
flat angles C4'-P-C4' energy: -28.126
flat angles P-C4'-P energy: -13.870
tors. eta vs tors. theta energy: -30.918
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: 10
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -493.252065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.252065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.117840 (E_RNA)
where:
Base-Base interactions energy: -356.689
where: short stacking energy: -142.643
Base-Backbone interact. energy: 3.764
local terms energy: -144.192983
where:
bonds (distance) C4'-P energy: -19.892
bonds (distance) P-C4' energy: -29.754
flat angles C4'-P-C4' energy: -33.048
flat angles P-C4'-P energy: -21.659
tors. eta vs tors. theta energy: -39.841
Dist. restrs. and SS energy: 3.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -476.903903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.903903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.596835 (E_RNA)
where:
Base-Base interactions energy: -352.117
where: short stacking energy: -126.668
Base-Backbone interact. energy: 0.057
local terms energy: -125.536890
where:
bonds (distance) C4'-P energy: -31.819
bonds (distance) P-C4' energy: -21.040
flat angles C4'-P-C4' energy: -27.193
flat angles P-C4'-P energy: -17.773
tors. eta vs tors. theta energy: -27.712
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -458.900473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.900473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.942452 (E_RNA)
where:
Base-Base interactions energy: -342.753
where: short stacking energy: -135.092
Base-Backbone interact. energy: 4.427
local terms energy: -123.615686
where:
bonds (distance) C4'-P energy: -18.419
bonds (distance) P-C4' energy: -19.845
flat angles C4'-P-C4' energy: -25.011
flat angles P-C4'-P energy: -22.186
tors. eta vs tors. theta energy: -38.155
Dist. restrs. and SS energy: 3.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -583.857169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.857169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.971625 (E_RNA)
where:
Base-Base interactions energy: -422.139
where: short stacking energy: -170.046
Base-Backbone interact. energy: -0.028
local terms energy: -163.582134
where:
bonds (distance) C4'-P energy: -20.987
bonds (distance) P-C4' energy: -32.096
flat angles C4'-P-C4' energy: -36.013
flat angles P-C4'-P energy: -23.825
tors. eta vs tors. theta energy: -50.661
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -575.397696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.397696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.761809 (E_RNA)
where:
Base-Base interactions energy: -414.911
where: short stacking energy: -170.350
Base-Backbone interact. energy: -0.003
local terms energy: -160.847830
where:
bonds (distance) C4'-P energy: -26.000
bonds (distance) P-C4' energy: -27.159
flat angles C4'-P-C4' energy: -33.909
flat angles P-C4'-P energy: -24.383
tors. eta vs tors. theta energy: -49.396
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: 1
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -557.766576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.766576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.974045 (E_RNA)
where:
Base-Base interactions energy: -412.470
where: short stacking energy: -161.603
Base-Backbone interact. energy: -0.256
local terms energy: -146.280973
where:
bonds (distance) C4'-P energy: -23.034
bonds (distance) P-C4' energy: -29.289
flat angles C4'-P-C4' energy: -28.919
flat angles P-C4'-P energy: -19.635
tors. eta vs tors. theta energy: -45.403
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -567.068893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.068893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.502103 (E_RNA)
where:
Base-Base interactions energy: -407.701
where: short stacking energy: -158.218
Base-Backbone interact. energy: -0.003
local terms energy: -159.797414
where:
bonds (distance) C4'-P energy: -29.737
bonds (distance) P-C4' energy: -28.931
flat angles C4'-P-C4' energy: -34.698
flat angles P-C4'-P energy: -21.548
tors. eta vs tors. theta energy: -44.883
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: 434
Temperature: 1.100000
Total energy: -552.349528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.349528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.036832 (E_RNA)
where:
Base-Base interactions energy: -398.661
where: short stacking energy: -156.303
Base-Backbone interact. energy: -0.055
local terms energy: -154.320757
where:
bonds (distance) C4'-P energy: -25.459
bonds (distance) P-C4' energy: -27.420
flat angles C4'-P-C4' energy: -29.450
flat angles P-C4'-P energy: -26.256
tors. eta vs tors. theta energy: -45.735
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -486.998239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.998239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.003864 (E_RNA)
where:
Base-Base interactions energy: -357.425
where: short stacking energy: -136.118
Base-Backbone interact. energy: 0.046
local terms energy: -132.724173
where:
bonds (distance) C4'-P energy: -25.428
bonds (distance) P-C4' energy: -23.630
flat angles C4'-P-C4' energy: -30.509
flat angles P-C4'-P energy: -17.825
tors. eta vs tors. theta energy: -35.333
Dist. restrs. and SS energy: 2.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -511.488497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.488497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.590907 (E_RNA)
where:
Base-Base interactions energy: -386.110
where: short stacking energy: -143.151
Base-Backbone interact. energy: -0.332
local terms energy: -125.149090
where:
bonds (distance) C4'-P energy: -16.625
bonds (distance) P-C4' energy: -28.812
flat angles C4'-P-C4' energy: -27.545
flat angles P-C4'-P energy: -17.677
tors. eta vs tors. theta energy: -34.491
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: 9
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -458.245216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.245216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.862722 (E_RNA)
where:
Base-Base interactions energy: -341.711
where: short stacking energy: -120.425
Base-Backbone interact. energy: -0.820
local terms energy: -120.875257
where:
bonds (distance) C4'-P energy: -23.338
bonds (distance) P-C4' energy: -21.022
flat angles C4'-P-C4' energy: -23.629
flat angles P-C4'-P energy: -21.760
tors. eta vs tors. theta energy: -31.126
Dist. restrs. and SS energy: 3.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -467.919566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.919566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.574762 (E_RNA)
where:
Base-Base interactions energy: -350.553
where: short stacking energy: -135.841
Base-Backbone interact. energy: 2.098
local terms energy: -120.119338
where:
bonds (distance) C4'-P energy: -24.010
bonds (distance) P-C4' energy: -20.159
flat angles C4'-P-C4' energy: -26.369
flat angles P-C4'-P energy: -12.044
tors. eta vs tors. theta energy: -37.537
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -448.455033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.455033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.242094 (E_RNA)
where:
Base-Base interactions energy: -320.977
where: short stacking energy: -123.332
Base-Backbone interact. energy: 0.280
local terms energy: -130.545209
where:
bonds (distance) C4'-P energy: -22.240
bonds (distance) P-C4' energy: -30.597
flat angles C4'-P-C4' energy: -26.005
flat angles P-C4'-P energy: -19.016
tors. eta vs tors. theta energy: -32.686
Dist. restrs. and SS energy: 2.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -579.810464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.810464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.114988 (E_RNA)
where:
Base-Base interactions energy: -416.910
where: short stacking energy: -169.073
Base-Backbone interact. energy: -0.580
local terms energy: -162.720309
where:
bonds (distance) C4'-P energy: -25.907
bonds (distance) P-C4' energy: -28.274
flat angles C4'-P-C4' energy: -36.353
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -49.715
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -575.986184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.986184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.319574 (E_RNA)
where:
Base-Base interactions energy: -410.125
where: short stacking energy: -162.587
Base-Backbone interact. energy: -0.157
local terms energy: -166.037587
where:
bonds (distance) C4'-P energy: -30.294
bonds (distance) P-C4' energy: -29.794
flat angles C4'-P-C4' energy: -33.270
flat angles P-C4'-P energy: -26.695
tors. eta vs tors. theta energy: -45.985
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -562.242238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.242238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.316529 (E_RNA)
where:
Base-Base interactions energy: -414.109
where: short stacking energy: -159.958
Base-Backbone interact. energy: -0.025
local terms energy: -148.183096
where:
bonds (distance) C4'-P energy: -22.328
bonds (distance) P-C4' energy: -28.023
flat angles C4'-P-C4' energy: -31.557
flat angles P-C4'-P energy: -20.665
tors. eta vs tors. theta energy: -45.610
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -551.924585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.924585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.979597 (E_RNA)
where:
Base-Base interactions energy: -412.136
where: short stacking energy: -163.139
Base-Backbone interact. energy: -0.009
local terms energy: -139.834261
where:
bonds (distance) C4'-P energy: -22.462
bonds (distance) P-C4' energy: -20.017
flat angles C4'-P-C4' energy: -26.411
flat angles P-C4'-P energy: -22.812
tors. eta vs tors. theta energy: -48.133
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: 5, replica: 3
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -551.685633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.685633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.736493 (E_RNA)
where:
Base-Base interactions energy: -402.710
where: short stacking energy: -160.319
Base-Backbone interact. energy: -0.028
local terms energy: -148.998525
where:
bonds (distance) C4'-P energy: -24.704
bonds (distance) P-C4' energy: -28.605
flat angles C4'-P-C4' energy: -28.055
flat angles P-C4'-P energy: -21.605
tors. eta vs tors. theta energy: -46.030
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: 10
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -518.101683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.101683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.402100 (E_RNA)
where:
Base-Base interactions energy: -393.939
where: short stacking energy: -142.188
Base-Backbone interact. energy: 3.030
local terms energy: -127.492323
where:
bonds (distance) C4'-P energy: -19.275
bonds (distance) P-C4' energy: -25.840
flat angles C4'-P-C4' energy: -26.160
flat angles P-C4'-P energy: -19.682
tors. eta vs tors. theta energy: -36.535
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: 435
Temperature: 1.200000
Total energy: -467.358441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.358441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.250485 (E_RNA)
where:
Base-Base interactions energy: -333.869
where: short stacking energy: -133.915
Base-Backbone interact. energy: 0.676
local terms energy: -138.963660
where:
bonds (distance) C4'-P energy: -20.693
bonds (distance) P-C4' energy: -30.084
flat angles C4'-P-C4' energy: -33.753
flat angles P-C4'-P energy: -17.594
tors. eta vs tors. theta energy: -36.839
Dist. restrs. and SS energy: 3.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -491.374478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.374478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.802418 (E_RNA)
where:
Base-Base interactions energy: -371.705
where: short stacking energy: -136.768
Base-Backbone interact. energy: -0.493
local terms energy: -119.604910
where:
bonds (distance) C4'-P energy: -28.199
bonds (distance) P-C4' energy: -18.987
flat angles C4'-P-C4' energy: -22.447
flat angles P-C4'-P energy: -14.660
tors. eta vs tors. theta energy: -35.312
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -436.099817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.099817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.350826 (E_RNA)
where:
Base-Base interactions energy: -339.414
where: short stacking energy: -122.588
Base-Backbone interact. energy: -0.353
local terms energy: -104.583600
where:
bonds (distance) C4'-P energy: -21.843
bonds (distance) P-C4' energy: -13.222
flat angles C4'-P-C4' energy: -26.569
flat angles P-C4'-P energy: -16.540
tors. eta vs tors. theta energy: -26.411
Dist. restrs. and SS energy: 8.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -473.634267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.634267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.278617 (E_RNA)
where:
Base-Base interactions energy: -346.514
where: short stacking energy: -136.450
Base-Backbone interact. energy: -1.459
local terms energy: -126.305360
where:
bonds (distance) C4'-P energy: -16.326
bonds (distance) P-C4' energy: -28.960
flat angles C4'-P-C4' energy: -22.833
flat angles P-C4'-P energy: -22.777
tors. eta vs tors. theta energy: -35.410
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: 1, replica: 8
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -582.959167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.959167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.068611 (E_RNA)
where:
Base-Base interactions energy: -418.278
where: short stacking energy: -167.823
Base-Backbone interact. energy: -0.249
local terms energy: -164.542372
where:
bonds (distance) C4'-P energy: -26.243
bonds (distance) P-C4' energy: -30.872
flat angles C4'-P-C4' energy: -35.678
flat angles P-C4'-P energy: -20.638
tors. eta vs tors. theta energy: -51.111
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -580.573311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.573311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.667147 (E_RNA)
where:
Base-Base interactions energy: -407.070
where: short stacking energy: -165.121
Base-Backbone interact. energy: -0.173
local terms energy: -173.424579
where:
bonds (distance) C4'-P energy: -33.410
bonds (distance) P-C4' energy: -29.704
flat angles C4'-P-C4' energy: -32.647
flat angles P-C4'-P energy: -24.797
tors. eta vs tors. theta energy: -52.866
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: 4
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -565.752147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.752147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.050575 (E_RNA)
where:
Base-Base interactions energy: -408.533
where: short stacking energy: -153.263
Base-Backbone interact. energy: -0.007
local terms energy: -157.511071
where:
bonds (distance) C4'-P energy: -23.947
bonds (distance) P-C4' energy: -28.667
flat angles C4'-P-C4' energy: -30.461
flat angles P-C4'-P energy: -23.254
tors. eta vs tors. theta energy: -51.182
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -566.761412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.761412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.867429 (E_RNA)
where:
Base-Base interactions energy: -410.677
where: short stacking energy: -162.310
Base-Backbone interact. energy: -0.350
local terms energy: -155.840493
where:
bonds (distance) C4'-P energy: -21.555
bonds (distance) P-C4' energy: -26.110
flat angles C4'-P-C4' energy: -34.659
flat angles P-C4'-P energy: -26.031
tors. eta vs tors. theta energy: -47.486
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: 3
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -546.092448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.092448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.371716 (E_RNA)
where:
Base-Base interactions energy: -397.358
where: short stacking energy: -155.936
Base-Backbone interact. energy: -0.159
local terms energy: -148.854471
where:
bonds (distance) C4'-P energy: -27.547
bonds (distance) P-C4' energy: -26.463
flat angles C4'-P-C4' energy: -30.136
flat angles P-C4'-P energy: -17.904
tors. eta vs tors. theta energy: -46.804
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: 10
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -513.720737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.720737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.040783 (E_RNA)
where:
Base-Base interactions energy: -389.265
where: short stacking energy: -142.952
Base-Backbone interact. energy: 1.403
local terms energy: -126.179006
where:
bonds (distance) C4'-P energy: -13.396
bonds (distance) P-C4' energy: -23.881
flat angles C4'-P-C4' energy: -28.801
flat angles P-C4'-P energy: -22.795
tors. eta vs tors. theta energy: -37.306
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: 5
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -498.403399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.403399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.965544 (E_RNA)
where:
Base-Base interactions energy: -371.053
where: short stacking energy: -144.174
Base-Backbone interact. energy: 1.281
local terms energy: -129.194355
where:
bonds (distance) C4'-P energy: -15.642
bonds (distance) P-C4' energy: -23.125
flat angles C4'-P-C4' energy: -34.906
flat angles P-C4'-P energy: -14.791
tors. eta vs tors. theta energy: -40.731
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: 8, replica: 2
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -489.464163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.464163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.166111 (E_RNA)
where:
Base-Base interactions energy: -355.211
where: short stacking energy: -132.083
Base-Backbone interact. energy: 1.553
local terms energy: -136.508268
where:
bonds (distance) C4'-P energy: -21.754
bonds (distance) P-C4' energy: -24.840
flat angles C4'-P-C4' energy: -31.883
flat angles P-C4'-P energy: -22.760
tors. eta vs tors. theta energy: -35.271
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: 9
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -481.000421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.000421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.637036 (E_RNA)
where:
Base-Base interactions energy: -365.965
where: short stacking energy: -136.628
Base-Backbone interact. energy: -0.835
local terms energy: -121.728486
where:
bonds (distance) C4'-P energy: -19.776
bonds (distance) P-C4' energy: -25.019
flat angles C4'-P-C4' energy: -24.578
flat angles P-C4'-P energy: -20.703
tors. eta vs tors. theta energy: -31.652
Dist. restrs. and SS energy: 6.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -470.738127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.738127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.661971 (E_RNA)
where:
Base-Base interactions energy: -354.944
where: short stacking energy: -135.583
Base-Backbone interact. energy: -0.095
local terms energy: -117.622953
where:
bonds (distance) C4'-P energy: -21.760
bonds (distance) P-C4' energy: -20.646
flat angles C4'-P-C4' energy: -23.440
flat angles P-C4'-P energy: -18.274
tors. eta vs tors. theta energy: -33.503
Dist. restrs. and SS energy: 1.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -592.911539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.911539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.992950 (E_RNA)
where:
Base-Base interactions energy: -418.606
where: short stacking energy: -169.375
Base-Backbone interact. energy: -0.669
local terms energy: -173.718254
where:
bonds (distance) C4'-P energy: -28.733
bonds (distance) P-C4' energy: -30.323
flat angles C4'-P-C4' energy: -36.294
flat angles P-C4'-P energy: -27.028
tors. eta vs tors. theta energy: -51.340
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -580.595840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.595840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.813595 (E_RNA)
where:
Base-Base interactions energy: -418.637
where: short stacking energy: -170.746
Base-Backbone interact. energy: -0.013
local terms energy: -162.162985
where:
bonds (distance) C4'-P energy: -25.035
bonds (distance) P-C4' energy: -29.262
flat angles C4'-P-C4' energy: -27.561
flat angles P-C4'-P energy: -28.439
tors. eta vs tors. theta energy: -51.866
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -574.628538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.628538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.785271 (E_RNA)
where:
Base-Base interactions energy: -412.934
where: short stacking energy: -159.945
Base-Backbone interact. energy: -0.058
local terms energy: -161.792823
where:
bonds (distance) C4'-P energy: -27.016
bonds (distance) P-C4' energy: -32.112
flat angles C4'-P-C4' energy: -34.684
flat angles P-C4'-P energy: -20.246
tors. eta vs tors. theta energy: -47.735
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -564.340071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.340071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.740813 (E_RNA)
where:
Base-Base interactions energy: -416.662
where: short stacking energy: -165.075
Base-Backbone interact. energy: -0.013
local terms energy: -148.065288
where:
bonds (distance) C4'-P energy: -24.468
bonds (distance) P-C4' energy: -26.902
flat angles C4'-P-C4' energy: -27.889
flat angles P-C4'-P energy: -17.706
tors. eta vs tors. theta energy: -51.101
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: 3
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -538.889203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.889203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.135624 (E_RNA)
where:
Base-Base interactions energy: -396.852
where: short stacking energy: -157.146
Base-Backbone interact. energy: -0.044
local terms energy: -142.239170
where:
bonds (distance) C4'-P energy: -25.885
bonds (distance) P-C4' energy: -18.052
flat angles C4'-P-C4' energy: -30.211
flat angles P-C4'-P energy: -20.450
tors. eta vs tors. theta energy: -47.641
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: 10
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -519.606788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.606788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.415123 (E_RNA)
where:
Base-Base interactions energy: -377.504
where: short stacking energy: -139.714
Base-Backbone interact. energy: -0.251
local terms energy: -142.660094
where:
bonds (distance) C4'-P energy: -20.955
bonds (distance) P-C4' energy: -30.008
flat angles C4'-P-C4' energy: -31.215
flat angles P-C4'-P energy: -21.111
tors. eta vs tors. theta energy: -39.371
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: 7, replica: 5
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -507.919779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.919779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.656037 (E_RNA)
where:
Base-Base interactions energy: -373.163
where: short stacking energy: -135.613
Base-Backbone interact. energy: -0.168
local terms energy: -135.324482
where:
bonds (distance) C4'-P energy: -28.557
bonds (distance) P-C4' energy: -23.194
flat angles C4'-P-C4' energy: -29.089
flat angles P-C4'-P energy: -20.002
tors. eta vs tors. theta energy: -34.482
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -489.544009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.544009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.040817 (E_RNA)
where:
Base-Base interactions energy: -354.943
where: short stacking energy: -131.838
Base-Backbone interact. energy: 0.135
local terms energy: -139.114551
where:
bonds (distance) C4'-P energy: -24.413
bonds (distance) P-C4' energy: -22.990
flat angles C4'-P-C4' energy: -29.827
flat angles P-C4'-P energy: -21.216
tors. eta vs tors. theta energy: -40.668
Dist. restrs. and SS energy: 1.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.882 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -474.407756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.407756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.464899 (E_RNA)
where:
Base-Base interactions energy: -368.595
where: short stacking energy: -128.936
Base-Backbone interact. energy: -1.350
local terms energy: -105.520386
where:
bonds (distance) C4'-P energy: -21.528
bonds (distance) P-C4' energy: -10.434
flat angles C4'-P-C4' energy: -20.942
flat angles P-C4'-P energy: -19.873
tors. eta vs tors. theta energy: -32.745
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -454.429207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.429207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.333424 (E_RNA)
where:
Base-Base interactions energy: -336.270
where: short stacking energy: -127.194
Base-Backbone interact. energy: -0.469
local terms energy: -121.593616
where:
bonds (distance) C4'-P energy: -21.321
bonds (distance) P-C4' energy: -23.463
flat angles C4'-P-C4' energy: -17.207
flat angles P-C4'-P energy: -22.029
tors. eta vs tors. theta energy: -37.574
Dist. restrs. and SS energy: 3.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -585.896990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.896990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.138904 (E_RNA)
where:
Base-Base interactions energy: -416.761
where: short stacking energy: -165.051
Base-Backbone interact. energy: -0.814
local terms energy: -168.564034
where:
bonds (distance) C4'-P energy: -31.224
bonds (distance) P-C4' energy: -27.173
flat angles C4'-P-C4' energy: -33.167
flat angles P-C4'-P energy: -26.355
tors. eta vs tors. theta energy: -50.644
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -587.567482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.567482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.814643 (E_RNA)
where:
Base-Base interactions energy: -427.716
where: short stacking energy: -170.289
Base-Backbone interact. energy: -0.001
local terms energy: -160.097567
where:
bonds (distance) C4'-P energy: -25.120
bonds (distance) P-C4' energy: -28.019
flat angles C4'-P-C4' energy: -33.635
flat angles P-C4'-P energy: -25.112
tors. eta vs tors. theta energy: -48.211
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: 1
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -568.123397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.123397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.170701 (E_RNA)
where:
Base-Base interactions energy: -408.036
where: short stacking energy: -156.900
Base-Backbone interact. energy: -0.002
local terms energy: -160.133205
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -29.966
flat angles C4'-P-C4' energy: -32.545
flat angles P-C4'-P energy: -23.309
tors. eta vs tors. theta energy: -47.743
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -571.146802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.146802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.649406 (E_RNA)
where:
Base-Base interactions energy: -411.728
where: short stacking energy: -159.388
Base-Backbone interact. energy: -0.176
local terms energy: -160.368471
where:
bonds (distance) C4'-P energy: -29.305
bonds (distance) P-C4' energy: -29.579
flat angles C4'-P-C4' energy: -31.450
flat angles P-C4'-P energy: -21.957
tors. eta vs tors. theta energy: -48.078
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -514.143634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.143634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.050854 (E_RNA)
where:
Base-Base interactions energy: -380.940
where: short stacking energy: -143.563
Base-Backbone interact. energy: 0.588
local terms energy: -134.698784
where:
bonds (distance) C4'-P energy: -25.139
bonds (distance) P-C4' energy: -23.981
flat angles C4'-P-C4' energy: -30.527
flat angles P-C4'-P energy: -19.690
tors. eta vs tors. theta energy: -35.363
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -546.481118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.481118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.956592 (E_RNA)
where:
Base-Base interactions energy: -401.256
where: short stacking energy: -155.165
Base-Backbone interact. energy: -0.001
local terms energy: -145.699274
where:
bonds (distance) C4'-P energy: -21.923
bonds (distance) P-C4' energy: -25.685
flat angles C4'-P-C4' energy: -29.423
flat angles P-C4'-P energy: -22.405
tors. eta vs tors. theta energy: -46.263
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: 5
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -482.191888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.191888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.899136 (E_RNA)
where:
Base-Base interactions energy: -361.899
where: short stacking energy: -130.339
Base-Backbone interact. energy: 2.812
local terms energy: -124.811898
where:
bonds (distance) C4'-P energy: -20.817
bonds (distance) P-C4' energy: -22.776
flat angles C4'-P-C4' energy: -26.501
flat angles P-C4'-P energy: -21.361
tors. eta vs tors. theta energy: -33.356
Dist. restrs. and SS energy: 1.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -476.814485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.814485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.129973 (E_RNA)
where:
Base-Base interactions energy: -349.165
where: short stacking energy: -124.462
Base-Backbone interact. energy: 0.592
local terms energy: -128.895466
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -24.114
flat angles C4'-P-C4' energy: -24.548
flat angles P-C4'-P energy: -18.776
tors. eta vs tors. theta energy: -36.146
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -484.738778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.738778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.841515 (E_RNA)
where:
Base-Base interactions energy: -344.352
where: short stacking energy: -128.804
Base-Backbone interact. energy: 0.260
local terms energy: -143.749462
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -27.916
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -21.973
tors. eta vs tors. theta energy: -35.086
Dist. restrs. and SS energy: 3.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -478.724307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.724307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.721049 (E_RNA)
where:
Base-Base interactions energy: -345.377
where: short stacking energy: -131.367
Base-Backbone interact. energy: -1.685
local terms energy: -134.658831
where:
bonds (distance) C4'-P energy: -29.247
bonds (distance) P-C4' energy: -23.755
flat angles C4'-P-C4' energy: -32.440
flat angles P-C4'-P energy: -15.350
tors. eta vs tors. theta energy: -33.867
Dist. restrs. and SS energy: 2.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -591.932776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.932776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.110553 (E_RNA)
where:
Base-Base interactions energy: -427.511
where: short stacking energy: -168.421
Base-Backbone interact. energy: -0.005
local terms energy: -164.594834
where:
bonds (distance) C4'-P energy: -28.046
bonds (distance) P-C4' energy: -28.958
flat angles C4'-P-C4' energy: -33.276
flat angles P-C4'-P energy: -22.691
tors. eta vs tors. theta energy: -51.623
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: 4
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -574.604481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.604481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.950940 (E_RNA)
where:
Base-Base interactions energy: -414.906
where: short stacking energy: -165.703
Base-Backbone interact. energy: -0.004
local terms energy: -160.041070
where:
bonds (distance) C4'-P energy: -27.414
bonds (distance) P-C4' energy: -26.392
flat angles C4'-P-C4' energy: -35.892
flat angles P-C4'-P energy: -24.102
tors. eta vs tors. theta energy: -46.241
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -563.516283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.516283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.827182 (E_RNA)
where:
Base-Base interactions energy: -410.218
where: short stacking energy: -161.214
Base-Backbone interact. energy: -0.875
local terms energy: -152.734077
where:
bonds (distance) C4'-P energy: -25.537
bonds (distance) P-C4' energy: -30.726
flat angles C4'-P-C4' energy: -31.483
flat angles P-C4'-P energy: -20.734
tors. eta vs tors. theta energy: -44.255
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: 7
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -569.957221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.957221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.255842 (E_RNA)
where:
Base-Base interactions energy: -416.433
where: short stacking energy: -168.838
Base-Backbone interact. energy: -0.002
local terms energy: -153.820704
where:
bonds (distance) C4'-P energy: -24.818
bonds (distance) P-C4' energy: -24.529
flat angles C4'-P-C4' energy: -31.101
flat angles P-C4'-P energy: -24.550
tors. eta vs tors. theta energy: -48.822
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -512.415141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.415141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.986690 (E_RNA)
where:
Base-Base interactions energy: -382.230
where: short stacking energy: -147.805
Base-Backbone interact. energy: 2.017
local terms energy: -132.773594
where:
bonds (distance) C4'-P energy: -17.737
bonds (distance) P-C4' energy: -27.218
flat angles C4'-P-C4' energy: -27.851
flat angles P-C4'-P energy: -21.937
tors. eta vs tors. theta energy: -38.031
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -544.004349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.004349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.145261 (E_RNA)
where:
Base-Base interactions energy: -399.318
where: short stacking energy: -155.751
Base-Backbone interact. energy: -0.043
local terms energy: -144.784848
where:
bonds (distance) C4'-P energy: -20.898
bonds (distance) P-C4' energy: -26.838
flat angles C4'-P-C4' energy: -30.816
flat angles P-C4'-P energy: -21.936
tors. eta vs tors. theta energy: -44.296
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -485.971915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.971915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.553031 (E_RNA)
where:
Base-Base interactions energy: -355.505
where: short stacking energy: -131.727
Base-Backbone interact. energy: -0.147
local terms energy: -134.900138
where:
bonds (distance) C4'-P energy: -26.472
bonds (distance) P-C4' energy: -23.174
flat angles C4'-P-C4' energy: -26.108
flat angles P-C4'-P energy: -22.343
tors. eta vs tors. theta energy: -36.803
Dist. restrs. and SS energy: 4.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -482.119891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.119891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.130125 (E_RNA)
where:
Base-Base interactions energy: -364.716
where: short stacking energy: -134.684
Base-Backbone interact. energy: -0.383
local terms energy: -119.031159
where:
bonds (distance) C4'-P energy: -21.830
bonds (distance) P-C4' energy: -25.484
flat angles C4'-P-C4' energy: -30.376
flat angles P-C4'-P energy: -5.516
tors. eta vs tors. theta energy: -35.826
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -476.817165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.817165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.478198 (E_RNA)
where:
Base-Base interactions energy: -344.805
where: short stacking energy: -125.788
Base-Backbone interact. energy: -0.173
local terms energy: -133.014376
where:
bonds (distance) C4'-P energy: -28.401
bonds (distance) P-C4' energy: -23.491
flat angles C4'-P-C4' energy: -27.455
flat angles P-C4'-P energy: -20.889
tors. eta vs tors. theta energy: -32.779
Dist. restrs. and SS energy: 0.661 (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: 9
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -467.825322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.825322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.903224 (E_RNA)
where:
Base-Base interactions energy: -350.205
where: short stacking energy: -133.074
Base-Backbone interact. energy: -1.230
local terms energy: -120.468988
where:
bonds (distance) C4'-P energy: -23.602
bonds (distance) P-C4' energy: -22.761
flat angles C4'-P-C4' energy: -19.776
flat angles P-C4'-P energy: -20.857
tors. eta vs tors. theta energy: -33.472
Dist. restrs. and SS energy: 4.078 (S_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: 440
Temperature: 0.900000
Total energy: -606.452443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.452443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.564912 (E_RNA)
where:
Base-Base interactions energy: -435.820
where: short stacking energy: -175.837
Base-Backbone interact. energy: -0.041
local terms energy: -170.704033
where:
bonds (distance) C4'-P energy: -28.765
bonds (distance) P-C4' energy: -27.839
flat angles C4'-P-C4' energy: -36.920
flat angles P-C4'-P energy: -27.080
tors. eta vs tors. theta energy: -50.100
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -579.581178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.581178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.788135 (E_RNA)
where:
Base-Base interactions energy: -419.913
where: short stacking energy: -170.833
Base-Backbone interact. energy: -0.001
local terms energy: -159.873778
where:
bonds (distance) C4'-P energy: -22.099
bonds (distance) P-C4' energy: -31.892
flat angles C4'-P-C4' energy: -32.085
flat angles P-C4'-P energy: -22.664
tors. eta vs tors. theta energy: -51.134
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: 1
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -579.427088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.427088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.851906 (E_RNA)
where:
Base-Base interactions energy: -413.882
where: short stacking energy: -163.865
Base-Backbone interact. energy: -0.003
local terms energy: -165.967800
where:
bonds (distance) C4'-P energy: -32.473
bonds (distance) P-C4' energy: -30.876
flat angles C4'-P-C4' energy: -29.357
flat angles P-C4'-P energy: -23.735
tors. eta vs tors. theta energy: -49.527
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: 7
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -569.758808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.758808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.960823 (E_RNA)
where:
Base-Base interactions energy: -419.115
where: short stacking energy: -161.697
Base-Backbone interact. energy: -0.324
local terms energy: -151.125235
where:
bonds (distance) C4'-P energy: -25.095
bonds (distance) P-C4' energy: -22.555
flat angles C4'-P-C4' energy: -31.359
flat angles P-C4'-P energy: -23.547
tors. eta vs tors. theta energy: -48.569
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -551.575617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.575617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.219396 (E_RNA)
where:
Base-Base interactions energy: -399.183
where: short stacking energy: -154.740
Base-Backbone interact. energy: -0.258
local terms energy: -152.778270
where:
bonds (distance) C4'-P energy: -24.154
bonds (distance) P-C4' energy: -27.560
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -22.373
tors. eta vs tors. theta energy: -47.692
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -516.922187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.922187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.179809 (E_RNA)
where:
Base-Base interactions energy: -376.540
where: short stacking energy: -137.498
Base-Backbone interact. energy: 1.074
local terms energy: -141.713387
where:
bonds (distance) C4'-P energy: -23.957
bonds (distance) P-C4' energy: -30.316
flat angles C4'-P-C4' energy: -30.685
flat angles P-C4'-P energy: -20.318
tors. eta vs tors. theta energy: -36.437
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: 6
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -502.200201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.200201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.912083 (E_RNA)
where:
Base-Base interactions energy: -377.147
where: short stacking energy: -134.862
Base-Backbone interact. energy: 0.497
local terms energy: -126.262105
where:
bonds (distance) C4'-P energy: -18.866
bonds (distance) P-C4' energy: -23.933
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -16.725
tors. eta vs tors. theta energy: -36.729
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -471.363088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.363088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.417214 (E_RNA)
where:
Base-Base interactions energy: -340.641
where: short stacking energy: -122.496
Base-Backbone interact. energy: -0.807
local terms energy: -131.969556
where:
bonds (distance) C4'-P energy: -25.144
bonds (distance) P-C4' energy: -26.000
flat angles C4'-P-C4' energy: -26.070
flat angles P-C4'-P energy: -18.108
tors. eta vs tors. theta energy: -36.648
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -491.425834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.425834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.773374 (E_RNA)
where:
Base-Base interactions energy: -358.008
where: short stacking energy: -132.553
Base-Backbone interact. energy: -1.013
local terms energy: -133.752136
where:
bonds (distance) C4'-P energy: -21.315
bonds (distance) P-C4' energy: -25.750
flat angles C4'-P-C4' energy: -29.992
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -35.464
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: 2
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -457.918527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.918527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.607247 (E_RNA)
where:
Base-Base interactions energy: -334.094
where: short stacking energy: -115.495
Base-Backbone interact. energy: -0.400
local terms energy: -126.019296
where:
bonds (distance) C4'-P energy: -22.956
bonds (distance) P-C4' energy: -27.285
flat angles C4'-P-C4' energy: -25.674
flat angles P-C4'-P energy: -17.522
tors. eta vs tors. theta energy: -32.583
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -588.269312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.269312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.499482 (E_RNA)
where:
Base-Base interactions energy: -425.490
where: short stacking energy: -169.152
Base-Backbone interact. energy: -0.127
local terms energy: -162.882476
where:
bonds (distance) C4'-P energy: -21.729
bonds (distance) P-C4' energy: -33.458
flat angles C4'-P-C4' energy: -33.859
flat angles P-C4'-P energy: -25.754
tors. eta vs tors. theta energy: -48.083
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: 441
Temperature: 0.950000
Total energy: -581.545783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.545783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.697317 (E_RNA)
where:
Base-Base interactions energy: -422.558
where: short stacking energy: -169.462
Base-Backbone interact. energy: -0.030
local terms energy: -159.109134
where:
bonds (distance) C4'-P energy: -27.368
bonds (distance) P-C4' energy: -26.992
flat angles C4'-P-C4' energy: -33.111
flat angles P-C4'-P energy: -24.673
tors. eta vs tors. theta energy: -46.966
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: 441
Temperature: 1.000000
Total energy: -571.655006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.655006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.999292 (E_RNA)
where:
Base-Base interactions energy: -417.171
where: short stacking energy: -166.961
Base-Backbone interact. energy: -0.561
local terms energy: -154.267941
where:
bonds (distance) C4'-P energy: -30.573
bonds (distance) P-C4' energy: -22.894
flat angles C4'-P-C4' energy: -28.767
flat angles P-C4'-P energy: -22.159
tors. eta vs tors. theta energy: -49.875
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: 441
Temperature: 1.050000
Total energy: -572.457379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.457379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.665314 (E_RNA)
where:
Base-Base interactions energy: -414.402
where: short stacking energy: -167.127
Base-Backbone interact. energy: -0.006
local terms energy: -158.257214
where:
bonds (distance) C4'-P energy: -31.062
bonds (distance) P-C4' energy: -24.409
flat angles C4'-P-C4' energy: -28.380
flat angles P-C4'-P energy: -22.497
tors. eta vs tors. theta energy: -51.910
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: 7
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -553.837546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.837546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.131615 (E_RNA)
where:
Base-Base interactions energy: -409.844
where: short stacking energy: -159.445
Base-Backbone interact. energy: -0.002
local terms energy: -145.026383
where:
bonds (distance) C4'-P energy: -24.897
bonds (distance) P-C4' energy: -24.217
flat angles C4'-P-C4' energy: -27.172
flat angles P-C4'-P energy: -19.948
tors. eta vs tors. theta energy: -48.793
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -493.696210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.696210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.585799 (E_RNA)
where:
Base-Base interactions energy: -366.190
where: short stacking energy: -137.472
Base-Backbone interact. energy: -0.591
local terms energy: -128.805216
where:
bonds (distance) C4'-P energy: -20.682
bonds (distance) P-C4' energy: -21.157
flat angles C4'-P-C4' energy: -30.393
flat angles P-C4'-P energy: -21.857
tors. eta vs tors. theta energy: -34.715
Dist. restrs. and SS energy: 1.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -488.719251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.719251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.129209 (E_RNA)
where:
Base-Base interactions energy: -351.747
where: short stacking energy: -135.490
Base-Backbone interact. energy: -0.822
local terms energy: -138.560139
where:
bonds (distance) C4'-P energy: -29.127
bonds (distance) P-C4' energy: -28.290
flat angles C4'-P-C4' energy: -26.392
flat angles P-C4'-P energy: -20.061
tors. eta vs tors. theta energy: -34.690
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: 8, replica: 5
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -482.518262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.518262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.513425 (E_RNA)
where:
Base-Base interactions energy: -362.097
where: short stacking energy: -138.404
Base-Backbone interact. energy: 1.107
local terms energy: -126.523433
where:
bonds (distance) C4'-P energy: -25.561
bonds (distance) P-C4' energy: -19.461
flat angles C4'-P-C4' energy: -22.732
flat angles P-C4'-P energy: -23.812
tors. eta vs tors. theta energy: -34.958
Dist. restrs. and SS energy: 4.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -480.194940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.194940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.542805 (E_RNA)
where:
Base-Base interactions energy: -355.116
where: short stacking energy: -122.156
Base-Backbone interact. energy: -0.448
local terms energy: -124.978278
where:
bonds (distance) C4'-P energy: -20.598
bonds (distance) P-C4' energy: -22.668
flat angles C4'-P-C4' energy: -24.507
flat angles P-C4'-P energy: -20.963
tors. eta vs tors. theta energy: -36.242
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: 2
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -448.046054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.046054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.273856 (E_RNA)
where:
Base-Base interactions energy: -335.124
where: short stacking energy: -127.296
Base-Backbone interact. energy: -0.136
local terms energy: -115.348746
where:
bonds (distance) C4'-P energy: -22.487
bonds (distance) P-C4' energy: -20.354
flat angles C4'-P-C4' energy: -23.515
flat angles P-C4'-P energy: -13.918
tors. eta vs tors. theta energy: -35.073
Dist. restrs. and SS energy: 2.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -588.951641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.951641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.033463 (E_RNA)
where:
Base-Base interactions energy: -427.183
where: short stacking energy: -171.169
Base-Backbone interact. energy: -0.000
local terms energy: -161.849546
where:
bonds (distance) C4'-P energy: -24.473
bonds (distance) P-C4' energy: -26.076
flat angles C4'-P-C4' energy: -33.307
flat angles P-C4'-P energy: -25.631
tors. eta vs tors. theta energy: -52.363
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: 2, replica: 8
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -577.015140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.015140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.105427 (E_RNA)
where:
Base-Base interactions energy: -421.907
where: short stacking energy: -166.043
Base-Backbone interact. energy: -0.585
local terms energy: -154.613114
where:
bonds (distance) C4'-P energy: -26.669
bonds (distance) P-C4' energy: -27.966
flat angles C4'-P-C4' energy: -30.178
flat angles P-C4'-P energy: -23.029
tors. eta vs tors. theta energy: -46.771
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: 4
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -575.188078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.188078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.273155 (E_RNA)
where:
Base-Base interactions energy: -418.921
where: short stacking energy: -164.744
Base-Backbone interact. energy: -0.003
local terms energy: -156.469230
where:
bonds (distance) C4'-P energy: -16.738
bonds (distance) P-C4' energy: -34.080
flat angles C4'-P-C4' energy: -31.512
flat angles P-C4'-P energy: -26.970
tors. eta vs tors. theta energy: -47.169
Dist. restrs. and SS energy: 0.085 (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: 3
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -562.736272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.736272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.840764 (E_RNA)
where:
Base-Base interactions energy: -411.734
where: short stacking energy: -158.639
Base-Backbone interact. energy: -0.001
local terms energy: -151.105674
where:
bonds (distance) C4'-P energy: -23.813
bonds (distance) P-C4' energy: -30.716
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -21.507
tors. eta vs tors. theta energy: -45.622
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: 5, replica: 10
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -500.168401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.168401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.734533 (E_RNA)
where:
Base-Base interactions energy: -374.388
where: short stacking energy: -141.669
Base-Backbone interact. energy: -0.788
local terms energy: -125.558331
where:
bonds (distance) C4'-P energy: -17.358
bonds (distance) P-C4' energy: -24.315
flat angles C4'-P-C4' energy: -28.823
flat angles P-C4'-P energy: -18.402
tors. eta vs tors. theta energy: -36.660
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: 7
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -544.763792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.763792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.970997 (E_RNA)
where:
Base-Base interactions energy: -399.620
where: short stacking energy: -151.775
Base-Backbone interact. energy: -0.041
local terms energy: -145.310071
where:
bonds (distance) C4'-P energy: -22.616
bonds (distance) P-C4' energy: -27.746
flat angles C4'-P-C4' energy: -29.803
flat angles P-C4'-P energy: -19.776
tors. eta vs tors. theta energy: -45.369
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: 7, replica: 5
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -480.657580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.657580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.244888 (E_RNA)
where:
Base-Base interactions energy: -359.239
where: short stacking energy: -132.446
Base-Backbone interact. energy: 0.270
local terms energy: -122.275631
where:
bonds (distance) C4'-P energy: -18.785
bonds (distance) P-C4' energy: -24.824
flat angles C4'-P-C4' energy: -23.047
flat angles P-C4'-P energy: -19.607
tors. eta vs tors. theta energy: -36.012
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: 8, replica: 6
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -491.276542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.276542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.938133 (E_RNA)
where:
Base-Base interactions energy: -360.021
where: short stacking energy: -133.694
Base-Backbone interact. energy: -0.828
local terms energy: -133.090021
where:
bonds (distance) C4'-P energy: -19.637
bonds (distance) P-C4' energy: -32.569
flat angles C4'-P-C4' energy: -22.094
flat angles P-C4'-P energy: -22.991
tors. eta vs tors. theta energy: -35.798
Dist. restrs. and SS energy: 2.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -491.439092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.439092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.223872 (E_RNA)
where:
Base-Base interactions energy: -353.215
where: short stacking energy: -134.888
Base-Backbone interact. energy: -0.395
local terms energy: -138.614338
where:
bonds (distance) C4'-P energy: -25.427
bonds (distance) P-C4' energy: -31.954
flat angles C4'-P-C4' energy: -24.509
flat angles P-C4'-P energy: -20.594
tors. eta vs tors. theta energy: -36.130
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -457.712646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.712646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.684217 (E_RNA)
where:
Base-Base interactions energy: -338.541
where: short stacking energy: -120.784
Base-Backbone interact. energy: 0.192
local terms energy: -120.744666
where:
bonds (distance) C4'-P energy: -20.372
bonds (distance) P-C4' energy: -22.232
flat angles C4'-P-C4' energy: -26.427
flat angles P-C4'-P energy: -17.766
tors. eta vs tors. theta energy: -33.947
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -589.546000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.546000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.767020 (E_RNA)
where:
Base-Base interactions energy: -418.159
where: short stacking energy: -163.169
Base-Backbone interact. energy: -0.043
local terms energy: -171.565291
where:
bonds (distance) C4'-P energy: -29.074
bonds (distance) P-C4' energy: -32.699
flat angles C4'-P-C4' energy: -34.276
flat angles P-C4'-P energy: -26.947
tors. eta vs tors. theta energy: -48.568
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: 8
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -578.259940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.259940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.709622 (E_RNA)
where:
Base-Base interactions energy: -422.401
where: short stacking energy: -164.373
Base-Backbone interact. energy: -0.218
local terms energy: -156.090816
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -26.443
flat angles C4'-P-C4' energy: -31.595
flat angles P-C4'-P energy: -25.271
tors. eta vs tors. theta energy: -45.068
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -574.845648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.845648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.967246 (E_RNA)
where:
Base-Base interactions energy: -414.617
where: short stacking energy: -161.692
Base-Backbone interact. energy: -0.006
local terms energy: -160.845269
where:
bonds (distance) C4'-P energy: -26.877
bonds (distance) P-C4' energy: -29.561
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -24.717
tors. eta vs tors. theta energy: -49.600
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -522.729575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.729575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.987144 (E_RNA)
where:
Base-Base interactions energy: -375.080
where: short stacking energy: -138.315
Base-Backbone interact. energy: -0.246
local terms energy: -147.661239
where:
bonds (distance) C4'-P energy: -32.336
bonds (distance) P-C4' energy: -24.151
flat angles C4'-P-C4' energy: -32.529
flat angles P-C4'-P energy: -25.003
tors. eta vs tors. theta energy: -33.644
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -556.225707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.225707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.368060 (E_RNA)
where:
Base-Base interactions energy: -409.183
where: short stacking energy: -161.518
Base-Backbone interact. energy: -0.003
local terms energy: -147.181828
where:
bonds (distance) C4'-P energy: -23.991
bonds (distance) P-C4' energy: -25.891
flat angles C4'-P-C4' energy: -30.961
flat angles P-C4'-P energy: -18.082
tors. eta vs tors. theta energy: -48.257
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -538.025238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.025238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.318132 (E_RNA)
where:
Base-Base interactions energy: -386.930
where: short stacking energy: -151.672
Base-Backbone interact. energy: -0.159
local terms energy: -151.228655
where:
bonds (distance) C4'-P energy: -24.764
bonds (distance) P-C4' energy: -31.666
flat angles C4'-P-C4' energy: -22.902
flat angles P-C4'-P energy: -24.583
tors. eta vs tors. theta energy: -47.314
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: 5
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -470.483069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.483069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.108046 (E_RNA)
where:
Base-Base interactions energy: -358.761
where: short stacking energy: -134.134
Base-Backbone interact. energy: 2.879
local terms energy: -118.226745
where:
bonds (distance) C4'-P energy: -17.794
bonds (distance) P-C4' energy: -15.467
flat angles C4'-P-C4' energy: -31.542
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -32.352
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: 8, replica: 9
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -496.760840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.760840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.398483 (E_RNA)
where:
Base-Base interactions energy: -378.397
where: short stacking energy: -140.508
Base-Backbone interact. energy: 1.009
local terms energy: -120.010776
where:
bonds (distance) C4'-P energy: -26.017
bonds (distance) P-C4' energy: -19.794
flat angles C4'-P-C4' energy: -23.084
flat angles P-C4'-P energy: -17.103
tors. eta vs tors. theta energy: -34.013
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: 6
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -464.759671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.759671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.492700 (E_RNA)
where:
Base-Base interactions energy: -344.158
where: short stacking energy: -136.248
Base-Backbone interact. energy: 1.728
local terms energy: -126.062692
where:
bonds (distance) C4'-P energy: -23.803
bonds (distance) P-C4' energy: -16.292
flat angles C4'-P-C4' energy: -29.725
flat angles P-C4'-P energy: -21.346
tors. eta vs tors. theta energy: -34.896
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: 10, replica: 2
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -481.319346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.319346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.313791 (E_RNA)
where:
Base-Base interactions energy: -347.768
where: short stacking energy: -131.081
Base-Backbone interact. energy: 0.963
local terms energy: -135.822139
where:
bonds (distance) C4'-P energy: -22.382
bonds (distance) P-C4' energy: -25.187
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -19.755
tors. eta vs tors. theta energy: -38.728
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -582.654579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.654579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.181648 (E_RNA)
where:
Base-Base interactions energy: -413.536
where: short stacking energy: -168.316
Base-Backbone interact. energy: -0.361
local terms energy: -169.284368
where:
bonds (distance) C4'-P energy: -28.491
bonds (distance) P-C4' energy: -31.409
flat angles C4'-P-C4' energy: -33.408
flat angles P-C4'-P energy: -24.835
tors. eta vs tors. theta energy: -51.141
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: 2, replica: 8
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -581.886297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.886297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.025464 (E_RNA)
where:
Base-Base interactions energy: -415.615
where: short stacking energy: -168.558
Base-Backbone interact. energy: -0.211
local terms energy: -166.199692
where:
bonds (distance) C4'-P energy: -28.568
bonds (distance) P-C4' energy: -27.952
flat angles C4'-P-C4' energy: -35.179
flat angles P-C4'-P energy: -24.812
tors. eta vs tors. theta energy: -49.689
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: 3, replica: 4
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -565.305806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.305806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.548923 (E_RNA)
where:
Base-Base interactions energy: -411.770
where: short stacking energy: -159.082
Base-Backbone interact. energy: -0.576
local terms energy: -153.800648
where:
bonds (distance) C4'-P energy: -28.474
bonds (distance) P-C4' energy: -26.149
flat angles C4'-P-C4' energy: -29.626
flat angles P-C4'-P energy: -20.774
tors. eta vs tors. theta energy: -48.777
Dist. restrs. and SS energy: 0.243 (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: 10
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -512.682520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.682520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.984147 (E_RNA)
where:
Base-Base interactions energy: -376.452
where: short stacking energy: -142.710
Base-Backbone interact. energy: -0.616
local terms energy: -136.916091
where:
bonds (distance) C4'-P energy: -22.248
bonds (distance) P-C4' energy: -26.967
flat angles C4'-P-C4' energy: -29.038
flat angles P-C4'-P energy: -20.576
tors. eta vs tors. theta energy: -38.088
Dist. restrs. and SS energy: 1.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -554.868282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.868282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.246556 (E_RNA)
where:
Base-Base interactions energy: -400.288
where: short stacking energy: -151.621
Base-Backbone interact. energy: -0.049
local terms energy: -155.073229
where:
bonds (distance) C4'-P energy: -31.472
bonds (distance) P-C4' energy: -23.447
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -22.415
tors. eta vs tors. theta energy: -45.692
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -541.874596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.874596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.246130 (E_RNA)
where:
Base-Base interactions energy: -408.331
where: short stacking energy: -156.821
Base-Backbone interact. energy: -0.724
local terms energy: -134.025843
where:
bonds (distance) C4'-P energy: -11.180
bonds (distance) P-C4' energy: -26.225
flat angles C4'-P-C4' energy: -27.709
flat angles P-C4'-P energy: -22.653
tors. eta vs tors. theta energy: -46.258
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -503.349762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.349762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.245551 (E_RNA)
where:
Base-Base interactions energy: -379.184
where: short stacking energy: -136.783
Base-Backbone interact. energy: 1.918
local terms energy: -126.979662
where:
bonds (distance) C4'-P energy: -23.486
bonds (distance) P-C4' energy: -22.366
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -16.763
tors. eta vs tors. theta energy: -33.975
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -487.591469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.591469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.822355 (E_RNA)
where:
Base-Base interactions energy: -370.799
where: short stacking energy: -136.871
Base-Backbone interact. energy: 0.883
local terms energy: -120.906273
where:
bonds (distance) C4'-P energy: -22.117
bonds (distance) P-C4' energy: -19.109
flat angles C4'-P-C4' energy: -24.657
flat angles P-C4'-P energy: -19.887
tors. eta vs tors. theta energy: -35.136
Dist. restrs. and SS energy: 3.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -482.625057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.625057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.297658 (E_RNA)
where:
Base-Base interactions energy: -362.028
where: short stacking energy: -139.948
Base-Backbone interact. energy: -0.146
local terms energy: -121.123702
where:
bonds (distance) C4'-P energy: -19.670
bonds (distance) P-C4' energy: -25.837
flat angles C4'-P-C4' energy: -24.498
flat angles P-C4'-P energy: -18.156
tors. eta vs tors. theta energy: -32.963
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: 2
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -455.080962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.080962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.938108 (E_RNA)
where:
Base-Base interactions energy: -324.333
where: short stacking energy: -124.844
Base-Backbone interact. energy: 2.896
local terms energy: -134.500368
where:
bonds (distance) C4'-P energy: -23.337
bonds (distance) P-C4' energy: -23.946
flat angles C4'-P-C4' energy: -28.502
flat angles P-C4'-P energy: -21.973
tors. eta vs tors. theta energy: -36.743
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: 1
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -592.684611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.684611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.912401 (E_RNA)
where:
Base-Base interactions energy: -415.042
where: short stacking energy: -166.174
Base-Backbone interact. energy: -0.000
local terms energy: -177.870176
where:
bonds (distance) C4'-P energy: -29.522
bonds (distance) P-C4' energy: -32.447
flat angles C4'-P-C4' energy: -37.001
flat angles P-C4'-P energy: -29.622
tors. eta vs tors. theta energy: -49.278
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: 4
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -569.314661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.314661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.393729 (E_RNA)
where:
Base-Base interactions energy: -416.654
where: short stacking energy: -160.076
Base-Backbone interact. energy: -0.795
local terms energy: -153.609103
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -24.193
flat angles C4'-P-C4' energy: -31.485
flat angles P-C4'-P energy: -24.178
tors. eta vs tors. theta energy: -46.727
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -572.456325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.456325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.578420 (E_RNA)
where:
Base-Base interactions energy: -411.218
where: short stacking energy: -157.934
Base-Backbone interact. energy: -0.280
local terms energy: -161.080802
where:
bonds (distance) C4'-P energy: -31.421
bonds (distance) P-C4' energy: -24.413
flat angles C4'-P-C4' energy: -28.156
flat angles P-C4'-P energy: -25.594
tors. eta vs tors. theta energy: -51.496
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -575.838881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.838881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.063158 (E_RNA)
where:
Base-Base interactions energy: -421.187
where: short stacking energy: -167.575
Base-Backbone interact. energy: -0.009
local terms energy: -154.867096
where:
bonds (distance) C4'-P energy: -24.019
bonds (distance) P-C4' energy: -21.956
flat angles C4'-P-C4' energy: -33.810
flat angles P-C4'-P energy: -24.780
tors. eta vs tors. theta energy: -50.302
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: 445
Temperature: 1.100000
Total energy: -504.169081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.169081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.352018 (E_RNA)
where:
Base-Base interactions energy: -369.033
where: short stacking energy: -141.572
Base-Backbone interact. energy: 0.794
local terms energy: -139.113278
where:
bonds (distance) C4'-P energy: -22.166
bonds (distance) P-C4' energy: -26.040
flat angles C4'-P-C4' energy: -35.108
flat angles P-C4'-P energy: -17.671
tors. eta vs tors. theta energy: -38.129
Dist. restrs. and SS energy: 3.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -550.193365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.193365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.566743 (E_RNA)
where:
Base-Base interactions energy: -406.448
where: short stacking energy: -156.837
Base-Backbone interact. energy: -0.091
local terms energy: -144.027433
where:
bonds (distance) C4'-P energy: -28.060
bonds (distance) P-C4' energy: -17.403
flat angles C4'-P-C4' energy: -31.008
flat angles P-C4'-P energy: -22.535
tors. eta vs tors. theta energy: -45.023
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: 7, replica: 9
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -521.663494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.663494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.983598 (E_RNA)
where:
Base-Base interactions energy: -384.859
where: short stacking energy: -144.638
Base-Backbone interact. energy: 1.444
local terms energy: -138.568668
where:
bonds (distance) C4'-P energy: -23.295
bonds (distance) P-C4' energy: -32.102
flat angles C4'-P-C4' energy: -28.072
flat angles P-C4'-P energy: -18.192
tors. eta vs tors. theta energy: -36.909
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -472.429266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.429266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.483719 (E_RNA)
where:
Base-Base interactions energy: -354.432
where: short stacking energy: -135.957
Base-Backbone interact. energy: -0.835
local terms energy: -119.216489
where:
bonds (distance) C4'-P energy: -23.201
bonds (distance) P-C4' energy: -20.253
flat angles C4'-P-C4' energy: -30.293
flat angles P-C4'-P energy: -13.864
tors. eta vs tors. theta energy: -31.606
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -476.186840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.186840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.431408 (E_RNA)
where:
Base-Base interactions energy: -361.941
where: short stacking energy: -139.528
Base-Backbone interact. energy: -1.632
local terms energy: -116.858748
where:
bonds (distance) C4'-P energy: -20.561
bonds (distance) P-C4' energy: -12.107
flat angles C4'-P-C4' energy: -26.025
flat angles P-C4'-P energy: -18.637
tors. eta vs tors. theta energy: -39.529
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: 2
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -463.019473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.019473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.522792 (E_RNA)
where:
Base-Base interactions energy: -336.581
where: short stacking energy: -119.609
Base-Backbone interact. energy: -0.500
local terms energy: -126.441545
where:
bonds (distance) C4'-P energy: -19.337
bonds (distance) P-C4' energy: -27.340
flat angles C4'-P-C4' energy: -23.874
flat angles P-C4'-P energy: -20.570
tors. eta vs tors. theta energy: -35.321
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: 1, replica: 4
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -581.052366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.052366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.253072 (E_RNA)
where:
Base-Base interactions energy: -429.040
where: short stacking energy: -170.480
Base-Backbone interact. energy: -0.034
local terms energy: -152.179445
where:
bonds (distance) C4'-P energy: -20.191
bonds (distance) P-C4' energy: -27.010
flat angles C4'-P-C4' energy: -32.823
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -49.242
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: 2, replica: 1
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -580.204674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.204674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.362735 (E_RNA)
where:
Base-Base interactions energy: -429.213
where: short stacking energy: -173.883
Base-Backbone interact. energy: -0.001
local terms energy: -151.148576
where:
bonds (distance) C4'-P energy: -17.942
bonds (distance) P-C4' energy: -25.918
flat angles C4'-P-C4' energy: -29.540
flat angles P-C4'-P energy: -27.618
tors. eta vs tors. theta energy: -50.131
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: 3
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -568.220517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.220517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.450930 (E_RNA)
where:
Base-Base interactions energy: -410.183
where: short stacking energy: -157.002
Base-Backbone interact. energy: -0.042
local terms energy: -158.226727
where:
bonds (distance) C4'-P energy: -27.466
bonds (distance) P-C4' energy: -29.049
flat angles C4'-P-C4' energy: -29.387
flat angles P-C4'-P energy: -24.390
tors. eta vs tors. theta energy: -47.935
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: 8
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -555.379826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.379826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.808026 (E_RNA)
where:
Base-Base interactions energy: -407.179
where: short stacking energy: -157.188
Base-Backbone interact. energy: -0.047
local terms energy: -148.582353
where:
bonds (distance) C4'-P energy: -25.758
bonds (distance) P-C4' energy: -27.565
flat angles C4'-P-C4' energy: -24.719
flat angles P-C4'-P energy: -26.011
tors. eta vs tors. theta energy: -44.529
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: 7
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -550.838158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.838158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.483019 (E_RNA)
where:
Base-Base interactions energy: -402.888
where: short stacking energy: -156.842
Base-Backbone interact. energy: -0.317
local terms energy: -148.277428
where:
bonds (distance) C4'-P energy: -27.275
bonds (distance) P-C4' energy: -30.855
flat angles C4'-P-C4' energy: -25.169
flat angles P-C4'-P energy: -19.516
tors. eta vs tors. theta energy: -45.462
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -481.443974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.443974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.633513 (E_RNA)
where:
Base-Base interactions energy: -354.072
where: short stacking energy: -124.381
Base-Backbone interact. energy: 0.864
local terms energy: -129.426009
where:
bonds (distance) C4'-P energy: -26.633
bonds (distance) P-C4' energy: -21.631
flat angles C4'-P-C4' energy: -26.605
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -33.316
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -502.792728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.792728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.984056 (E_RNA)
where:
Base-Base interactions energy: -365.529
where: short stacking energy: -142.386
Base-Backbone interact. energy: -0.733
local terms energy: -139.721689
where:
bonds (distance) C4'-P energy: -23.564
bonds (distance) P-C4' energy: -24.489
flat angles C4'-P-C4' energy: -33.009
flat angles P-C4'-P energy: -21.236
tors. eta vs tors. theta energy: -37.424
Dist. restrs. and SS energy: 3.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -485.361337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.361337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.843715 (E_RNA)
where:
Base-Base interactions energy: -362.791
where: short stacking energy: -138.753
Base-Backbone interact. energy: 1.676
local terms energy: -124.728819
where:
bonds (distance) C4'-P energy: -23.184
bonds (distance) P-C4' energy: -20.131
flat angles C4'-P-C4' energy: -25.312
flat angles P-C4'-P energy: -18.473
tors. eta vs tors. theta energy: -37.630
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -468.143960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.143960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.513422 (E_RNA)
where:
Base-Base interactions energy: -346.683
where: short stacking energy: -115.731
Base-Backbone interact. energy: 1.502
local terms energy: -126.332023
where:
bonds (distance) C4'-P energy: -24.487
bonds (distance) P-C4' energy: -15.238
flat angles C4'-P-C4' energy: -29.217
flat angles P-C4'-P energy: -21.811
tors. eta vs tors. theta energy: -35.579
Dist. restrs. and SS energy: 3.369 (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: 2
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -469.032693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.032693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.429254 (E_RNA)
where:
Base-Base interactions energy: -348.607
where: short stacking energy: -133.918
Base-Backbone interact. energy: -0.253
local terms energy: -126.796669
where:
bonds (distance) C4'-P energy: -17.919
bonds (distance) P-C4' energy: -22.321
flat angles C4'-P-C4' energy: -29.549
flat angles P-C4'-P energy: -21.493
tors. eta vs tors. theta energy: -35.514
Dist. restrs. and SS energy: 2.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.228 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -584.649376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.649376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.946018 (E_RNA)
where:
Base-Base interactions energy: -420.915
where: short stacking energy: -168.037
Base-Backbone interact. energy: -0.001
local terms energy: -164.030625
where:
bonds (distance) C4'-P energy: -28.092
bonds (distance) P-C4' energy: -30.343
flat angles C4'-P-C4' energy: -30.741
flat angles P-C4'-P energy: -23.751
tors. eta vs tors. theta energy: -51.103
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -592.269419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.269419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.536793 (E_RNA)
where:
Base-Base interactions energy: -426.079
where: short stacking energy: -174.693
Base-Backbone interact. energy: -0.002
local terms energy: -166.456550
where:
bonds (distance) C4'-P energy: -30.098
bonds (distance) P-C4' energy: -30.016
flat angles C4'-P-C4' energy: -32.329
flat angles P-C4'-P energy: -27.229
tors. eta vs tors. theta energy: -46.786
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: 1
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -567.958822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.958822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.353484 (E_RNA)
where:
Base-Base interactions energy: -406.186
where: short stacking energy: -156.330
Base-Backbone interact. energy: -0.053
local terms energy: -162.114743
where:
bonds (distance) C4'-P energy: -25.452
bonds (distance) P-C4' energy: -33.672
flat angles C4'-P-C4' energy: -32.361
flat angles P-C4'-P energy: -25.470
tors. eta vs tors. theta energy: -45.160
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -564.555802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.555802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.784816 (E_RNA)
where:
Base-Base interactions energy: -416.083
where: short stacking energy: -160.812
Base-Backbone interact. energy: -0.003
local terms energy: -148.698893
where:
bonds (distance) C4'-P energy: -20.802
bonds (distance) P-C4' energy: -23.090
flat angles C4'-P-C4' energy: -33.461
flat angles P-C4'-P energy: -22.642
tors. eta vs tors. theta energy: -48.704
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -552.383446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.383446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.721526 (E_RNA)
where:
Base-Base interactions energy: -400.597
where: short stacking energy: -156.332
Base-Backbone interact. energy: -0.001
local terms energy: -152.123324
where:
bonds (distance) C4'-P energy: -20.733
bonds (distance) P-C4' energy: -31.509
flat angles C4'-P-C4' energy: -30.721
flat angles P-C4'-P energy: -26.165
tors. eta vs tors. theta energy: -42.995
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: 9
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -507.328424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.328424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.592516 (E_RNA)
where:
Base-Base interactions energy: -373.237
where: short stacking energy: -141.352
Base-Backbone interact. energy: 2.515
local terms energy: -136.870751
where:
bonds (distance) C4'-P energy: -20.923
bonds (distance) P-C4' energy: -29.167
flat angles C4'-P-C4' energy: -30.121
flat angles P-C4'-P energy: -18.054
tors. eta vs tors. theta energy: -38.606
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: 10
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -486.224858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.224858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.139865 (E_RNA)
where:
Base-Base interactions energy: -353.071
where: short stacking energy: -124.987
Base-Backbone interact. energy: 0.952
local terms energy: -135.021173
where:
bonds (distance) C4'-P energy: -19.219
bonds (distance) P-C4' energy: -32.673
flat angles C4'-P-C4' energy: -28.358
flat angles P-C4'-P energy: -19.536
tors. eta vs tors. theta energy: -35.236
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: 8, replica: 5
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -481.582656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.582656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.780126 (E_RNA)
where:
Base-Base interactions energy: -356.453
where: short stacking energy: -130.029
Base-Backbone interact. energy: 0.895
local terms energy: -127.222485
where:
bonds (distance) C4'-P energy: -23.298
bonds (distance) P-C4' energy: -25.126
flat angles C4'-P-C4' energy: -22.399
flat angles P-C4'-P energy: -20.293
tors. eta vs tors. theta energy: -36.107
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -465.476241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.476241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.666599 (E_RNA)
where:
Base-Base interactions energy: -332.642
where: short stacking energy: -122.221
Base-Backbone interact. energy: 1.516
local terms energy: -135.540130
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -25.080
flat angles C4'-P-C4' energy: -32.210
flat angles P-C4'-P energy: -19.432
tors. eta vs tors. theta energy: -34.699
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -462.369567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.369567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.820151 (E_RNA)
where:
Base-Base interactions energy: -336.372
where: short stacking energy: -119.171
Base-Backbone interact. energy: -0.210
local terms energy: -128.316202
where:
bonds (distance) C4'-P energy: -24.026
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -22.205
flat angles P-C4'-P energy: -15.456
tors. eta vs tors. theta energy: -37.685
Dist. restrs. and SS energy: 2.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -587.660486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.660486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.792081 (E_RNA)
where:
Base-Base interactions energy: -427.361
where: short stacking energy: -169.737
Base-Backbone interact. energy: -0.242
local terms energy: -160.188978
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -31.801
flat angles P-C4'-P energy: -22.959
tors. eta vs tors. theta energy: -49.115
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: 4
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -582.881333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.881333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.025619 (E_RNA)
where:
Base-Base interactions energy: -411.923
where: short stacking energy: -161.988
Base-Backbone interact. energy: -0.172
local terms energy: -170.930458
where:
bonds (distance) C4'-P energy: -32.597
bonds (distance) P-C4' energy: -32.266
flat angles C4'-P-C4' energy: -34.093
flat angles P-C4'-P energy: -25.229
tors. eta vs tors. theta energy: -46.745
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: 7
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -576.214309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.214309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.442569 (E_RNA)
where:
Base-Base interactions energy: -414.170
where: short stacking energy: -167.126
Base-Backbone interact. energy: -0.003
local terms energy: -163.495332
where:
bonds (distance) C4'-P energy: -28.659
bonds (distance) P-C4' energy: -22.667
flat angles C4'-P-C4' energy: -34.159
flat angles P-C4'-P energy: -25.168
tors. eta vs tors. theta energy: -52.843
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -570.739311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.739311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.818081 (E_RNA)
where:
Base-Base interactions energy: -408.176
where: short stacking energy: -164.167
Base-Backbone interact. energy: -0.001
local terms energy: -162.640276
where:
bonds (distance) C4'-P energy: -28.014
bonds (distance) P-C4' energy: -32.154
flat angles C4'-P-C4' energy: -34.645
flat angles P-C4'-P energy: -19.540
tors. eta vs tors. theta energy: -48.286
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -569.984511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.984511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.265188 (E_RNA)
where:
Base-Base interactions energy: -409.334
where: short stacking energy: -163.043
Base-Backbone interact. energy: -0.001
local terms energy: -160.930568
where:
bonds (distance) C4'-P energy: -26.628
bonds (distance) P-C4' energy: -27.783
flat angles C4'-P-C4' energy: -33.674
flat angles P-C4'-P energy: -23.768
tors. eta vs tors. theta energy: -49.078
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -505.443432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.443432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.224059 (E_RNA)
where:
Base-Base interactions energy: -380.164
where: short stacking energy: -148.494
Base-Backbone interact. energy: -0.350
local terms energy: -125.710297
where:
bonds (distance) C4'-P energy: -19.620
bonds (distance) P-C4' energy: -17.482
flat angles C4'-P-C4' energy: -26.422
flat angles P-C4'-P energy: -23.791
tors. eta vs tors. theta energy: -38.395
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -493.825928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.825928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.083562 (E_RNA)
where:
Base-Base interactions energy: -368.310
where: short stacking energy: -142.061
Base-Backbone interact. energy: -0.779
local terms energy: -127.994857
where:
bonds (distance) C4'-P energy: -18.484
bonds (distance) P-C4' energy: -20.620
flat angles C4'-P-C4' energy: -29.897
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -37.747
Dist. restrs. and SS energy: 3.258 (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: 10
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -480.200048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.200048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.480159 (E_RNA)
where:
Base-Base interactions energy: -362.471
where: short stacking energy: -137.844
Base-Backbone interact. energy: -0.137
local terms energy: -118.871764
where:
bonds (distance) C4'-P energy: -18.126
bonds (distance) P-C4' energy: -24.988
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -15.706
tors. eta vs tors. theta energy: -30.456
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: 9, replica: 2
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -450.217282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.217282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.448843 (E_RNA)
where:
Base-Base interactions energy: -335.249
where: short stacking energy: -125.312
Base-Backbone interact. energy: 0.774
local terms energy: -117.974365
where:
bonds (distance) C4'-P energy: -24.208
bonds (distance) P-C4' energy: -20.121
flat angles C4'-P-C4' energy: -23.196
flat angles P-C4'-P energy: -13.788
tors. eta vs tors. theta energy: -36.662
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -452.385965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.385965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.305854 (E_RNA)
where:
Base-Base interactions energy: -330.399
where: short stacking energy: -119.201
Base-Backbone interact. energy: -0.085
local terms energy: -124.821958
where:
bonds (distance) C4'-P energy: -23.689
bonds (distance) P-C4' energy: -20.619
flat angles C4'-P-C4' energy: -24.781
flat angles P-C4'-P energy: -20.580
tors. eta vs tors. theta energy: -35.152
Dist. restrs. and SS energy: 2.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -589.586582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.586582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.875871 (E_RNA)
where:
Base-Base interactions energy: -424.085
where: short stacking energy: -165.590
Base-Backbone interact. energy: -0.004
local terms energy: -165.786759
where:
bonds (distance) C4'-P energy: -29.087
bonds (distance) P-C4' energy: -32.062
flat angles C4'-P-C4' energy: -32.783
flat angles P-C4'-P energy: -24.326
tors. eta vs tors. theta energy: -47.529
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: 7
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -577.991084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.991084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.363784 (E_RNA)
where:
Base-Base interactions energy: -411.153
where: short stacking energy: -167.878
Base-Backbone interact. energy: -0.002
local terms energy: -169.005790
where:
bonds (distance) C4'-P energy: -29.017
bonds (distance) P-C4' energy: -32.626
flat angles C4'-P-C4' energy: -31.504
flat angles P-C4'-P energy: -25.630
tors. eta vs tors. theta energy: -50.230
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -568.072149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.072149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.796939 (E_RNA)
where:
Base-Base interactions energy: -406.155
where: short stacking energy: -164.493
Base-Backbone interact. energy: -0.293
local terms energy: -162.348909
where:
bonds (distance) C4'-P energy: -26.207
bonds (distance) P-C4' energy: -30.743
flat angles C4'-P-C4' energy: -33.295
flat angles P-C4'-P energy: -23.453
tors. eta vs tors. theta energy: -48.652
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: 4, replica: 8
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -570.868352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.868352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.148075 (E_RNA)
where:
Base-Base interactions energy: -410.699
where: short stacking energy: -161.471
Base-Backbone interact. energy: 0.592
local terms energy: -161.041133
where:
bonds (distance) C4'-P energy: -28.710
bonds (distance) P-C4' energy: -27.210
flat angles C4'-P-C4' energy: -29.617
flat angles P-C4'-P energy: -26.387
tors. eta vs tors. theta energy: -49.117
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: 1
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -560.090483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.090483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.249900 (E_RNA)
where:
Base-Base interactions energy: -405.852
where: short stacking energy: -153.949
Base-Backbone interact. energy: -0.159
local terms energy: -154.238329
where:
bonds (distance) C4'-P energy: -25.950
bonds (distance) P-C4' energy: -27.746
flat angles C4'-P-C4' energy: -32.753
flat angles P-C4'-P energy: -21.244
tors. eta vs tors. theta energy: -46.545
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -497.578522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.578522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.749810 (E_RNA)
where:
Base-Base interactions energy: -363.291
where: short stacking energy: -137.590
Base-Backbone interact. energy: -0.565
local terms energy: -134.893196
where:
bonds (distance) C4'-P energy: -25.111
bonds (distance) P-C4' energy: -26.829
flat angles C4'-P-C4' energy: -25.795
flat angles P-C4'-P energy: -17.990
tors. eta vs tors. theta energy: -39.169
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -515.378783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.378783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.960649 (E_RNA)
where:
Base-Base interactions energy: -375.648
where: short stacking energy: -139.434
Base-Backbone interact. energy: 0.665
local terms energy: -140.977899
where:
bonds (distance) C4'-P energy: -27.302
bonds (distance) P-C4' energy: -21.516
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -19.951
tors. eta vs tors. theta energy: -38.796
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -487.295562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.295562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.377650 (E_RNA)
where:
Base-Base interactions energy: -356.926
where: short stacking energy: -129.084
Base-Backbone interact. energy: -0.085
local terms energy: -133.366051
where:
bonds (distance) C4'-P energy: -25.613
bonds (distance) P-C4' energy: -26.531
flat angles C4'-P-C4' energy: -26.272
flat angles P-C4'-P energy: -16.831
tors. eta vs tors. theta energy: -38.118
Dist. restrs. and SS energy: 3.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -464.689545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.689545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.099442 (E_RNA)
where:
Base-Base interactions energy: -339.671
where: short stacking energy: -128.380
Base-Backbone interact. energy: -0.796
local terms energy: -125.632501
where:
bonds (distance) C4'-P energy: -21.011
bonds (distance) P-C4' energy: -28.066
flat angles C4'-P-C4' energy: -20.381
flat angles P-C4'-P energy: -18.695
tors. eta vs tors. theta energy: -37.480
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: 10, replica: 6
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -447.254566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.254566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.516505 (E_RNA)
where:
Base-Base interactions energy: -332.483
where: short stacking energy: -118.639
Base-Backbone interact. energy: -0.293
local terms energy: -117.406090
where:
bonds (distance) C4'-P energy: -24.336
bonds (distance) P-C4' energy: -23.353
flat angles C4'-P-C4' energy: -25.618
flat angles P-C4'-P energy: -15.046
tors. eta vs tors. theta energy: -29.053
Dist. restrs. and SS energy: 2.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -584.324081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.324081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.362170 (E_RNA)
where:
Base-Base interactions energy: -428.590
where: short stacking energy: -174.321
Base-Backbone interact. energy: -0.000
local terms energy: -157.111562
where:
bonds (distance) C4'-P energy: -23.817
bonds (distance) P-C4' energy: -23.005
flat angles C4'-P-C4' energy: -33.379
flat angles P-C4'-P energy: -28.978
tors. eta vs tors. theta energy: -47.932
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -583.168817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.168817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.520636 (E_RNA)
where:
Base-Base interactions energy: -427.113
where: short stacking energy: -169.371
Base-Backbone interact. energy: -0.004
local terms energy: -156.402977
where:
bonds (distance) C4'-P energy: -20.083
bonds (distance) P-C4' energy: -32.173
flat angles C4'-P-C4' energy: -32.453
flat angles P-C4'-P energy: -23.279
tors. eta vs tors. theta energy: -48.416
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: 8
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -571.226430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.226430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.601764 (E_RNA)
where:
Base-Base interactions energy: -411.516
where: short stacking energy: -163.758
Base-Backbone interact. energy: -0.002
local terms energy: -161.267144
where:
bonds (distance) C4'-P energy: -24.682
bonds (distance) P-C4' energy: -29.507
flat angles C4'-P-C4' energy: -33.793
flat angles P-C4'-P energy: -23.904
tors. eta vs tors. theta energy: -49.381
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -565.422538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.422538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.627157 (E_RNA)
where:
Base-Base interactions energy: -411.406
where: short stacking energy: -158.768
Base-Backbone interact. energy: -0.115
local terms energy: -154.105602
where:
bonds (distance) C4'-P energy: -23.341
bonds (distance) P-C4' energy: -30.024
flat angles C4'-P-C4' energy: -33.021
flat angles P-C4'-P energy: -17.522
tors. eta vs tors. theta energy: -50.199
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: 450
Temperature: 1.100000
Total energy: -552.507970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.507970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.070726 (E_RNA)
where:
Base-Base interactions energy: -407.114
where: short stacking energy: -150.695
Base-Backbone interact. energy: -0.010
local terms energy: -145.945768
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -28.585
flat angles C4'-P-C4' energy: -30.936
flat angles P-C4'-P energy: -20.359
tors. eta vs tors. theta energy: -45.113
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -493.416038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.416038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.031437 (E_RNA)
where:
Base-Base interactions energy: -352.255
where: short stacking energy: -134.982
Base-Backbone interact. energy: 3.509
local terms energy: -147.284962
where:
bonds (distance) C4'-P energy: -26.982
bonds (distance) P-C4' energy: -30.526
flat angles C4'-P-C4' energy: -28.182
flat angles P-C4'-P energy: -24.801
tors. eta vs tors. theta energy: -36.794
Dist. restrs. and SS energy: 2.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -510.075905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.075905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.207810 (E_RNA)
where:
Base-Base interactions energy: -372.692
where: short stacking energy: -141.459
Base-Backbone interact. energy: -1.042
local terms energy: -137.474045
where:
bonds (distance) C4'-P energy: -26.310
bonds (distance) P-C4' energy: -24.068
flat angles C4'-P-C4' energy: -30.083
flat angles P-C4'-P energy: -21.139
tors. eta vs tors. theta energy: -35.873
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -501.486020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.486020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.131848 (E_RNA)
where:
Base-Base interactions energy: -363.995
where: short stacking energy: -128.014
Base-Backbone interact. energy: 1.692
local terms energy: -140.363009
where:
bonds (distance) C4'-P energy: -25.808
bonds (distance) P-C4' energy: -29.026
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -19.848
tors. eta vs tors. theta energy: -34.448
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -476.667350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.667350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.879397 (E_RNA)
where:
Base-Base interactions energy: -351.828
where: short stacking energy: -131.822
Base-Backbone interact. energy: 1.101
local terms energy: -128.152217
where:
bonds (distance) C4'-P energy: -21.364
bonds (distance) P-C4' energy: -26.158
flat angles C4'-P-C4' energy: -28.972
flat angles P-C4'-P energy: -16.420
tors. eta vs tors. theta energy: -35.238
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -471.371967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.371967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.566558 (E_RNA)
where:
Base-Base interactions energy: -352.898
where: short stacking energy: -130.664
Base-Backbone interact. energy: 1.793
local terms energy: -121.461911
where:
bonds (distance) C4'-P energy: -22.725
bonds (distance) P-C4' energy: -18.172
flat angles C4'-P-C4' energy: -26.277
flat angles P-C4'-P energy: -22.458
tors. eta vs tors. theta energy: -31.830
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -587.710847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.710847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.843630 (E_RNA)
where:
Base-Base interactions energy: -421.779
where: short stacking energy: -163.832
Base-Backbone interact. energy: -0.072
local terms energy: -165.992032
where:
bonds (distance) C4'-P energy: -31.417
bonds (distance) P-C4' energy: -28.605
flat angles C4'-P-C4' energy: -34.485
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -48.026
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -577.474122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.474122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.800508 (E_RNA)
where:
Base-Base interactions energy: -421.188
where: short stacking energy: -168.776
Base-Backbone interact. energy: -0.424
local terms energy: -156.188514
where:
bonds (distance) C4'-P energy: -24.846
bonds (distance) P-C4' energy: -26.458
flat angles C4'-P-C4' energy: -31.430
flat angles P-C4'-P energy: -22.075
tors. eta vs tors. theta energy: -51.379
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -576.347121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.347121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.534853 (E_RNA)
where:
Base-Base interactions energy: -410.249
where: short stacking energy: -163.184
Base-Backbone interact. energy: -0.001
local terms energy: -166.284762
where:
bonds (distance) C4'-P energy: -28.536
bonds (distance) P-C4' energy: -33.750
flat angles C4'-P-C4' energy: -29.499
flat angles P-C4'-P energy: -24.118
tors. eta vs tors. theta energy: -50.382
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -563.662815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.662815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.826924 (E_RNA)
where:
Base-Base interactions energy: -413.216
where: short stacking energy: -162.664
Base-Backbone interact. energy: -0.002
local terms energy: -150.609506
where:
bonds (distance) C4'-P energy: -24.096
bonds (distance) P-C4' energy: -22.784
flat angles C4'-P-C4' energy: -33.855
flat angles P-C4'-P energy: -21.815
tors. eta vs tors. theta energy: -48.059
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -565.570069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.570069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.838819 (E_RNA)
where:
Base-Base interactions energy: -407.581
where: short stacking energy: -167.704
Base-Backbone interact. energy: -0.050
local terms energy: -158.208528
where:
bonds (distance) C4'-P energy: -23.047
bonds (distance) P-C4' energy: -31.408
flat angles C4'-P-C4' energy: -33.550
flat angles P-C4'-P energy: -20.097
tors. eta vs tors. theta energy: -50.106
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -518.068107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.068107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.746307 (E_RNA)
where:
Base-Base interactions energy: -376.361
where: short stacking energy: -141.693
Base-Backbone interact. energy: -0.355
local terms energy: -142.030430
where:
bonds (distance) C4'-P energy: -24.149
bonds (distance) P-C4' energy: -31.163
flat angles C4'-P-C4' energy: -28.272
flat angles P-C4'-P energy: -19.949
tors. eta vs tors. theta energy: -38.497
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -488.108347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.108347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.279341 (E_RNA)
where:
Base-Base interactions energy: -371.891
where: short stacking energy: -135.431
Base-Backbone interact. energy: 0.146
local terms energy: -117.534469
where:
bonds (distance) C4'-P energy: -19.264
bonds (distance) P-C4' energy: -24.820
flat angles C4'-P-C4' energy: -20.869
flat angles P-C4'-P energy: -18.938
tors. eta vs tors. theta energy: -33.644
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -471.811742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.811742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.592420 (E_RNA)
where:
Base-Base interactions energy: -354.276
where: short stacking energy: -135.230
Base-Backbone interact. energy: -0.106
local terms energy: -119.210692
where:
bonds (distance) C4'-P energy: -19.906
bonds (distance) P-C4' energy: -19.155
flat angles C4'-P-C4' energy: -24.942
flat angles P-C4'-P energy: -17.704
tors. eta vs tors. theta energy: -37.504
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: 9, replica: 10
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -466.819063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.819063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.402048 (E_RNA)
where:
Base-Base interactions energy: -345.724
where: short stacking energy: -125.516
Base-Backbone interact. energy: 3.623
local terms energy: -125.301163
where:
bonds (distance) C4'-P energy: -24.183
bonds (distance) P-C4' energy: -25.284
flat angles C4'-P-C4' energy: -27.213
flat angles P-C4'-P energy: -16.631
tors. eta vs tors. theta energy: -31.991
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -473.577775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.577775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.354043 (E_RNA)
where:
Base-Base interactions energy: -355.288
where: short stacking energy: -136.586
Base-Backbone interact. energy: 2.502
local terms energy: -121.568221
where:
bonds (distance) C4'-P energy: -21.782
bonds (distance) P-C4' energy: -25.794
flat angles C4'-P-C4' energy: -28.823
flat angles P-C4'-P energy: -15.479
tors. eta vs tors. theta energy: -29.691
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -583.271819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.271819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.690004 (E_RNA)
where:
Base-Base interactions energy: -413.824
where: short stacking energy: -171.410
Base-Backbone interact. energy: -0.016
local terms energy: -169.850193
where:
bonds (distance) C4'-P energy: -30.525
bonds (distance) P-C4' energy: -34.740
flat angles C4'-P-C4' energy: -30.096
flat angles P-C4'-P energy: -26.052
tors. eta vs tors. theta energy: -48.438
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: 3
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -582.507170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.507170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.751591 (E_RNA)
where:
Base-Base interactions energy: -423.170
where: short stacking energy: -165.901
Base-Backbone interact. energy: -0.293
local terms energy: -159.288331
where:
bonds (distance) C4'-P energy: -27.051
bonds (distance) P-C4' energy: -27.978
flat angles C4'-P-C4' energy: -30.326
flat angles P-C4'-P energy: -25.667
tors. eta vs tors. theta energy: -48.267
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -566.238612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.238612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.590044 (E_RNA)
where:
Base-Base interactions energy: -404.351
where: short stacking energy: -159.131
Base-Backbone interact. energy: -0.074
local terms energy: -162.164938
where:
bonds (distance) C4'-P energy: -27.564
bonds (distance) P-C4' energy: -30.243
flat angles C4'-P-C4' energy: -29.981
flat angles P-C4'-P energy: -27.688
tors. eta vs tors. theta energy: -46.688
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: 4, replica: 1
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -569.222166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.222166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.816082 (E_RNA)
where:
Base-Base interactions energy: -411.906
where: short stacking energy: -169.294
Base-Backbone interact. energy: -0.132
local terms energy: -157.778754
where:
bonds (distance) C4'-P energy: -30.619
bonds (distance) P-C4' energy: -26.440
flat angles C4'-P-C4' energy: -29.153
flat angles P-C4'-P energy: -21.161
tors. eta vs tors. theta energy: -50.406
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -517.191198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.191198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.725348 (E_RNA)
where:
Base-Base interactions energy: -379.701
where: short stacking energy: -142.600
Base-Backbone interact. energy: -1.956
local terms energy: -136.068505
where:
bonds (distance) C4'-P energy: -26.822
bonds (distance) P-C4' energy: -22.511
flat angles C4'-P-C4' energy: -30.454
flat angles P-C4'-P energy: -22.037
tors. eta vs tors. theta energy: -34.245
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -538.123202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.123202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.644213 (E_RNA)
where:
Base-Base interactions energy: -387.949
where: short stacking energy: -156.040
Base-Backbone interact. energy: -0.459
local terms energy: -151.355239
where:
bonds (distance) C4'-P energy: -27.812
bonds (distance) P-C4' energy: -31.158
flat angles C4'-P-C4' energy: -22.508
flat angles P-C4'-P energy: -25.059
tors. eta vs tors. theta energy: -44.819
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -458.496910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.496910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.701784 (E_RNA)
where:
Base-Base interactions energy: -344.244
where: short stacking energy: -128.761
Base-Backbone interact. energy: 1.633
local terms energy: -118.091111
where:
bonds (distance) C4'-P energy: -14.609
bonds (distance) P-C4' energy: -21.263
flat angles C4'-P-C4' energy: -30.316
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -30.948
Dist. restrs. and SS energy: 2.205 (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: 5
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -480.666394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.666394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.625458 (E_RNA)
where:
Base-Base interactions energy: -352.103
where: short stacking energy: -125.716
Base-Backbone interact. energy: 0.379
local terms energy: -130.900924
where:
bonds (distance) C4'-P energy: -26.620
bonds (distance) P-C4' energy: -24.393
flat angles C4'-P-C4' energy: -27.256
flat angles P-C4'-P energy: -17.644
tors. eta vs tors. theta energy: -34.989
Dist. restrs. and SS energy: 1.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -487.378512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.378512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.212646 (E_RNA)
where:
Base-Base interactions energy: -357.333
where: short stacking energy: -134.801
Base-Backbone interact. energy: -0.416
local terms energy: -130.463578
where:
bonds (distance) C4'-P energy: -13.147
bonds (distance) P-C4' energy: -26.049
flat angles C4'-P-C4' energy: -30.510
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -37.586
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -470.178854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.178854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.930783 (E_RNA)
where:
Base-Base interactions energy: -347.737
where: short stacking energy: -130.702
Base-Backbone interact. energy: -0.535
local terms energy: -122.658536
where:
bonds (distance) C4'-P energy: -22.309
bonds (distance) P-C4' energy: -25.433
flat angles C4'-P-C4' energy: -19.761
flat angles P-C4'-P energy: -19.832
tors. eta vs tors. theta energy: -35.323
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: 1, replica: 7
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -586.014897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.014897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.198418 (E_RNA)
where:
Base-Base interactions energy: -420.445
where: short stacking energy: -165.997
Base-Backbone interact. energy: -0.071
local terms energy: -165.958667
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -29.849
flat angles C4'-P-C4' energy: -34.992
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -49.487
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -587.349855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.349855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.474629 (E_RNA)
where:
Base-Base interactions energy: -418.456
where: short stacking energy: -167.944
Base-Backbone interact. energy: -0.000
local terms energy: -169.018480
where:
bonds (distance) C4'-P energy: -27.666
bonds (distance) P-C4' energy: -32.599
flat angles C4'-P-C4' energy: -33.149
flat angles P-C4'-P energy: -24.861
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: 3, replica: 3
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -573.733671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.733671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.843864 (E_RNA)
where:
Base-Base interactions energy: -415.237
where: short stacking energy: -165.157
Base-Backbone interact. energy: -0.299
local terms energy: -159.275031
where:
bonds (distance) C4'-P energy: -23.241
bonds (distance) P-C4' energy: -28.386
flat angles C4'-P-C4' energy: -31.789
flat angles P-C4'-P energy: -24.474
tors. eta vs tors. theta energy: -51.384
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -567.287225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.287225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.856840 (E_RNA)
where:
Base-Base interactions energy: -408.011
where: short stacking energy: -165.190
Base-Backbone interact. energy: -0.061
local terms energy: -159.784042
where:
bonds (distance) C4'-P energy: -28.127
bonds (distance) P-C4' energy: -26.323
flat angles C4'-P-C4' energy: -32.549
flat angles P-C4'-P energy: -20.991
tors. eta vs tors. theta energy: -51.794
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: 5, replica: 9
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -520.056343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.056343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.458644 (E_RNA)
where:
Base-Base interactions energy: -376.722
where: short stacking energy: -142.668
Base-Backbone interact. energy: 3.241
local terms energy: -146.977467
where:
bonds (distance) C4'-P energy: -29.249
bonds (distance) P-C4' energy: -31.174
flat angles C4'-P-C4' energy: -30.698
flat angles P-C4'-P energy: -19.289
tors. eta vs tors. theta energy: -36.567
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: 6, replica: 4
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -553.962231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.962231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.081918 (E_RNA)
where:
Base-Base interactions energy: -395.427
where: short stacking energy: -152.370
Base-Backbone interact. energy: -0.005
local terms energy: -158.649585
where:
bonds (distance) C4'-P energy: -22.869
bonds (distance) P-C4' energy: -28.482
flat angles C4'-P-C4' energy: -32.582
flat angles P-C4'-P energy: -25.604
tors. eta vs tors. theta energy: -49.112
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -471.472848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.472848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.098108 (E_RNA)
where:
Base-Base interactions energy: -339.965
where: short stacking energy: -132.545
Base-Backbone interact. energy: 0.507
local terms energy: -133.725562
where:
bonds (distance) C4'-P energy: -24.686
bonds (distance) P-C4' energy: -29.389
flat angles C4'-P-C4' energy: -32.843
flat angles P-C4'-P energy: -16.677
tors. eta vs tors. theta energy: -30.130
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -477.414477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.414477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.419502 (E_RNA)
where:
Base-Base interactions energy: -347.778
where: short stacking energy: -136.109
Base-Backbone interact. energy: 0.210
local terms energy: -131.851224
where:
bonds (distance) C4'-P energy: -21.491
bonds (distance) P-C4' energy: -29.630
flat angles C4'-P-C4' energy: -23.997
flat angles P-C4'-P energy: -19.590
tors. eta vs tors. theta energy: -37.144
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: 9, replica: 10
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -478.824797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.824797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.213298 (E_RNA)
where:
Base-Base interactions energy: -352.441
where: short stacking energy: -125.182
Base-Backbone interact. energy: 3.227
local terms energy: -131.124711
where:
bonds (distance) C4'-P energy: -25.185
bonds (distance) P-C4' energy: -25.382
flat angles C4'-P-C4' energy: -25.722
flat angles P-C4'-P energy: -22.149
tors. eta vs tors. theta energy: -32.687
Dist. restrs. and SS energy: 1.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -461.100645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.100645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.957935 (E_RNA)
where:
Base-Base interactions energy: -345.685
where: short stacking energy: -125.946
Base-Backbone interact. energy: -0.530
local terms energy: -115.742674
where:
bonds (distance) C4'-P energy: -15.626
bonds (distance) P-C4' energy: -23.952
flat angles C4'-P-C4' energy: -24.045
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -31.207
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: 8
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -585.795663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.795663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.058276 (E_RNA)
where:
Base-Base interactions energy: -426.046
where: short stacking energy: -163.379
Base-Backbone interact. energy: -0.001
local terms energy: -160.011044
where:
bonds (distance) C4'-P energy: -22.505
bonds (distance) P-C4' energy: -27.259
flat angles C4'-P-C4' energy: -34.504
flat angles P-C4'-P energy: -27.738
tors. eta vs tors. theta energy: -48.005
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: 454
Temperature: 0.950000
Total energy: -574.778523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.778523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.086185 (E_RNA)
where:
Base-Base interactions energy: -425.468
where: short stacking energy: -171.006
Base-Backbone interact. energy: -0.049
local terms energy: -150.822477
where:
bonds (distance) C4'-P energy: -22.062
bonds (distance) P-C4' energy: -29.532
flat angles C4'-P-C4' energy: -31.400
flat angles P-C4'-P energy: -20.656
tors. eta vs tors. theta energy: -47.172
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -575.156496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.156496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.326474 (E_RNA)
where:
Base-Base interactions energy: -414.976
where: short stacking energy: -162.740
Base-Backbone interact. energy: -0.009
local terms energy: -160.341688
where:
bonds (distance) C4'-P energy: -23.109
bonds (distance) P-C4' energy: -29.814
flat angles C4'-P-C4' energy: -32.968
flat angles P-C4'-P energy: -22.105
tors. eta vs tors. theta energy: -52.346
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: 3
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -568.766134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.766134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.034558 (E_RNA)
where:
Base-Base interactions energy: -413.509
where: short stacking energy: -164.198
Base-Backbone interact. energy: -0.011
local terms energy: -155.706690
where:
bonds (distance) C4'-P energy: -27.706
bonds (distance) P-C4' energy: -26.041
flat angles C4'-P-C4' energy: -31.127
flat angles P-C4'-P energy: -22.112
tors. eta vs tors. theta energy: -48.720
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -552.301879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.301879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.528120 (E_RNA)
where:
Base-Base interactions energy: -406.367
where: short stacking energy: -155.642
Base-Backbone interact. energy: -0.444
local terms energy: -145.716261
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -26.095
flat angles C4'-P-C4' energy: -24.421
flat angles P-C4'-P energy: -21.652
tors. eta vs tors. theta energy: -47.088
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: 454
Temperature: 1.150000
Total energy: -524.910999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.910999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.274855 (E_RNA)
where:
Base-Base interactions energy: -389.398
where: short stacking energy: -148.792
Base-Backbone interact. energy: 3.234
local terms energy: -139.110321
where:
bonds (distance) C4'-P energy: -20.368
bonds (distance) P-C4' energy: -27.908
flat angles C4'-P-C4' energy: -32.428
flat angles P-C4'-P energy: -19.762
tors. eta vs tors. theta energy: -38.645
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -477.376080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.376080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.111489 (E_RNA)
where:
Base-Base interactions energy: -363.695
where: short stacking energy: -136.217
Base-Backbone interact. energy: 0.262
local terms energy: -116.677722
where:
bonds (distance) C4'-P energy: -19.993
bonds (distance) P-C4' energy: -22.826
flat angles C4'-P-C4' energy: -24.453
flat angles P-C4'-P energy: -16.957
tors. eta vs tors. theta energy: -32.449
Dist. restrs. and SS energy: 2.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -475.702084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.702084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.726448 (E_RNA)
where:
Base-Base interactions energy: -340.171
where: short stacking energy: -131.722
Base-Backbone interact. energy: -0.123
local terms energy: -136.432129
where:
bonds (distance) C4'-P energy: -21.035
bonds (distance) P-C4' energy: -28.672
flat angles C4'-P-C4' energy: -30.356
flat angles P-C4'-P energy: -21.183
tors. eta vs tors. theta energy: -35.186
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -484.468371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.468371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.918538 (E_RNA)
where:
Base-Base interactions energy: -357.153
where: short stacking energy: -129.176
Base-Backbone interact. energy: -0.416
local terms energy: -128.349448
where:
bonds (distance) C4'-P energy: -24.372
bonds (distance) P-C4' energy: -25.811
flat angles C4'-P-C4' energy: -24.122
flat angles P-C4'-P energy: -17.811
tors. eta vs tors. theta energy: -36.234
Dist. restrs. and SS energy: 1.450 (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: 10
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -459.908575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.908575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.231570 (E_RNA)
where:
Base-Base interactions energy: -327.047
where: short stacking energy: -119.792
Base-Backbone interact. energy: -0.064
local terms energy: -134.120798
where:
bonds (distance) C4'-P energy: -21.557
bonds (distance) P-C4' energy: -26.507
flat angles C4'-P-C4' energy: -31.927
flat angles P-C4'-P energy: -17.681
tors. eta vs tors. theta energy: -36.449
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -582.368967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.368967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.518299 (E_RNA)
where:
Base-Base interactions energy: -421.258
where: short stacking energy: -165.582
Base-Backbone interact. energy: -0.401
local terms energy: -160.859349
where:
bonds (distance) C4'-P energy: -28.761
bonds (distance) P-C4' energy: -32.447
flat angles C4'-P-C4' energy: -29.753
flat angles P-C4'-P energy: -21.917
tors. eta vs tors. theta energy: -47.981
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -584.161199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.161199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.343972 (E_RNA)
where:
Base-Base interactions energy: -416.842
where: short stacking energy: -165.348
Base-Backbone interact. energy: -0.003
local terms energy: -167.498914
where:
bonds (distance) C4'-P energy: -29.659
bonds (distance) P-C4' energy: -31.640
flat angles C4'-P-C4' energy: -33.993
flat angles P-C4'-P energy: -23.154
tors. eta vs tors. theta energy: -49.052
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -574.317600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.317600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.465198 (E_RNA)
where:
Base-Base interactions energy: -415.553
where: short stacking energy: -165.279
Base-Backbone interact. energy: -0.001
local terms energy: -158.911358
where:
bonds (distance) C4'-P energy: -31.078
bonds (distance) P-C4' energy: -23.965
flat angles C4'-P-C4' energy: -31.410
flat angles P-C4'-P energy: -25.447
tors. eta vs tors. theta energy: -47.012
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: 4
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -560.599031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.599031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.962762 (E_RNA)
where:
Base-Base interactions energy: -406.245
where: short stacking energy: -158.419
Base-Backbone interact. energy: -0.007
local terms energy: -154.710595
where:
bonds (distance) C4'-P energy: -26.496
bonds (distance) P-C4' energy: -29.810
flat angles C4'-P-C4' energy: -28.103
flat angles P-C4'-P energy: -22.672
tors. eta vs tors. theta energy: -47.629
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: 3
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -547.646107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.646107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.839138 (E_RNA)
where:
Base-Base interactions energy: -408.450
where: short stacking energy: -161.599
Base-Backbone interact. energy: -0.021
local terms energy: -140.321416
where:
bonds (distance) C4'-P energy: -24.258
bonds (distance) P-C4' energy: -21.269
flat angles C4'-P-C4' energy: -26.136
flat angles P-C4'-P energy: -20.312
tors. eta vs tors. theta energy: -48.346
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -505.153482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.153482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.378329 (E_RNA)
where:
Base-Base interactions energy: -366.505
where: short stacking energy: -139.312
Base-Backbone interact. energy: -1.793
local terms energy: -137.079532
where:
bonds (distance) C4'-P energy: -26.320
bonds (distance) P-C4' energy: -25.384
flat angles C4'-P-C4' energy: -30.473
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -35.105
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -479.615040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.615040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.875633 (E_RNA)
where:
Base-Base interactions energy: -359.697
where: short stacking energy: -132.089
Base-Backbone interact. energy: 2.543
local terms energy: -123.720915
where:
bonds (distance) C4'-P energy: -25.758
bonds (distance) P-C4' energy: -8.924
flat angles C4'-P-C4' energy: -30.024
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -36.195
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -498.214374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.214374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.383414 (E_RNA)
where:
Base-Base interactions energy: -367.857
where: short stacking energy: -135.692
Base-Backbone interact. energy: -1.092
local terms energy: -130.434052
where:
bonds (distance) C4'-P energy: -22.340
bonds (distance) P-C4' energy: -27.295
flat angles C4'-P-C4' energy: -29.203
flat angles P-C4'-P energy: -16.041
tors. eta vs tors. theta energy: -35.555
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -479.619726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.619726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.443248 (E_RNA)
where:
Base-Base interactions energy: -347.763
where: short stacking energy: -127.222
Base-Backbone interact. energy: -0.835
local terms energy: -131.844785
where:
bonds (distance) C4'-P energy: -24.169
bonds (distance) P-C4' energy: -29.207
flat angles C4'-P-C4' energy: -26.652
flat angles P-C4'-P energy: -15.264
tors. eta vs tors. theta energy: -36.552
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -450.353269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.353269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.630211 (E_RNA)
where:
Base-Base interactions energy: -333.183
where: short stacking energy: -126.744
Base-Backbone interact. energy: 2.627
local terms energy: -122.320016
where:
bonds (distance) C4'-P energy: -14.723
bonds (distance) P-C4' energy: -23.283
flat angles C4'-P-C4' energy: -30.289
flat angles P-C4'-P energy: -20.276
tors. eta vs tors. theta energy: -33.750
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -577.888434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.888434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.962495 (E_RNA)
where:
Base-Base interactions energy: -412.438
where: short stacking energy: -168.179
Base-Backbone interact. energy: -0.315
local terms energy: -165.209735
where:
bonds (distance) C4'-P energy: -29.270
bonds (distance) P-C4' energy: -27.463
flat angles C4'-P-C4' energy: -34.418
flat angles P-C4'-P energy: -23.877
tors. eta vs tors. theta energy: -50.182
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: 8
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -582.499847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.499847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.094460 (E_RNA)
where:
Base-Base interactions energy: -416.672
where: short stacking energy: -164.001
Base-Backbone interact. energy: -0.011
local terms energy: -166.410810
where:
bonds (distance) C4'-P energy: -30.213
bonds (distance) P-C4' energy: -26.246
flat angles C4'-P-C4' energy: -35.276
flat angles P-C4'-P energy: -24.744
tors. eta vs tors. theta energy: -49.931
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: 3, replica: 7
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -563.068504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.068504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.158690 (E_RNA)
where:
Base-Base interactions energy: -425.591
where: short stacking energy: -165.383
Base-Backbone interact. energy: -0.002
local terms energy: -139.291957
where:
bonds (distance) C4'-P energy: -20.980
bonds (distance) P-C4' energy: -16.087
flat angles C4'-P-C4' energy: -33.427
flat angles P-C4'-P energy: -20.580
tors. eta vs tors. theta energy: -48.217
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -565.608030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.608030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.791900 (E_RNA)
where:
Base-Base interactions energy: -409.617
where: short stacking energy: -159.027
Base-Backbone interact. energy: -0.002
local terms energy: -156.172904
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -20.855
flat angles C4'-P-C4' energy: -32.391
flat angles P-C4'-P energy: -30.087
tors. eta vs tors. theta energy: -47.343
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -545.870255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.870255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.028141 (E_RNA)
where:
Base-Base interactions energy: -393.252
where: short stacking energy: -146.802
Base-Backbone interact. energy: -0.305
local terms energy: -153.759965
where:
bonds (distance) C4'-P energy: -25.197
bonds (distance) P-C4' energy: -32.730
flat angles C4'-P-C4' energy: -26.091
flat angles P-C4'-P energy: -24.431
tors. eta vs tors. theta energy: -45.311
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -505.890916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.890916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.246836 (E_RNA)
where:
Base-Base interactions energy: -376.300
where: short stacking energy: -142.473
Base-Backbone interact. energy: 3.505
local terms energy: -134.451725
where:
bonds (distance) C4'-P energy: -21.536
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -29.901
flat angles P-C4'-P energy: -19.691
tors. eta vs tors. theta energy: -33.771
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -521.391581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.391581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.851205 (E_RNA)
where:
Base-Base interactions energy: -383.773
where: short stacking energy: -146.080
Base-Backbone interact. energy: -1.191
local terms energy: -136.887115
where:
bonds (distance) C4'-P energy: -22.733
bonds (distance) P-C4' energy: -28.248
flat angles C4'-P-C4' energy: -26.847
flat angles P-C4'-P energy: -20.603
tors. eta vs tors. theta energy: -38.456
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -473.928510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.928510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.874431 (E_RNA)
where:
Base-Base interactions energy: -344.156
where: short stacking energy: -131.260
Base-Backbone interact. energy: -0.023
local terms energy: -130.695709
where:
bonds (distance) C4'-P energy: -20.608
bonds (distance) P-C4' energy: -19.585
flat angles C4'-P-C4' energy: -30.446
flat angles P-C4'-P energy: -24.376
tors. eta vs tors. theta energy: -35.680
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -462.578017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.578017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.515851 (E_RNA)
where:
Base-Base interactions energy: -341.880
where: short stacking energy: -128.782
Base-Backbone interact. energy: -0.196
local terms energy: -122.817632
where:
bonds (distance) C4'-P energy: -16.535
bonds (distance) P-C4' energy: -24.375
flat angles C4'-P-C4' energy: -28.702
flat angles P-C4'-P energy: -18.478
tors. eta vs tors. theta energy: -34.727
Dist. restrs. and SS energy: 1.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -454.699382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.699382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.815503 (E_RNA)
where:
Base-Base interactions energy: -343.976
where: short stacking energy: -130.782
Base-Backbone interact. energy: -0.145
local terms energy: -115.694532
where:
bonds (distance) C4'-P energy: -10.317
bonds (distance) P-C4' energy: -27.681
flat angles C4'-P-C4' energy: -24.481
flat angles P-C4'-P energy: -19.388
tors. eta vs tors. theta energy: -33.827
Dist. restrs. and SS energy: 5.116 (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: 1
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -592.130253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.130253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.316878 (E_RNA)
where:
Base-Base interactions energy: -424.751
where: short stacking energy: -171.567
Base-Backbone interact. energy: -0.044
local terms energy: -167.521538
where:
bonds (distance) C4'-P energy: -30.123
bonds (distance) P-C4' energy: -30.210
flat angles C4'-P-C4' energy: -33.244
flat angles P-C4'-P energy: -22.861
tors. eta vs tors. theta energy: -51.083
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: 457
Temperature: 0.950000
Total energy: -581.021074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.021074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.281206 (E_RNA)
where:
Base-Base interactions energy: -416.118
where: short stacking energy: -167.916
Base-Backbone interact. energy: -0.104
local terms energy: -165.257764
where:
bonds (distance) C4'-P energy: -26.161
bonds (distance) P-C4' energy: -26.455
flat angles C4'-P-C4' energy: -34.488
flat angles P-C4'-P energy: -25.684
tors. eta vs tors. theta energy: -52.470
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -572.854858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.854858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.106604 (E_RNA)
where:
Base-Base interactions energy: -415.145
where: short stacking energy: -169.531
Base-Backbone interact. energy: -0.000
local terms energy: -157.961122
where:
bonds (distance) C4'-P energy: -23.474
bonds (distance) P-C4' energy: -29.419
flat angles C4'-P-C4' energy: -31.750
flat angles P-C4'-P energy: -25.220
tors. eta vs tors. theta energy: -48.098
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -559.794463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.794463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.310303 (E_RNA)
where:
Base-Base interactions energy: -407.180
where: short stacking energy: -157.701
Base-Backbone interact. energy: -0.416
local terms energy: -153.813456
where:
bonds (distance) C4'-P energy: -27.962
bonds (distance) P-C4' energy: -27.500
flat angles C4'-P-C4' energy: -28.980
flat angles P-C4'-P energy: -22.086
tors. eta vs tors. theta energy: -47.286
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -564.541539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.541539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.650988 (E_RNA)
where:
Base-Base interactions energy: -412.625
where: short stacking energy: -164.136
Base-Backbone interact. energy: -0.005
local terms energy: -152.326489
where:
bonds (distance) C4'-P energy: -24.007
bonds (distance) P-C4' energy: -31.216
flat angles C4'-P-C4' energy: -32.169
flat angles P-C4'-P energy: -17.485
tors. eta vs tors. theta energy: -47.450
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -520.306758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.306758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.605870 (E_RNA)
where:
Base-Base interactions energy: -382.387
where: short stacking energy: -145.627
Base-Backbone interact. energy: 3.379
local terms energy: -141.597820
where:
bonds (distance) C4'-P energy: -23.996
bonds (distance) P-C4' energy: -29.078
flat angles C4'-P-C4' energy: -26.318
flat angles P-C4'-P energy: -25.432
tors. eta vs tors. theta energy: -36.774
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: 9
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -503.615351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.615351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.978792 (E_RNA)
where:
Base-Base interactions energy: -375.431
where: short stacking energy: -138.520
Base-Backbone interact. energy: 2.112
local terms energy: -131.659781
where:
bonds (distance) C4'-P energy: -23.780
bonds (distance) P-C4' energy: -23.031
flat angles C4'-P-C4' energy: -30.387
flat angles P-C4'-P energy: -21.043
tors. eta vs tors. theta energy: -33.419
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: 8, replica: 10
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -477.153609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.153609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.502030 (E_RNA)
where:
Base-Base interactions energy: -350.909
where: short stacking energy: -135.854
Base-Backbone interact. energy: 0.988
local terms energy: -129.757172
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -17.629
flat angles C4'-P-C4' energy: -32.999
flat angles P-C4'-P energy: -19.731
tors. eta vs tors. theta energy: -31.495
Dist. restrs. and SS energy: 2.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -469.707521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.707521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.782368 (E_RNA)
where:
Base-Base interactions energy: -346.857
where: short stacking energy: -132.317
Base-Backbone interact. energy: -0.188
local terms energy: -124.972638
where:
bonds (distance) C4'-P energy: -25.016
bonds (distance) P-C4' energy: -16.309
flat angles C4'-P-C4' energy: -26.002
flat angles P-C4'-P energy: -22.534
tors. eta vs tors. theta energy: -35.112
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -465.913051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.913051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.973659 (E_RNA)
where:
Base-Base interactions energy: -338.004
where: short stacking energy: -119.069
Base-Backbone interact. energy: 0.505
local terms energy: -130.475334
where:
bonds (distance) C4'-P energy: -21.879
bonds (distance) P-C4' energy: -27.038
flat angles C4'-P-C4' energy: -25.381
flat angles P-C4'-P energy: -17.775
tors. eta vs tors. theta energy: -38.402
Dist. restrs. and SS energy: 2.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -582.643635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.643635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.145432 (E_RNA)
where:
Base-Base interactions energy: -416.542
where: short stacking energy: -167.614
Base-Backbone interact. energy: -0.004
local terms energy: -167.755977
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -30.134
flat angles C4'-P-C4' energy: -34.059
flat angles P-C4'-P energy: -28.840
tors. eta vs tors. theta energy: -49.025
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -576.652727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.652727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.763921 (E_RNA)
where:
Base-Base interactions energy: -416.747
where: short stacking energy: -165.094
Base-Backbone interact. energy: -0.090
local terms energy: -159.926995
where:
bonds (distance) C4'-P energy: -24.522
bonds (distance) P-C4' energy: -29.968
flat angles C4'-P-C4' energy: -37.235
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -47.779
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: 8
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -573.520833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.520833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.676056 (E_RNA)
where:
Base-Base interactions energy: -412.250
where: short stacking energy: -162.751
Base-Backbone interact. energy: -0.007
local terms energy: -161.418315
where:
bonds (distance) C4'-P energy: -30.192
bonds (distance) P-C4' energy: -26.971
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -25.250
tors. eta vs tors. theta energy: -46.754
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: 3
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -555.918132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.918132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.016481 (E_RNA)
where:
Base-Base interactions energy: -404.676
where: short stacking energy: -155.208
Base-Backbone interact. energy: -0.157
local terms energy: -153.647406
where:
bonds (distance) C4'-P energy: -23.523
bonds (distance) P-C4' energy: -29.578
flat angles C4'-P-C4' energy: -32.855
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -44.108
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.463 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -562.781270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.781270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.272999 (E_RNA)
where:
Base-Base interactions energy: -409.842
where: short stacking energy: -159.601
Base-Backbone interact. energy: -0.006
local terms energy: -154.224674
where:
bonds (distance) C4'-P energy: -29.083
bonds (distance) P-C4' energy: -25.803
flat angles C4'-P-C4' energy: -30.806
flat angles P-C4'-P energy: -21.654
tors. eta vs tors. theta energy: -46.878
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -517.595700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.595700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.037707 (E_RNA)
where:
Base-Base interactions energy: -384.082
where: short stacking energy: -147.180
Base-Backbone interact. energy: 0.665
local terms energy: -134.621118
where:
bonds (distance) C4'-P energy: -15.404
bonds (distance) P-C4' energy: -28.415
flat angles C4'-P-C4' energy: -32.894
flat angles P-C4'-P energy: -20.225
tors. eta vs tors. theta energy: -37.683
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: 9
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -504.055196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.055196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.938881 (E_RNA)
where:
Base-Base interactions energy: -379.785
where: short stacking energy: -140.720
Base-Backbone interact. energy: -0.431
local terms energy: -124.723682
where:
bonds (distance) C4'-P energy: -23.515
bonds (distance) P-C4' energy: -22.701
flat angles C4'-P-C4' energy: -26.794
flat angles P-C4'-P energy: -13.744
tors. eta vs tors. theta energy: -37.969
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: 8, replica: 10
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -465.096326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.096326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.592577 (E_RNA)
where:
Base-Base interactions energy: -340.414
where: short stacking energy: -134.946
Base-Backbone interact. energy: -0.033
local terms energy: -127.145835
where:
bonds (distance) C4'-P energy: -26.494
bonds (distance) P-C4' energy: -25.621
flat angles C4'-P-C4' energy: -21.768
flat angles P-C4'-P energy: -23.479
tors. eta vs tors. theta energy: -29.784
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: 9, replica: 5
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -470.875292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.875292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.150780 (E_RNA)
where:
Base-Base interactions energy: -347.709
where: short stacking energy: -133.379
Base-Backbone interact. energy: -0.395
local terms energy: -125.266985
where:
bonds (distance) C4'-P energy: -18.953
bonds (distance) P-C4' energy: -29.258
flat angles C4'-P-C4' energy: -24.689
flat angles P-C4'-P energy: -16.118
tors. eta vs tors. theta energy: -36.248
Dist. restrs. and SS energy: 2.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -466.328239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.328239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.296693 (E_RNA)
where:
Base-Base interactions energy: -339.178
where: short stacking energy: -129.136
Base-Backbone interact. energy: -0.145
local terms energy: -130.974020
where:
bonds (distance) C4'-P energy: -20.264
bonds (distance) P-C4' energy: -23.264
flat angles C4'-P-C4' energy: -30.003
flat angles P-C4'-P energy: -19.533
tors. eta vs tors. theta energy: -37.910
Dist. restrs. and SS energy: 3.968 (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: 7
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -582.671928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.671928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.972576 (E_RNA)
where:
Base-Base interactions energy: -421.612
where: short stacking energy: -172.987
Base-Backbone interact. energy: -0.457
local terms energy: -161.652546
where:
bonds (distance) C4'-P energy: -29.807
bonds (distance) P-C4' energy: -25.137
flat angles C4'-P-C4' energy: -32.195
flat angles P-C4'-P energy: -24.491
tors. eta vs tors. theta energy: -50.022
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -579.928595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.928595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.132071 (E_RNA)
where:
Base-Base interactions energy: -422.588
where: short stacking energy: -169.128
Base-Backbone interact. energy: -0.002
local terms energy: -157.542648
where:
bonds (distance) C4'-P energy: -22.484
bonds (distance) P-C4' energy: -32.573
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -22.224
tors. eta vs tors. theta energy: -49.511
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: 459
Temperature: 1.000000
Total energy: -567.952746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.952746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.428898 (E_RNA)
where:
Base-Base interactions energy: -412.291
where: short stacking energy: -167.253
Base-Backbone interact. energy: -0.328
local terms energy: -155.809578
where:
bonds (distance) C4'-P energy: -29.883
bonds (distance) P-C4' energy: -24.065
flat angles C4'-P-C4' energy: -30.538
flat angles P-C4'-P energy: -20.170
tors. eta vs tors. theta energy: -51.154
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -570.819142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.819142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.179297 (E_RNA)
where:
Base-Base interactions energy: -405.152
where: short stacking energy: -163.738
Base-Backbone interact. energy: -0.002
local terms energy: -166.025225
where:
bonds (distance) C4'-P energy: -27.670
bonds (distance) P-C4' energy: -28.938
flat angles C4'-P-C4' energy: -34.266
flat angles P-C4'-P energy: -26.078
tors. eta vs tors. theta energy: -49.074
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -550.028539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.028539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.486214 (E_RNA)
where:
Base-Base interactions energy: -402.881
where: short stacking energy: -158.955
Base-Backbone interact. energy: -0.002
local terms energy: -147.603953
where:
bonds (distance) C4'-P energy: -17.176
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -33.284
flat angles P-C4'-P energy: -21.283
tors. eta vs tors. theta energy: -46.529
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -509.729145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.729145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.645089 (E_RNA)
where:
Base-Base interactions energy: -386.124
where: short stacking energy: -145.086
Base-Backbone interact. energy: 4.563
local terms energy: -129.084358
where:
bonds (distance) C4'-P energy: -24.058
bonds (distance) P-C4' energy: -25.705
flat angles C4'-P-C4' energy: -28.027
flat angles P-C4'-P energy: -15.834
tors. eta vs tors. theta energy: -35.461
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: 7, replica: 6
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -524.034819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.034819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.396897 (E_RNA)
where:
Base-Base interactions energy: -391.085
where: short stacking energy: -143.442
Base-Backbone interact. energy: 0.093
local terms energy: -133.404284
where:
bonds (distance) C4'-P energy: -23.755
bonds (distance) P-C4' energy: -19.051
flat angles C4'-P-C4' energy: -28.778
flat angles P-C4'-P energy: -26.130
tors. eta vs tors. theta energy: -35.690
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -498.302660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.302660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.088157 (E_RNA)
where:
Base-Base interactions energy: -365.802
where: short stacking energy: -148.006
Base-Backbone interact. energy: -0.297
local terms energy: -132.988684
where:
bonds (distance) C4'-P energy: -23.888
bonds (distance) P-C4' energy: -24.053
flat angles C4'-P-C4' energy: -24.274
flat angles P-C4'-P energy: -19.519
tors. eta vs tors. theta energy: -41.254
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: 10
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -476.005388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.005388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.971877 (E_RNA)
where:
Base-Base interactions energy: -344.785
where: short stacking energy: -123.428
Base-Backbone interact. energy: 0.361
local terms energy: -132.547305
where:
bonds (distance) C4'-P energy: -24.020
bonds (distance) P-C4' energy: -29.478
flat angles C4'-P-C4' energy: -24.212
flat angles P-C4'-P energy: -19.167
tors. eta vs tors. theta energy: -35.670
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: 10, replica: 2
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -461.603206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.603206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.486604 (E_RNA)
where:
Base-Base interactions energy: -331.952
where: short stacking energy: -121.820
Base-Backbone interact. energy: -0.106
local terms energy: -134.773040
where:
bonds (distance) C4'-P energy: -22.134
bonds (distance) P-C4' energy: -27.935
flat angles C4'-P-C4' energy: -27.042
flat angles P-C4'-P energy: -20.846
tors. eta vs tors. theta energy: -36.815
Dist. restrs. and SS energy: 3.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -587.397547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.397547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.677126 (E_RNA)
where:
Base-Base interactions energy: -428.289
where: short stacking energy: -173.067
Base-Backbone interact. energy: -0.002
local terms energy: -159.386113
where:
bonds (distance) C4'-P energy: -28.673
bonds (distance) P-C4' energy: -25.123
flat angles C4'-P-C4' energy: -32.550
flat angles P-C4'-P energy: -23.764
tors. eta vs tors. theta energy: -49.277
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: 2, replica: 7
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -568.679420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.679420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.113838 (E_RNA)
where:
Base-Base interactions energy: -415.750
where: short stacking energy: -165.060
Base-Backbone interact. energy: -0.219
local terms energy: -153.144625
where:
bonds (distance) C4'-P energy: -26.066
bonds (distance) P-C4' energy: -25.034
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -22.719
tors. eta vs tors. theta energy: -49.676
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: 3, replica: 4
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -575.448468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.448468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.037868 (E_RNA)
where:
Base-Base interactions energy: -415.551
where: short stacking energy: -166.372
Base-Backbone interact. energy: -0.002
local terms energy: -160.485635
where:
bonds (distance) C4'-P energy: -30.225
bonds (distance) P-C4' energy: -25.801
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -25.040
tors. eta vs tors. theta energy: -47.146
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -566.648502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.648502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.875524 (E_RNA)
where:
Base-Base interactions energy: -407.794
where: short stacking energy: -167.885
Base-Backbone interact. energy: -0.041
local terms energy: -159.040669
where:
bonds (distance) C4'-P energy: -21.904
bonds (distance) P-C4' energy: -32.375
flat angles C4'-P-C4' energy: -31.292
flat angles P-C4'-P energy: -27.374
tors. eta vs tors. theta energy: -46.096
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: 3
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -551.382463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.382463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.433261 (E_RNA)
where:
Base-Base interactions energy: -408.561
where: short stacking energy: -156.066
Base-Backbone interact. energy: -0.008
local terms energy: -142.864696
where:
bonds (distance) C4'-P energy: -19.678
bonds (distance) P-C4' energy: -29.699
flat angles C4'-P-C4' energy: -31.184
flat angles P-C4'-P energy: -18.495
tors. eta vs tors. theta energy: -43.809
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: 9
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -510.606299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.606299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.824793 (E_RNA)
where:
Base-Base interactions energy: -366.089
where: short stacking energy: -140.622
Base-Backbone interact. energy: 2.141
local terms energy: -148.876946
where:
bonds (distance) C4'-P energy: -30.259
bonds (distance) P-C4' energy: -27.501
flat angles C4'-P-C4' energy: -29.807
flat angles P-C4'-P energy: -22.766
tors. eta vs tors. theta energy: -38.543
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: 7, replica: 6
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -487.442491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.442491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.581659 (E_RNA)
where:
Base-Base interactions energy: -360.947
where: short stacking energy: -139.873
Base-Backbone interact. energy: -0.175
local terms energy: -127.459191
where:
bonds (distance) C4'-P energy: -26.877
bonds (distance) P-C4' energy: -20.747
flat angles C4'-P-C4' energy: -27.320
flat angles P-C4'-P energy: -17.796
tors. eta vs tors. theta energy: -34.720
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: 8, replica: 5
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -494.528773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.528773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.835529 (E_RNA)
where:
Base-Base interactions energy: -368.840
where: short stacking energy: -137.985
Base-Backbone interact. energy: 4.840
local terms energy: -131.884318
where:
bonds (distance) C4'-P energy: -22.172
bonds (distance) P-C4' energy: -25.694
flat angles C4'-P-C4' energy: -27.338
flat angles P-C4'-P energy: -16.520
tors. eta vs tors. theta energy: -40.160
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -478.985621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.985621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.059637 (E_RNA)
where:
Base-Base interactions energy: -361.669
where: short stacking energy: -132.098
Base-Backbone interact. energy: 0.397
local terms energy: -118.979058
where:
bonds (distance) C4'-P energy: -18.357
bonds (distance) P-C4' energy: -21.591
flat angles C4'-P-C4' energy: -30.373
flat angles P-C4'-P energy: -13.853
tors. eta vs tors. theta energy: -34.805
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -444.277258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.277258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.594106 (E_RNA)
where:
Base-Base interactions energy: -324.013
where: short stacking energy: -129.017
Base-Backbone interact. energy: -0.312
local terms energy: -125.762895
where:
bonds (distance) C4'-P energy: -21.928
bonds (distance) P-C4' energy: -24.844
flat angles C4'-P-C4' energy: -30.019
flat angles P-C4'-P energy: -13.050
tors. eta vs tors. theta energy: -35.922
Dist. restrs. and SS energy: 4.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -589.196454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.196454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.295909 (E_RNA)
where:
Base-Base interactions energy: -424.145
where: short stacking energy: -168.474
Base-Backbone interact. energy: -0.164
local terms energy: -164.986702
where:
bonds (distance) C4'-P energy: -29.014
bonds (distance) P-C4' energy: -30.037
flat angles C4'-P-C4' energy: -30.841
flat angles P-C4'-P energy: -24.239
tors. eta vs tors. theta energy: -50.856
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -575.616675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.616675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.818542 (E_RNA)
where:
Base-Base interactions energy: -405.238
where: short stacking energy: -161.989
Base-Backbone interact. energy: -0.035
local terms energy: -170.545565
where:
bonds (distance) C4'-P energy: -29.339
bonds (distance) P-C4' energy: -33.755
flat angles C4'-P-C4' energy: -32.924
flat angles P-C4'-P energy: -27.413
tors. eta vs tors. theta energy: -47.114
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: 461
Temperature: 1.000000
Total energy: -558.846635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.846635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.161547 (E_RNA)
where:
Base-Base interactions energy: -405.847
where: short stacking energy: -159.496
Base-Backbone interact. energy: -0.002
local terms energy: -153.312668
where:
bonds (distance) C4'-P energy: -30.617
bonds (distance) P-C4' energy: -26.130
flat angles C4'-P-C4' energy: -27.394
flat angles P-C4'-P energy: -24.082
tors. eta vs tors. theta energy: -45.089
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: 461
Temperature: 1.050000
Total energy: -566.200322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.200322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.747737 (E_RNA)
where:
Base-Base interactions energy: -412.764
where: short stacking energy: -166.201
Base-Backbone interact. energy: -0.026
local terms energy: -153.958285
where:
bonds (distance) C4'-P energy: -21.036
bonds (distance) P-C4' energy: -29.406
flat angles C4'-P-C4' energy: -33.821
flat angles P-C4'-P energy: -22.445
tors. eta vs tors. theta energy: -47.250
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -561.038379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.038379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.385725 (E_RNA)
where:
Base-Base interactions energy: -407.608
where: short stacking energy: -162.578
Base-Backbone interact. energy: -0.001
local terms energy: -153.777050
where:
bonds (distance) C4'-P energy: -24.693
bonds (distance) P-C4' energy: -26.128
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -22.463
tors. eta vs tors. theta energy: -47.421
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: 461
Temperature: 1.150000
Total energy: -519.022209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.022209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.469704 (E_RNA)
where:
Base-Base interactions energy: -372.913
where: short stacking energy: -145.625
Base-Backbone interact. energy: -0.592
local terms energy: -146.964941
where:
bonds (distance) C4'-P energy: -29.284
bonds (distance) P-C4' energy: -33.002
flat angles C4'-P-C4' energy: -27.634
flat angles P-C4'-P energy: -18.146
tors. eta vs tors. theta energy: -38.899
Dist. restrs. and SS energy: 1.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -504.188792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.188792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.621194 (E_RNA)
where:
Base-Base interactions energy: -372.441
where: short stacking energy: -138.007
Base-Backbone interact. energy: 2.800
local terms energy: -135.584765
where:
bonds (distance) C4'-P energy: -21.272
bonds (distance) P-C4' energy: -23.864
flat angles C4'-P-C4' energy: -30.082
flat angles P-C4'-P energy: -20.205
tors. eta vs tors. theta energy: -40.162
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -485.850813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.850813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.218358 (E_RNA)
where:
Base-Base interactions energy: -360.381
where: short stacking energy: -132.681
Base-Backbone interact. energy: -1.007
local terms energy: -125.829814
where:
bonds (distance) C4'-P energy: -13.274
bonds (distance) P-C4' energy: -23.903
flat angles C4'-P-C4' energy: -32.884
flat angles P-C4'-P energy: -21.770
tors. eta vs tors. theta energy: -33.999
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -487.454064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.454064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.666451 (E_RNA)
where:
Base-Base interactions energy: -374.940
where: short stacking energy: -141.100
Base-Backbone interact. energy: -0.668
local terms energy: -113.058633
where:
bonds (distance) C4'-P energy: -19.928
bonds (distance) P-C4' energy: -24.074
flat angles C4'-P-C4' energy: -22.387
flat angles P-C4'-P energy: -10.180
tors. eta vs tors. theta energy: -36.488
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -429.229805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.229805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.218539 (E_RNA)
where:
Base-Base interactions energy: -320.442
where: short stacking energy: -113.305
Base-Backbone interact. energy: 0.969
local terms energy: -110.745627
where:
bonds (distance) C4'-P energy: -21.142
bonds (distance) P-C4' energy: -27.624
flat angles C4'-P-C4' energy: -25.372
flat angles P-C4'-P energy: -7.005
tors. eta vs tors. theta energy: -29.603
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -588.305417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.305417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.488007 (E_RNA)
where:
Base-Base interactions energy: -427.126
where: short stacking energy: -171.330
Base-Backbone interact. energy: -0.001
local terms energy: -161.360104
where:
bonds (distance) C4'-P energy: -26.972
bonds (distance) P-C4' energy: -31.712
flat angles C4'-P-C4' energy: -29.560
flat angles P-C4'-P energy: -24.797
tors. eta vs tors. theta energy: -48.320
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -585.064907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.064907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.236883 (E_RNA)
where:
Base-Base interactions energy: -428.151
where: short stacking energy: -171.477
Base-Backbone interact. energy: -0.002
local terms energy: -157.084303
where:
bonds (distance) C4'-P energy: -24.200
bonds (distance) P-C4' energy: -28.878
flat angles C4'-P-C4' energy: -32.143
flat angles P-C4'-P energy: -20.140
tors. eta vs tors. theta energy: -51.723
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: 3
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -569.181144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.181144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.893229 (E_RNA)
where:
Base-Base interactions energy: -411.369
where: short stacking energy: -160.381
Base-Backbone interact. energy: -0.000
local terms energy: -158.523636
where:
bonds (distance) C4'-P energy: -28.004
bonds (distance) P-C4' energy: -27.510
flat angles C4'-P-C4' energy: -34.026
flat angles P-C4'-P energy: -23.141
tors. eta vs tors. theta energy: -45.843
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -547.608268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.608268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.998477 (E_RNA)
where:
Base-Base interactions energy: -401.703
where: short stacking energy: -150.659
Base-Backbone interact. energy: -0.015
local terms energy: -146.310422
where:
bonds (distance) C4'-P energy: -18.938
bonds (distance) P-C4' energy: -29.054
flat angles C4'-P-C4' energy: -31.583
flat angles P-C4'-P energy: -18.969
tors. eta vs tors. theta energy: -47.766
Dist. restrs. and SS energy: 0.390 (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: 462
Temperature: 1.100000
Total energy: -529.471516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.471516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.424963 (E_RNA)
where:
Base-Base interactions energy: -391.142
where: short stacking energy: -149.197
Base-Backbone interact. energy: -0.109
local terms energy: -139.173407
where:
bonds (distance) C4'-P energy: -18.596
bonds (distance) P-C4' energy: -33.327
flat angles C4'-P-C4' energy: -29.523
flat angles P-C4'-P energy: -21.301
tors. eta vs tors. theta energy: -36.426
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: 6, replica: 1
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -557.834609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.834609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.565445 (E_RNA)
where:
Base-Base interactions energy: -412.076
where: short stacking energy: -167.388
Base-Backbone interact. energy: -0.114
local terms energy: -146.375063
where:
bonds (distance) C4'-P energy: -18.290
bonds (distance) P-C4' energy: -24.065
flat angles C4'-P-C4' energy: -31.110
flat angles P-C4'-P energy: -21.197
tors. eta vs tors. theta energy: -51.712
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -514.281051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.281051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.465494 (E_RNA)
where:
Base-Base interactions energy: -385.647
where: short stacking energy: -142.105
Base-Backbone interact. energy: 4.064
local terms energy: -136.026792
where:
bonds (distance) C4'-P energy: -22.392
bonds (distance) P-C4' energy: -21.663
flat angles C4'-P-C4' energy: -30.931
flat angles P-C4'-P energy: -23.038
tors. eta vs tors. theta energy: -38.003
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.144 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -483.426419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.426419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.136391 (E_RNA)
where:
Base-Base interactions energy: -354.686
where: short stacking energy: -139.213
Base-Backbone interact. energy: -0.190
local terms energy: -132.422942
where:
bonds (distance) C4'-P energy: -23.392
bonds (distance) P-C4' energy: -25.590
flat angles C4'-P-C4' energy: -31.028
flat angles P-C4'-P energy: -15.603
tors. eta vs tors. theta energy: -36.810
Dist. restrs. and SS energy: 2.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -479.902584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.902584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.726824 (E_RNA)
where:
Base-Base interactions energy: -358.804
where: short stacking energy: -140.391
Base-Backbone interact. energy: 0.658
local terms energy: -122.655671
where:
bonds (distance) C4'-P energy: -22.301
bonds (distance) P-C4' energy: -23.799
flat angles C4'-P-C4' energy: -29.535
flat angles P-C4'-P energy: -14.195
tors. eta vs tors. theta energy: -32.826
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -438.229028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.229028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.302500 (E_RNA)
where:
Base-Base interactions energy: -313.303
where: short stacking energy: -114.157
Base-Backbone interact. energy: -0.515
local terms energy: -129.484375
where:
bonds (distance) C4'-P energy: -22.416
bonds (distance) P-C4' energy: -26.276
flat angles C4'-P-C4' energy: -30.086
flat angles P-C4'-P energy: -20.559
tors. eta vs tors. theta energy: -30.148
Dist. restrs. and SS energy: 5.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -598.664005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.664005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.097856 (E_RNA)
where:
Base-Base interactions energy: -422.952
where: short stacking energy: -167.983
Base-Backbone interact. energy: -0.157
local terms energy: -175.989092
where:
bonds (distance) C4'-P energy: -31.500
bonds (distance) P-C4' energy: -31.971
flat angles C4'-P-C4' energy: -35.271
flat angles P-C4'-P energy: -25.933
tors. eta vs tors. theta energy: -51.314
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: 4
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -571.995082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.995082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.027088 (E_RNA)
where:
Base-Base interactions energy: -417.458
where: short stacking energy: -163.332
Base-Backbone interact. energy: -0.001
local terms energy: -154.568825
where:
bonds (distance) C4'-P energy: -26.636
bonds (distance) P-C4' energy: -30.229
flat angles C4'-P-C4' energy: -24.025
flat angles P-C4'-P energy: -25.695
tors. eta vs tors. theta energy: -47.984
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: 3, replica: 3
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -571.149606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.149606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.367760 (E_RNA)
where:
Base-Base interactions energy: -421.388
where: short stacking energy: -167.007
Base-Backbone interact. energy: -0.580
local terms energy: -152.642199
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -21.080
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -22.856
tors. eta vs tors. theta energy: -49.315
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.242 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -525.561742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.561742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.845210 (E_RNA)
where:
Base-Base interactions energy: -382.883
where: short stacking energy: -139.529
Base-Backbone interact. energy: 0.449
local terms energy: -143.410693
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -31.047
flat angles C4'-P-C4' energy: -27.786
flat angles P-C4'-P energy: -19.990
tors. eta vs tors. theta energy: -37.100
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -512.593986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.593986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.810146 (E_RNA)
where:
Base-Base interactions energy: -387.798
where: short stacking energy: -139.204
Base-Backbone interact. energy: -0.249
local terms energy: -124.828998
where:
bonds (distance) C4'-P energy: -13.948
bonds (distance) P-C4' energy: -18.736
flat angles C4'-P-C4' energy: -29.137
flat angles P-C4'-P energy: -22.254
tors. eta vs tors. theta energy: -40.755
Dist. restrs. and SS energy: 0.216 (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: 1
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -542.535666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.535666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.908700 (E_RNA)
where:
Base-Base interactions energy: -399.951
where: short stacking energy: -147.680
Base-Backbone interact. energy: -0.432
local terms energy: -142.525984
where:
bonds (distance) C4'-P energy: -22.924
bonds (distance) P-C4' energy: -26.243
flat angles C4'-P-C4' energy: -25.794
flat angles P-C4'-P energy: -22.888
tors. eta vs tors. theta energy: -44.677
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: 7, replica: 6
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -515.274077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.274077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.121288 (E_RNA)
where:
Base-Base interactions energy: -378.728
where: short stacking energy: -140.088
Base-Backbone interact. energy: 0.626
local terms energy: -138.472185
where:
bonds (distance) C4'-P energy: -26.456
bonds (distance) P-C4' energy: -24.213
flat angles C4'-P-C4' energy: -29.663
flat angles P-C4'-P energy: -20.377
tors. eta vs tors. theta energy: -37.763
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -490.066656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.066656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.558847 (E_RNA)
where:
Base-Base interactions energy: -372.614
where: short stacking energy: -135.600
Base-Backbone interact. energy: 4.690
local terms energy: -122.634711
where:
bonds (distance) C4'-P energy: -21.933
bonds (distance) P-C4' energy: -21.471
flat angles C4'-P-C4' energy: -27.325
flat angles P-C4'-P energy: -18.257
tors. eta vs tors. theta energy: -33.649
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: 10
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -456.090880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.090880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.590676 (E_RNA)
where:
Base-Base interactions energy: -344.306
where: short stacking energy: -125.017
Base-Backbone interact. energy: -1.141
local terms energy: -111.143054
where:
bonds (distance) C4'-P energy: -20.944
bonds (distance) P-C4' energy: -20.053
flat angles C4'-P-C4' energy: -29.260
flat angles P-C4'-P energy: -8.113
tors. eta vs tors. theta energy: -32.772
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: 10, replica: 2
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -427.178792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.178792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.169760 (E_RNA)
where:
Base-Base interactions energy: -310.520
where: short stacking energy: -110.872
Base-Backbone interact. energy: -0.165
local terms energy: -118.484623
where:
bonds (distance) C4'-P energy: -22.010
bonds (distance) P-C4' energy: -23.876
flat angles C4'-P-C4' energy: -24.411
flat angles P-C4'-P energy: -18.184
tors. eta vs tors. theta energy: -30.004
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -591.998589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.998589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.027472 (E_RNA)
where:
Base-Base interactions energy: -427.331
where: short stacking energy: -166.633
Base-Backbone interact. energy: -0.055
local terms energy: -164.641716
where:
bonds (distance) C4'-P energy: -24.537
bonds (distance) P-C4' energy: -31.473
flat angles C4'-P-C4' energy: -31.598
flat angles P-C4'-P energy: -25.991
tors. eta vs tors. theta energy: -51.042
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: 4
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -576.275671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.275671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.410829 (E_RNA)
where:
Base-Base interactions energy: -413.946
where: short stacking energy: -162.815
Base-Backbone interact. energy: -0.356
local terms energy: -162.108718
where:
bonds (distance) C4'-P energy: -28.230
bonds (distance) P-C4' energy: -28.974
flat angles C4'-P-C4' energy: -32.585
flat angles P-C4'-P energy: -21.971
tors. eta vs tors. theta energy: -50.349
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: 3
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -565.962360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.962360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.440650 (E_RNA)
where:
Base-Base interactions energy: -408.271
where: short stacking energy: -161.399
Base-Backbone interact. energy: -0.043
local terms energy: -158.126351
where:
bonds (distance) C4'-P energy: -24.507
bonds (distance) P-C4' energy: -27.696
flat angles C4'-P-C4' energy: -34.219
flat angles P-C4'-P energy: -25.139
tors. eta vs tors. theta energy: -46.566
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -525.838201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.838201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.044588 (E_RNA)
where:
Base-Base interactions energy: -390.656
where: short stacking energy: -147.142
Base-Backbone interact. energy: 0.198
local terms energy: -135.650746
where:
bonds (distance) C4'-P energy: -24.205
bonds (distance) P-C4' energy: -28.167
flat angles C4'-P-C4' energy: -26.972
flat angles P-C4'-P energy: -16.350
tors. eta vs tors. theta energy: -39.956
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -547.178510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.178510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.554420 (E_RNA)
where:
Base-Base interactions energy: -398.808
where: short stacking energy: -155.963
Base-Backbone interact. energy: -0.005
local terms energy: -148.741068
where:
bonds (distance) C4'-P energy: -23.552
bonds (distance) P-C4' energy: -29.089
flat angles C4'-P-C4' energy: -29.297
flat angles P-C4'-P energy: -16.700
tors. eta vs tors. theta energy: -50.104
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: 7
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -526.466577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.466577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.832970 (E_RNA)
where:
Base-Base interactions energy: -388.918
where: short stacking energy: -149.496
Base-Backbone interact. energy: -0.137
local terms energy: -140.147200
where:
bonds (distance) C4'-P energy: -23.288
bonds (distance) P-C4' energy: -23.232
flat angles C4'-P-C4' energy: -28.912
flat angles P-C4'-P energy: -22.426
tors. eta vs tors. theta energy: -42.289
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.369 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -488.591684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.591684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.360277 (E_RNA)
where:
Base-Base interactions energy: -359.456
where: short stacking energy: -132.453
Base-Backbone interact. energy: 3.425
local terms energy: -135.328716
where:
bonds (distance) C4'-P energy: -32.462
bonds (distance) P-C4' energy: -22.967
flat angles C4'-P-C4' energy: -31.239
flat angles P-C4'-P energy: -15.189
tors. eta vs tors. theta energy: -33.473
Dist. restrs. and SS energy: 2.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -483.405820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.405820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.125659 (E_RNA)
where:
Base-Base interactions energy: -357.124
where: short stacking energy: -141.060
Base-Backbone interact. energy: -0.309
local terms energy: -127.693037
where:
bonds (distance) C4'-P energy: -20.756
bonds (distance) P-C4' energy: -17.934
flat angles C4'-P-C4' energy: -29.408
flat angles P-C4'-P energy: -19.736
tors. eta vs tors. theta energy: -39.858
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -454.835166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.835166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.328186 (E_RNA)
where:
Base-Base interactions energy: -339.262
where: short stacking energy: -126.441
Base-Backbone interact. energy: 4.210
local terms energy: -124.619004
where:
bonds (distance) C4'-P energy: -26.120
bonds (distance) P-C4' energy: -19.373
flat angles C4'-P-C4' energy: -25.927
flat angles P-C4'-P energy: -21.591
tors. eta vs tors. theta energy: -31.608
Dist. restrs. and SS energy: 2.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -437.351594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.351594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.436886 (E_RNA)
where:
Base-Base interactions energy: -316.635
where: short stacking energy: -114.312
Base-Backbone interact. energy: -0.786
local terms energy: -122.016301
where:
bonds (distance) C4'-P energy: -26.151
bonds (distance) P-C4' energy: -27.544
flat angles C4'-P-C4' energy: -26.026
flat angles P-C4'-P energy: -13.765
tors. eta vs tors. theta energy: -28.531
Dist. restrs. and SS energy: 2.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -595.712841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.712841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.772250 (E_RNA)
where:
Base-Base interactions energy: -430.777
where: short stacking energy: -175.983
Base-Backbone interact. energy: -0.028
local terms energy: -164.967035
where:
bonds (distance) C4'-P energy: -31.451
bonds (distance) P-C4' energy: -31.043
flat angles C4'-P-C4' energy: -32.072
flat angles P-C4'-P energy: -20.399
tors. eta vs tors. theta energy: -50.002
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -569.148437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.148437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.650378 (E_RNA)
where:
Base-Base interactions energy: -406.879
where: short stacking energy: -163.984
Base-Backbone interact. energy: -0.928
local terms energy: -161.843343
where:
bonds (distance) C4'-P energy: -27.859
bonds (distance) P-C4' energy: -30.245
flat angles C4'-P-C4' energy: -30.431
flat angles P-C4'-P energy: -25.297
tors. eta vs tors. theta energy: -48.011
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -568.793207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.793207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.942423 (E_RNA)
where:
Base-Base interactions energy: -417.245
where: short stacking energy: -170.246
Base-Backbone interact. energy: -0.001
local terms energy: -151.696208
where:
bonds (distance) C4'-P energy: -26.712
bonds (distance) P-C4' energy: -24.182
flat angles C4'-P-C4' energy: -27.236
flat angles P-C4'-P energy: -24.431
tors. eta vs tors. theta energy: -49.135
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: 1
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -552.146213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.146213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.859089 (E_RNA)
where:
Base-Base interactions energy: -408.657
where: short stacking energy: -156.170
Base-Backbone interact. energy: -0.047
local terms energy: -145.585902
where:
bonds (distance) C4'-P energy: -27.559
bonds (distance) P-C4' energy: -17.932
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -24.341
tors. eta vs tors. theta energy: -45.597
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -534.681395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.681395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.527104 (E_RNA)
where:
Base-Base interactions energy: -393.618
where: short stacking energy: -151.752
Base-Backbone interact. energy: 5.294
local terms energy: -147.203725
where:
bonds (distance) C4'-P energy: -25.535
bonds (distance) P-C4' energy: -26.720
flat angles C4'-P-C4' energy: -32.859
flat angles P-C4'-P energy: -19.853
tors. eta vs tors. theta energy: -42.236
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -503.888501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.888501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.037208 (E_RNA)
where:
Base-Base interactions energy: -374.465
where: short stacking energy: -142.035
Base-Backbone interact. energy: 0.777
local terms energy: -131.350055
where:
bonds (distance) C4'-P energy: -21.201
bonds (distance) P-C4' energy: -33.264
flat angles C4'-P-C4' energy: -24.164
flat angles P-C4'-P energy: -18.363
tors. eta vs tors. theta energy: -34.357
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -526.187035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.187035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.877244 (E_RNA)
where:
Base-Base interactions energy: -398.355
where: short stacking energy: -148.663
Base-Backbone interact. energy: -0.002
local terms energy: -128.909763
where:
bonds (distance) C4'-P energy: -15.206
bonds (distance) P-C4' energy: -26.905
flat angles C4'-P-C4' energy: -23.342
flat angles P-C4'-P energy: -19.361
tors. eta vs tors. theta energy: -44.095
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -499.149527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.149527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.247174 (E_RNA)
where:
Base-Base interactions energy: -364.732
where: short stacking energy: -144.634
Base-Backbone interact. energy: -0.866
local terms energy: -134.649544
where:
bonds (distance) C4'-P energy: -23.010
bonds (distance) P-C4' energy: -26.232
flat angles C4'-P-C4' energy: -30.175
flat angles P-C4'-P energy: -20.185
tors. eta vs tors. theta energy: -35.049
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -491.132021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.132021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.365517 (E_RNA)
where:
Base-Base interactions energy: -371.241
where: short stacking energy: -144.049
Base-Backbone interact. energy: 2.758
local terms energy: -125.218098
where:
bonds (distance) C4'-P energy: -22.893
bonds (distance) P-C4' energy: -26.252
flat angles C4'-P-C4' energy: -25.586
flat angles P-C4'-P energy: -15.601
tors. eta vs tors. theta energy: -34.886
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -436.205449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.205449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.957479 (E_RNA)
where:
Base-Base interactions energy: -320.969
where: short stacking energy: -125.745
Base-Backbone interact. energy: 0.863
local terms energy: -119.851024
where:
bonds (distance) C4'-P energy: -18.985
bonds (distance) P-C4' energy: -23.951
flat angles C4'-P-C4' energy: -21.994
flat angles P-C4'-P energy: -19.546
tors. eta vs tors. theta energy: -35.375
Dist. restrs. and SS energy: 3.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -577.768103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.768103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.127568 (E_RNA)
where:
Base-Base interactions energy: -412.033
where: short stacking energy: -156.905
Base-Backbone interact. energy: -0.002
local terms energy: -166.092178
where:
bonds (distance) C4'-P energy: -30.234
bonds (distance) P-C4' energy: -28.209
flat angles C4'-P-C4' energy: -31.600
flat angles P-C4'-P energy: -24.270
tors. eta vs tors. theta energy: -51.779
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -579.649667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.649667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.916791 (E_RNA)
where:
Base-Base interactions energy: -412.843
where: short stacking energy: -161.931
Base-Backbone interact. energy: -0.001
local terms energy: -167.073320
where:
bonds (distance) C4'-P energy: -27.877
bonds (distance) P-C4' energy: -31.187
flat angles C4'-P-C4' energy: -33.521
flat angles P-C4'-P energy: -27.561
tors. eta vs tors. theta energy: -46.926
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: 1
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -576.942596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.942596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.162522 (E_RNA)
where:
Base-Base interactions energy: -415.429
where: short stacking energy: -160.445
Base-Backbone interact. energy: -0.006
local terms energy: -161.728356
where:
bonds (distance) C4'-P energy: -29.305
bonds (distance) P-C4' energy: -27.210
flat angles C4'-P-C4' energy: -32.331
flat angles P-C4'-P energy: -26.394
tors. eta vs tors. theta energy: -46.489
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: 4
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -569.760298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.760298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.973779 (E_RNA)
where:
Base-Base interactions energy: -409.013
where: short stacking energy: -161.749
Base-Backbone interact. energy: -0.174
local terms energy: -160.787352
where:
bonds (distance) C4'-P energy: -29.643
bonds (distance) P-C4' energy: -30.397
flat angles C4'-P-C4' energy: -31.660
flat angles P-C4'-P energy: -23.005
tors. eta vs tors. theta energy: -46.082
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -523.314695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.314695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.904711 (E_RNA)
where:
Base-Base interactions energy: -391.331
where: short stacking energy: -150.519
Base-Backbone interact. energy: 0.589
local terms energy: -133.867397
where:
bonds (distance) C4'-P energy: -20.556
bonds (distance) P-C4' energy: -28.396
flat angles C4'-P-C4' energy: -28.486
flat angles P-C4'-P energy: -18.323
tors. eta vs tors. theta energy: -38.107
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -510.452903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.452903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.068303 (E_RNA)
where:
Base-Base interactions energy: -371.997
where: short stacking energy: -139.361
Base-Backbone interact. energy: -0.198
local terms energy: -138.872747
where:
bonds (distance) C4'-P energy: -22.371
bonds (distance) P-C4' energy: -28.537
flat angles C4'-P-C4' energy: -28.236
flat angles P-C4'-P energy: -19.758
tors. eta vs tors. theta energy: -39.970
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -535.071398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.071398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.509737 (E_RNA)
where:
Base-Base interactions energy: -390.596
where: short stacking energy: -153.425
Base-Backbone interact. energy: -0.246
local terms energy: -144.728452
where:
bonds (distance) C4'-P energy: -24.219
bonds (distance) P-C4' energy: -25.728
flat angles C4'-P-C4' energy: -29.792
flat angles P-C4'-P energy: -16.749
tors. eta vs tors. theta energy: -48.240
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -501.571703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.571703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.555290 (E_RNA)
where:
Base-Base interactions energy: -373.871
where: short stacking energy: -138.438
Base-Backbone interact. energy: 1.909
local terms energy: -130.592896
where:
bonds (distance) C4'-P energy: -29.187
bonds (distance) P-C4' energy: -25.353
flat angles C4'-P-C4' energy: -24.407
flat angles P-C4'-P energy: -16.928
tors. eta vs tors. theta energy: -34.718
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: 10
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -492.955477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.955477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.884760 (E_RNA)
where:
Base-Base interactions energy: -364.961
where: short stacking energy: -135.528
Base-Backbone interact. energy: 0.269
local terms energy: -129.550395
where:
bonds (distance) C4'-P energy: -20.318
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -28.268
flat angles P-C4'-P energy: -19.165
tors. eta vs tors. theta energy: -34.271
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -442.648696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.648696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.242029 (E_RNA)
where:
Base-Base interactions energy: -327.825
where: short stacking energy: -125.184
Base-Backbone interact. energy: 0.301
local terms energy: -119.751316
where:
bonds (distance) C4'-P energy: -13.348
bonds (distance) P-C4' energy: -20.632
flat angles C4'-P-C4' energy: -34.625
flat angles P-C4'-P energy: -18.076
tors. eta vs tors. theta energy: -33.070
Dist. restrs. and SS energy: 4.593 (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: 3
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -572.849296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.849296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.252887 (E_RNA)
where:
Base-Base interactions energy: -417.404
where: short stacking energy: -162.424
Base-Backbone interact. energy: -0.009
local terms energy: -155.839219
where:
bonds (distance) C4'-P energy: -30.315
bonds (distance) P-C4' energy: -24.796
flat angles C4'-P-C4' energy: -32.413
flat angles P-C4'-P energy: -22.482
tors. eta vs tors. theta energy: -45.833
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: 2, replica: 1
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -578.207430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.207430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.417443 (E_RNA)
where:
Base-Base interactions energy: -420.323
where: short stacking energy: -157.022
Base-Backbone interact. energy: -0.411
local terms energy: -157.683371
where:
bonds (distance) C4'-P energy: -25.500
bonds (distance) P-C4' energy: -29.896
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -49.055
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -561.689168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.689168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.892613 (E_RNA)
where:
Base-Base interactions energy: -401.092
where: short stacking energy: -155.971
Base-Backbone interact. energy: -0.283
local terms energy: -160.517599
where:
bonds (distance) C4'-P energy: -28.456
bonds (distance) P-C4' energy: -29.939
flat angles C4'-P-C4' energy: -31.398
flat angles P-C4'-P energy: -23.735
tors. eta vs tors. theta energy: -46.989
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: 4
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -560.069069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.069069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.449849 (E_RNA)
where:
Base-Base interactions energy: -408.276
where: short stacking energy: -162.329
Base-Backbone interact. energy: -0.003
local terms energy: -152.170522
where:
bonds (distance) C4'-P energy: -20.924
bonds (distance) P-C4' energy: -29.651
flat angles C4'-P-C4' energy: -31.122
flat angles P-C4'-P energy: -20.764
tors. eta vs tors. theta energy: -49.710
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: 5
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -509.496278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.496278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.556409 (E_RNA)
where:
Base-Base interactions energy: -393.387
where: short stacking energy: -145.805
Base-Backbone interact. energy: 3.928
local terms energy: -122.420636
where:
bonds (distance) C4'-P energy: -25.204
bonds (distance) P-C4' energy: -20.752
flat angles C4'-P-C4' energy: -19.151
flat angles P-C4'-P energy: -23.097
tors. eta vs tors. theta energy: -34.218
Dist. restrs. and SS energy: 2.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -532.080231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.080231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.339951 (E_RNA)
where:
Base-Base interactions energy: -392.861
where: short stacking energy: -151.530
Base-Backbone interact. energy: -0.007
local terms energy: -139.810814
where:
bonds (distance) C4'-P energy: -23.821
bonds (distance) P-C4' energy: -22.477
flat angles C4'-P-C4' energy: -25.150
flat angles P-C4'-P energy: -23.776
tors. eta vs tors. theta energy: -44.587
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -488.748466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.748466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.634979 (E_RNA)
where:
Base-Base interactions energy: -352.934
where: short stacking energy: -130.744
Base-Backbone interact. energy: -0.912
local terms energy: -135.789095
where:
bonds (distance) C4'-P energy: -22.241
bonds (distance) P-C4' energy: -24.473
flat angles C4'-P-C4' energy: -27.694
flat angles P-C4'-P energy: -22.856
tors. eta vs tors. theta energy: -38.526
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -491.556382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.556382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.940991 (E_RNA)
where:
Base-Base interactions energy: -364.386
where: short stacking energy: -136.555
Base-Backbone interact. energy: 1.410
local terms energy: -128.965109
where:
bonds (distance) C4'-P energy: -16.548
bonds (distance) P-C4' energy: -31.221
flat angles C4'-P-C4' energy: -27.083
flat angles P-C4'-P energy: -18.026
tors. eta vs tors. theta energy: -36.088
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -480.271575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.271575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.626983 (E_RNA)
where:
Base-Base interactions energy: -353.846
where: short stacking energy: -133.724
Base-Backbone interact. energy: -0.358
local terms energy: -127.422427
where:
bonds (distance) C4'-P energy: -18.912
bonds (distance) P-C4' energy: -19.787
flat angles C4'-P-C4' energy: -27.820
flat angles P-C4'-P energy: -26.933
tors. eta vs tors. theta energy: -33.972
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -446.071563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.071563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.537814 (E_RNA)
where:
Base-Base interactions energy: -332.590
where: short stacking energy: -130.776
Base-Backbone interact. energy: -1.252
local terms energy: -117.695931
where:
bonds (distance) C4'-P energy: -15.949
bonds (distance) P-C4' energy: -24.863
flat angles C4'-P-C4' energy: -30.905
flat angles P-C4'-P energy: -9.192
tors. eta vs tors. theta energy: -36.787
Dist. restrs. and SS energy: 5.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -589.277119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.277119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.403441 (E_RNA)
where:
Base-Base interactions energy: -420.187
where: short stacking energy: -165.515
Base-Backbone interact. energy: -0.024
local terms energy: -169.191940
where:
bonds (distance) C4'-P energy: -29.871
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -34.308
flat angles P-C4'-P energy: -26.460
tors. eta vs tors. theta energy: -51.293
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: 3
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -579.562608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.562608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.723508 (E_RNA)
where:
Base-Base interactions energy: -417.773
where: short stacking energy: -162.264
Base-Backbone interact. energy: -0.001
local terms energy: -161.949055
where:
bonds (distance) C4'-P energy: -29.158
bonds (distance) P-C4' energy: -28.021
flat angles C4'-P-C4' energy: -28.876
flat angles P-C4'-P energy: -27.873
tors. eta vs tors. theta energy: -48.021
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -558.729060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.729060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.029881 (E_RNA)
where:
Base-Base interactions energy: -405.947
where: short stacking energy: -161.944
Base-Backbone interact. energy: -0.354
local terms energy: -152.729470
where:
bonds (distance) C4'-P energy: -29.944
bonds (distance) P-C4' energy: -29.185
flat angles C4'-P-C4' energy: -26.111
flat angles P-C4'-P energy: -21.901
tors. eta vs tors. theta energy: -45.589
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -556.515347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.515347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.723341 (E_RNA)
where:
Base-Base interactions energy: -411.870
where: short stacking energy: -160.966
Base-Backbone interact. energy: -0.002
local terms energy: -144.851217
where:
bonds (distance) C4'-P energy: -26.660
bonds (distance) P-C4' energy: -18.544
flat angles C4'-P-C4' energy: -29.968
flat angles P-C4'-P energy: -20.957
tors. eta vs tors. theta energy: -48.722
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: 7
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -561.310503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.310503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.439920 (E_RNA)
where:
Base-Base interactions energy: -409.295
where: short stacking energy: -162.989
Base-Backbone interact. energy: -0.063
local terms energy: -153.198966
where:
bonds (distance) C4'-P energy: -26.987
bonds (distance) P-C4' energy: -29.492
flat angles C4'-P-C4' energy: -26.671
flat angles P-C4'-P energy: -19.453
tors. eta vs tors. theta energy: -50.596
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -507.409463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.409463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.799072 (E_RNA)
where:
Base-Base interactions energy: -371.250
where: short stacking energy: -136.063
Base-Backbone interact. energy: 2.207
local terms energy: -138.756105
where:
bonds (distance) C4'-P energy: -28.909
bonds (distance) P-C4' energy: -22.790
flat angles C4'-P-C4' energy: -28.326
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -35.555
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -499.981438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.981438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.056761 (E_RNA)
where:
Base-Base interactions energy: -362.653
where: short stacking energy: -141.506
Base-Backbone interact. energy: -0.264
local terms energy: -138.139667
where:
bonds (distance) C4'-P energy: -20.750
bonds (distance) P-C4' energy: -28.330
flat angles C4'-P-C4' energy: -29.601
flat angles P-C4'-P energy: -22.485
tors. eta vs tors. theta energy: -36.974
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -462.617056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.617056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.004601 (E_RNA)
where:
Base-Base interactions energy: -344.027
where: short stacking energy: -125.060
Base-Backbone interact. energy: -1.804
local terms energy: -123.173364
where:
bonds (distance) C4'-P energy: -16.891
bonds (distance) P-C4' energy: -26.433
flat angles C4'-P-C4' energy: -29.742
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -28.981
Dist. restrs. and SS energy: 6.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -455.723066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.723066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.338238 (E_RNA)
where:
Base-Base interactions energy: -334.937
where: short stacking energy: -124.242
Base-Backbone interact. energy: 0.572
local terms energy: -128.973405
where:
bonds (distance) C4'-P energy: -26.640
bonds (distance) P-C4' energy: -23.424
flat angles C4'-P-C4' energy: -29.444
flat angles P-C4'-P energy: -16.218
tors. eta vs tors. theta energy: -33.247
Dist. restrs. and SS energy: 7.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -454.792715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.792715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.552205 (E_RNA)
where:
Base-Base interactions energy: -330.360
where: short stacking energy: -127.508
Base-Backbone interact. energy: -0.567
local terms energy: -127.167812
where:
bonds (distance) C4'-P energy: -19.535
bonds (distance) P-C4' energy: -28.279
flat angles C4'-P-C4' energy: -25.031
flat angles P-C4'-P energy: -19.204
tors. eta vs tors. theta energy: -35.120
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -592.118496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.118496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.533489 (E_RNA)
where:
Base-Base interactions energy: -425.797
where: short stacking energy: -171.768
Base-Backbone interact. energy: -0.055
local terms energy: -166.682043
where:
bonds (distance) C4'-P energy: -27.445
bonds (distance) P-C4' energy: -30.699
flat angles C4'-P-C4' energy: -34.314
flat angles P-C4'-P energy: -23.985
tors. eta vs tors. theta energy: -50.240
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -572.003661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.003661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.223238 (E_RNA)
where:
Base-Base interactions energy: -416.648
where: short stacking energy: -165.308
Base-Backbone interact. energy: -0.001
local terms energy: -155.690650
where:
bonds (distance) C4'-P energy: -31.306
bonds (distance) P-C4' energy: -27.127
flat angles C4'-P-C4' energy: -30.942
flat angles P-C4'-P energy: -20.405
tors. eta vs tors. theta energy: -45.911
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -576.192075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.192075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.515149 (E_RNA)
where:
Base-Base interactions energy: -412.660
where: short stacking energy: -163.259
Base-Backbone interact. energy: -0.578
local terms energy: -163.276699
where:
bonds (distance) C4'-P energy: -32.869
bonds (distance) P-C4' energy: -26.859
flat angles C4'-P-C4' energy: -31.698
flat angles P-C4'-P energy: -25.143
tors. eta vs tors. theta energy: -46.708
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: 7
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -561.941160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.941160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.223067 (E_RNA)
where:
Base-Base interactions energy: -406.580
where: short stacking energy: -153.432
Base-Backbone interact. energy: -0.174
local terms energy: -156.079969
where:
bonds (distance) C4'-P energy: -30.570
bonds (distance) P-C4' energy: -27.834
flat angles C4'-P-C4' energy: -28.770
flat angles P-C4'-P energy: -23.921
tors. eta vs tors. theta energy: -44.985
Dist. restrs. and SS energy: 0.282 (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: 469
Temperature: 1.100000
Total energy: -558.503054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.503054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.954815 (E_RNA)
where:
Base-Base interactions energy: -399.502
where: short stacking energy: -161.035
Base-Backbone interact. energy: -0.004
local terms energy: -159.448026
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -28.404
flat angles C4'-P-C4' energy: -31.843
flat angles P-C4'-P energy: -23.477
tors. eta vs tors. theta energy: -47.511
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: 5
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -511.871942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.871942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.420217 (E_RNA)
where:
Base-Base interactions energy: -380.103
where: short stacking energy: -132.897
Base-Backbone interact. energy: -0.994
local terms energy: -131.323005
where:
bonds (distance) C4'-P energy: -26.246
bonds (distance) P-C4' energy: -22.975
flat angles C4'-P-C4' energy: -26.017
flat angles P-C4'-P energy: -20.833
tors. eta vs tors. theta energy: -35.251
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -514.208288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.208288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.857473 (E_RNA)
where:
Base-Base interactions energy: -367.707
where: short stacking energy: -135.690
Base-Backbone interact. energy: -0.621
local terms energy: -146.529677
where:
bonds (distance) C4'-P energy: -23.060
bonds (distance) P-C4' energy: -31.344
flat angles C4'-P-C4' energy: -31.698
flat angles P-C4'-P energy: -24.574
tors. eta vs tors. theta energy: -35.853
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -483.494924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.494924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.763756 (E_RNA)
where:
Base-Base interactions energy: -369.043
where: short stacking energy: -143.126
Base-Backbone interact. energy: -0.467
local terms energy: -115.254084
where:
bonds (distance) C4'-P energy: -25.023
bonds (distance) P-C4' energy: -17.097
flat angles C4'-P-C4' energy: -22.793
flat angles P-C4'-P energy: -16.169
tors. eta vs tors. theta energy: -34.173
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -460.607604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.607604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.695370 (E_RNA)
where:
Base-Base interactions energy: -344.906
where: short stacking energy: -124.849
Base-Backbone interact. energy: -0.203
local terms energy: -118.586333
where:
bonds (distance) C4'-P energy: -23.427
bonds (distance) P-C4' energy: -26.057
flat angles C4'-P-C4' energy: -19.016
flat angles P-C4'-P energy: -12.501
tors. eta vs tors. theta energy: -37.585
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: 10, replica: 10
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -488.671594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.671594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.293207 (E_RNA)
where:
Base-Base interactions energy: -358.862
where: short stacking energy: -129.412
Base-Backbone interact. energy: -0.332
local terms energy: -132.413746
where:
bonds (distance) C4'-P energy: -18.158
bonds (distance) P-C4' energy: -27.543
flat angles C4'-P-C4' energy: -26.918
flat angles P-C4'-P energy: -21.930
tors. eta vs tors. theta energy: -37.865
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.315 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -585.809432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.809432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.174768 (E_RNA)
where:
Base-Base interactions energy: -419.980
where: short stacking energy: -161.868
Base-Backbone interact. energy: -0.001
local terms energy: -166.193898
where:
bonds (distance) C4'-P energy: -31.180
bonds (distance) P-C4' energy: -28.966
flat angles C4'-P-C4' energy: -32.378
flat angles P-C4'-P energy: -25.691
tors. eta vs tors. theta energy: -47.979
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: 3
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -574.762898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.762898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.048564 (E_RNA)
where:
Base-Base interactions energy: -412.274
where: short stacking energy: -164.731
Base-Backbone interact. energy: -0.000
local terms energy: -164.271441
where:
bonds (distance) C4'-P energy: -25.891
bonds (distance) P-C4' energy: -31.204
flat angles C4'-P-C4' energy: -35.865
flat angles P-C4'-P energy: -24.629
tors. eta vs tors. theta energy: -46.683
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -565.292265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.292265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.956256 (E_RNA)
where:
Base-Base interactions energy: -418.627
where: short stacking energy: -165.033
Base-Backbone interact. energy: -0.053
local terms energy: -147.275323
where:
bonds (distance) C4'-P energy: -22.117
bonds (distance) P-C4' energy: -23.323
flat angles C4'-P-C4' energy: -28.600
flat angles P-C4'-P energy: -24.451
tors. eta vs tors. theta energy: -48.784
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -554.260001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.260001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.313015 (E_RNA)
where:
Base-Base interactions energy: -404.289
where: short stacking energy: -158.101
Base-Backbone interact. energy: -0.009
local terms energy: -150.014769
where:
bonds (distance) C4'-P energy: -23.258
bonds (distance) P-C4' energy: -23.919
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -24.511
tors. eta vs tors. theta energy: -46.980
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -519.432833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.432833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.337714 (E_RNA)
where:
Base-Base interactions energy: -380.367
where: short stacking energy: -136.989
Base-Backbone interact. energy: -0.693
local terms energy: -139.277950
where:
bonds (distance) C4'-P energy: -22.711
bonds (distance) P-C4' energy: -27.031
flat angles C4'-P-C4' energy: -29.392
flat angles P-C4'-P energy: -24.503
tors. eta vs tors. theta energy: -35.641
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -539.818591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.818591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.205830 (E_RNA)
where:
Base-Base interactions energy: -404.139
where: short stacking energy: -159.689
Base-Backbone interact. energy: -0.038
local terms energy: -136.028718
where:
bonds (distance) C4'-P energy: -27.490
bonds (distance) P-C4' energy: -22.689
flat angles C4'-P-C4' energy: -22.023
flat angles P-C4'-P energy: -19.092
tors. eta vs tors. theta energy: -44.735
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: 7, replica: 6
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -500.056057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.056057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.495047 (E_RNA)
where:
Base-Base interactions energy: -373.519
where: short stacking energy: -144.066
Base-Backbone interact. energy: 0.946
local terms energy: -128.397669
where:
bonds (distance) C4'-P energy: -25.983
bonds (distance) P-C4' energy: -19.644
flat angles C4'-P-C4' energy: -27.293
flat angles P-C4'-P energy: -19.264
tors. eta vs tors. theta energy: -36.213
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -505.735153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.735153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.279647 (E_RNA)
where:
Base-Base interactions energy: -384.538
where: short stacking energy: -140.639
Base-Backbone interact. energy: 0.896
local terms energy: -122.637094
where:
bonds (distance) C4'-P energy: -20.297
bonds (distance) P-C4' energy: -24.295
flat angles C4'-P-C4' energy: -24.698
flat angles P-C4'-P energy: -16.963
tors. eta vs tors. theta energy: -36.384
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: 9, replica: 10
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -481.309600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.309600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.277202 (E_RNA)
where:
Base-Base interactions energy: -373.589
where: short stacking energy: -136.778
Base-Backbone interact. energy: 5.018
local terms energy: -113.832661
where:
bonds (distance) C4'-P energy: -15.473
bonds (distance) P-C4' energy: -23.575
flat angles C4'-P-C4' energy: -21.702
flat angles P-C4'-P energy: -18.706
tors. eta vs tors. theta energy: -34.377
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -448.807315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.807315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.220752 (E_RNA)
where:
Base-Base interactions energy: -321.948
where: short stacking energy: -118.161
Base-Backbone interact. energy: 2.153
local terms energy: -129.425444
where:
bonds (distance) C4'-P energy: -19.639
bonds (distance) P-C4' energy: -25.803
flat angles C4'-P-C4' energy: -31.456
flat angles P-C4'-P energy: -15.608
tors. eta vs tors. theta energy: -36.920
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -588.013942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.013942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.423448 (E_RNA)
where:
Base-Base interactions energy: -425.018
where: short stacking energy: -172.672
Base-Backbone interact. energy: -0.008
local terms energy: -163.396974
where:
bonds (distance) C4'-P energy: -21.776
bonds (distance) P-C4' energy: -28.959
flat angles C4'-P-C4' energy: -32.964
flat angles P-C4'-P energy: -28.171
tors. eta vs tors. theta energy: -51.528
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -579.585785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.585785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.711240 (E_RNA)
where:
Base-Base interactions energy: -429.679
where: short stacking energy: -171.765
Base-Backbone interact. energy: -0.001
local terms energy: -154.242590
where:
bonds (distance) C4'-P energy: -19.867
bonds (distance) P-C4' energy: -27.639
flat angles C4'-P-C4' energy: -32.965
flat angles P-C4'-P energy: -24.945
tors. eta vs tors. theta energy: -48.827
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.211 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -567.377966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.377966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.590720 (E_RNA)
where:
Base-Base interactions energy: -412.259
where: short stacking energy: -156.892
Base-Backbone interact. energy: -0.127
local terms energy: -155.205183
where:
bonds (distance) C4'-P energy: -26.239
bonds (distance) P-C4' energy: -30.099
flat angles C4'-P-C4' energy: -30.675
flat angles P-C4'-P energy: -24.163
tors. eta vs tors. theta energy: -44.029
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: 7
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -562.830430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.830430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.379391 (E_RNA)
where:
Base-Base interactions energy: -405.201
where: short stacking energy: -165.563
Base-Backbone interact. energy: -0.001
local terms energy: -158.177412
where:
bonds (distance) C4'-P energy: -24.099
bonds (distance) P-C4' energy: -31.170
flat angles C4'-P-C4' energy: -28.602
flat angles P-C4'-P energy: -24.298
tors. eta vs tors. theta energy: -50.007
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: 5
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -527.434901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.434901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.963026 (E_RNA)
where:
Base-Base interactions energy: -386.238
where: short stacking energy: -151.849
Base-Backbone interact. energy: -0.834
local terms energy: -141.891866
where:
bonds (distance) C4'-P energy: -21.128
bonds (distance) P-C4' energy: -26.815
flat angles C4'-P-C4' energy: -29.120
flat angles P-C4'-P energy: -26.753
tors. eta vs tors. theta energy: -38.076
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -531.092211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.092211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.573876 (E_RNA)
where:
Base-Base interactions energy: -396.154
where: short stacking energy: -150.996
Base-Backbone interact. energy: -0.010
local terms energy: -135.693090
where:
bonds (distance) C4'-P energy: -22.718
bonds (distance) P-C4' energy: -27.146
flat angles C4'-P-C4' energy: -22.400
flat angles P-C4'-P energy: -21.696
tors. eta vs tors. theta energy: -41.733
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -490.996172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.996172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.047860 (E_RNA)
where:
Base-Base interactions energy: -358.662
where: short stacking energy: -133.003
Base-Backbone interact. energy: -0.195
local terms energy: -135.191395
where:
bonds (distance) C4'-P energy: -19.210
bonds (distance) P-C4' energy: -27.065
flat angles C4'-P-C4' energy: -31.691
flat angles P-C4'-P energy: -21.791
tors. eta vs tors. theta energy: -35.434
Dist. restrs. and SS energy: 3.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -497.547883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.547883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.885395 (E_RNA)
where:
Base-Base interactions energy: -373.662
where: short stacking energy: -148.226
Base-Backbone interact. energy: -0.521
local terms energy: -124.369653
where:
bonds (distance) C4'-P energy: -21.104
bonds (distance) P-C4' energy: -23.451
flat angles C4'-P-C4' energy: -26.683
flat angles P-C4'-P energy: -15.940
tors. eta vs tors. theta energy: -37.191
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -459.770830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.770830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.211371 (E_RNA)
where:
Base-Base interactions energy: -352.475
where: short stacking energy: -127.128
Base-Backbone interact. energy: 1.692
local terms energy: -109.427784
where:
bonds (distance) C4'-P energy: -14.994
bonds (distance) P-C4' energy: -21.873
flat angles C4'-P-C4' energy: -25.636
flat angles P-C4'-P energy: -14.250
tors. eta vs tors. theta energy: -32.674
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: 2
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -437.756276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.756276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.607557 (E_RNA)
where:
Base-Base interactions energy: -329.647
where: short stacking energy: -124.876
Base-Backbone interact. energy: -0.223
local terms energy: -110.738009
where:
bonds (distance) C4'-P energy: -22.752
bonds (distance) P-C4' energy: -21.399
flat angles C4'-P-C4' energy: -28.789
flat angles P-C4'-P energy: -9.293
tors. eta vs tors. theta energy: -28.504
Dist. restrs. and SS energy: 2.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -592.773587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.773587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.211525 (E_RNA)
where:
Base-Base interactions energy: -431.180
where: short stacking energy: -169.551
Base-Backbone interact. energy: -0.499
local terms energy: -161.532359
where:
bonds (distance) C4'-P energy: -25.158
bonds (distance) P-C4' energy: -30.143
flat angles C4'-P-C4' energy: -31.680
flat angles P-C4'-P energy: -23.944
tors. eta vs tors. theta energy: -50.607
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -580.129512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.129512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.527180 (E_RNA)
where:
Base-Base interactions energy: -420.867
where: short stacking energy: -167.784
Base-Backbone interact. energy: -0.006
local terms energy: -159.654682
where:
bonds (distance) C4'-P energy: -27.753
bonds (distance) P-C4' energy: -25.785
flat angles C4'-P-C4' energy: -34.150
flat angles P-C4'-P energy: -24.225
tors. eta vs tors. theta energy: -47.742
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -561.041509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.041509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.116549 (E_RNA)
where:
Base-Base interactions energy: -413.350
where: short stacking energy: -160.804
Base-Backbone interact. energy: -0.034
local terms energy: -147.732553
where:
bonds (distance) C4'-P energy: -27.817
bonds (distance) P-C4' energy: -21.921
flat angles C4'-P-C4' energy: -28.846
flat angles P-C4'-P energy: -23.110
tors. eta vs tors. theta energy: -46.039
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: 8
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -542.628109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.628109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.700320 (E_RNA)
where:
Base-Base interactions energy: -399.426
where: short stacking energy: -151.789
Base-Backbone interact. energy: -0.426
local terms energy: -142.848112
where:
bonds (distance) C4'-P energy: -25.626
bonds (distance) P-C4' energy: -24.869
flat angles C4'-P-C4' energy: -28.493
flat angles P-C4'-P energy: -20.902
tors. eta vs tors. theta energy: -42.958
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: 5, replica: 4
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -539.396338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.396338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.705204 (E_RNA)
where:
Base-Base interactions energy: -399.716
where: short stacking energy: -152.677
Base-Backbone interact. energy: -0.006
local terms energy: -139.983362
where:
bonds (distance) C4'-P energy: -20.050
bonds (distance) P-C4' energy: -20.664
flat angles C4'-P-C4' energy: -32.023
flat angles P-C4'-P energy: -22.928
tors. eta vs tors. theta energy: -44.318
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: 6, replica: 5
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -522.280069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.280069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.042867 (E_RNA)
where:
Base-Base interactions energy: -387.913
where: short stacking energy: -145.155
Base-Backbone interact. energy: 1.047
local terms energy: -137.239068
where:
bonds (distance) C4'-P energy: -24.529
bonds (distance) P-C4' energy: -19.801
flat angles C4'-P-C4' energy: -28.047
flat angles P-C4'-P energy: -27.560
tors. eta vs tors. theta energy: -37.301
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -497.023170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.023170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.944970 (E_RNA)
where:
Base-Base interactions energy: -370.668
where: short stacking energy: -141.137
Base-Backbone interact. energy: -0.176
local terms energy: -128.027433
where:
bonds (distance) C4'-P energy: -23.112
bonds (distance) P-C4' energy: -23.536
flat angles C4'-P-C4' energy: -31.846
flat angles P-C4'-P energy: -17.480
tors. eta vs tors. theta energy: -32.054
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -493.422307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.422307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.069438 (E_RNA)
where:
Base-Base interactions energy: -361.760
where: short stacking energy: -136.116
Base-Backbone interact. energy: 1.427
local terms energy: -133.735721
where:
bonds (distance) C4'-P energy: -26.731
bonds (distance) P-C4' energy: -21.828
flat angles C4'-P-C4' energy: -27.043
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -34.618
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -485.020060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.020060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.020000 (E_RNA)
where:
Base-Base interactions energy: -352.663
where: short stacking energy: -130.753
Base-Backbone interact. energy: -0.543
local terms energy: -139.190296
where:
bonds (distance) C4'-P energy: -25.961
bonds (distance) P-C4' energy: -23.064
flat angles C4'-P-C4' energy: -31.814
flat angles P-C4'-P energy: -18.990
tors. eta vs tors. theta energy: -39.361
Dist. restrs. and SS energy: 4.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.377 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -455.502696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.502696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.134312 (E_RNA)
where:
Base-Base interactions energy: -339.262
where: short stacking energy: -125.763
Base-Backbone interact. energy: 0.442
local terms energy: -117.313596
where:
bonds (distance) C4'-P energy: -17.644
bonds (distance) P-C4' energy: -20.308
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -17.289
tors. eta vs tors. theta energy: -30.970
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: 3
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -582.208935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.208935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.232704 (E_RNA)
where:
Base-Base interactions energy: -419.149
where: short stacking energy: -160.974
Base-Backbone interact. energy: -0.001
local terms energy: -164.045643
where:
bonds (distance) C4'-P energy: -24.966
bonds (distance) P-C4' energy: -28.271
flat angles C4'-P-C4' energy: -33.607
flat angles P-C4'-P energy: -28.430
tors. eta vs tors. theta energy: -48.771
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -569.236023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.236023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.359129 (E_RNA)
where:
Base-Base interactions energy: -416.242
where: short stacking energy: -166.673
Base-Backbone interact. energy: -0.002
local terms energy: -153.115415
where:
bonds (distance) C4'-P energy: -20.448
bonds (distance) P-C4' energy: -28.611
flat angles C4'-P-C4' energy: -31.950
flat angles P-C4'-P energy: -27.030
tors. eta vs tors. theta energy: -45.077
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -570.653505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.653505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.799690 (E_RNA)
where:
Base-Base interactions energy: -418.300
where: short stacking energy: -164.528
Base-Backbone interact. energy: -0.041
local terms energy: -152.458456
where:
bonds (distance) C4'-P energy: -23.084
bonds (distance) P-C4' energy: -30.212
flat angles C4'-P-C4' energy: -31.087
flat angles P-C4'-P energy: -21.344
tors. eta vs tors. theta energy: -46.732
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: 473
Temperature: 1.050000
Total energy: -564.852695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.852695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.115456 (E_RNA)
where:
Base-Base interactions energy: -407.461
where: short stacking energy: -159.733
Base-Backbone interact. energy: -0.009
local terms energy: -157.645573
where:
bonds (distance) C4'-P energy: -28.337
bonds (distance) P-C4' energy: -32.311
flat angles C4'-P-C4' energy: -27.398
flat angles P-C4'-P energy: -20.861
tors. eta vs tors. theta energy: -48.739
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -552.203209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.203209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.322430 (E_RNA)
where:
Base-Base interactions energy: -402.765
where: short stacking energy: -159.062
Base-Backbone interact. energy: -0.004
local terms energy: -149.553243
where:
bonds (distance) C4'-P energy: -27.502
bonds (distance) P-C4' energy: -22.133
flat angles C4'-P-C4' energy: -30.827
flat angles P-C4'-P energy: -23.657
tors. eta vs tors. theta energy: -45.435
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: 6, replica: 5
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -510.933556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.933556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.608388 (E_RNA)
where:
Base-Base interactions energy: -379.271
where: short stacking energy: -144.375
Base-Backbone interact. energy: 0.004
local terms energy: -132.341790
where:
bonds (distance) C4'-P energy: -20.306
bonds (distance) P-C4' energy: -25.412
flat angles C4'-P-C4' energy: -28.544
flat angles P-C4'-P energy: -20.139
tors. eta vs tors. theta energy: -37.941
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: 10
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -505.092669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.092669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.202873 (E_RNA)
where:
Base-Base interactions energy: -377.119
where: short stacking energy: -141.057
Base-Backbone interact. energy: 1.639
local terms energy: -129.722795
where:
bonds (distance) C4'-P energy: -21.727
bonds (distance) P-C4' energy: -26.516
flat angles C4'-P-C4' energy: -25.825
flat angles P-C4'-P energy: -17.066
tors. eta vs tors. theta energy: -38.588
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -485.876331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.876331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.544457 (E_RNA)
where:
Base-Base interactions energy: -366.225
where: short stacking energy: -134.107
Base-Backbone interact. energy: 1.913
local terms energy: -122.296519
where:
bonds (distance) C4'-P energy: -18.572
bonds (distance) P-C4' energy: -22.760
flat angles C4'-P-C4' energy: -27.809
flat angles P-C4'-P energy: -16.460
tors. eta vs tors. theta energy: -36.696
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -489.098477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.098477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.526941 (E_RNA)
where:
Base-Base interactions energy: -358.854
where: short stacking energy: -135.171
Base-Backbone interact. energy: -0.069
local terms energy: -130.665012
where:
bonds (distance) C4'-P energy: -21.166
bonds (distance) P-C4' energy: -25.887
flat angles C4'-P-C4' energy: -28.906
flat angles P-C4'-P energy: -21.083
tors. eta vs tors. theta energy: -33.623
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -452.983437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.983437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.251944 (E_RNA)
where:
Base-Base interactions energy: -350.935
where: short stacking energy: -131.744
Base-Backbone interact. energy: 7.356
local terms energy: -118.673091
where:
bonds (distance) C4'-P energy: -10.478
bonds (distance) P-C4' energy: -18.365
flat angles C4'-P-C4' energy: -30.080
flat angles P-C4'-P energy: -22.324
tors. eta vs tors. theta energy: -37.425
Dist. restrs. and SS energy: 9.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -579.936072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.936072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.134878 (E_RNA)
where:
Base-Base interactions energy: -413.941
where: short stacking energy: -163.046
Base-Backbone interact. energy: -0.224
local terms energy: -165.969858
where:
bonds (distance) C4'-P energy: -27.497
bonds (distance) P-C4' energy: -30.867
flat angles C4'-P-C4' energy: -34.953
flat angles P-C4'-P energy: -25.583
tors. eta vs tors. theta energy: -47.070
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: 7
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -576.696681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.696681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.955311 (E_RNA)
where:
Base-Base interactions energy: -420.486
where: short stacking energy: -165.520
Base-Backbone interact. energy: -0.042
local terms energy: -156.427106
where:
bonds (distance) C4'-P energy: -28.600
bonds (distance) P-C4' energy: -25.331
flat angles C4'-P-C4' energy: -28.501
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -50.185
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -563.970769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.970769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.212304 (E_RNA)
where:
Base-Base interactions energy: -408.555
where: short stacking energy: -158.109
Base-Backbone interact. energy: -0.663
local terms energy: -154.993940
where:
bonds (distance) C4'-P energy: -28.712
bonds (distance) P-C4' energy: -26.236
flat angles C4'-P-C4' energy: -32.063
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -43.793
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: 1
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -560.141660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.141660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.516380 (E_RNA)
where:
Base-Base interactions energy: -407.233
where: short stacking energy: -156.952
Base-Backbone interact. energy: -0.014
local terms energy: -153.269484
where:
bonds (distance) C4'-P energy: -26.679
bonds (distance) P-C4' energy: -21.711
flat angles C4'-P-C4' energy: -34.065
flat angles P-C4'-P energy: -22.567
tors. eta vs tors. theta energy: -48.248
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -519.814076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.814076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.147926 (E_RNA)
where:
Base-Base interactions energy: -379.219
where: short stacking energy: -141.182
Base-Backbone interact. energy: -0.698
local terms energy: -140.231795
where:
bonds (distance) C4'-P energy: -28.517
bonds (distance) P-C4' energy: -24.678
flat angles C4'-P-C4' energy: -29.490
flat angles P-C4'-P energy: -20.821
tors. eta vs tors. theta energy: -36.726
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: 6, replica: 8
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -542.859340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.859340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.211471 (E_RNA)
where:
Base-Base interactions energy: -396.319
where: short stacking energy: -153.427
Base-Backbone interact. energy: -0.332
local terms energy: -146.560423
where:
bonds (distance) C4'-P energy: -24.791
bonds (distance) P-C4' energy: -26.297
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -21.684
tors. eta vs tors. theta energy: -43.468
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -497.947997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.947997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.502217 (E_RNA)
where:
Base-Base interactions energy: -367.119
where: short stacking energy: -135.801
Base-Backbone interact. energy: 0.715
local terms energy: -132.098763
where:
bonds (distance) C4'-P energy: -28.913
bonds (distance) P-C4' energy: -27.489
flat angles C4'-P-C4' energy: -25.090
flat angles P-C4'-P energy: -20.554
tors. eta vs tors. theta energy: -30.052
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: 8, replica: 2
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -462.134998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.134998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.604952 (E_RNA)
where:
Base-Base interactions energy: -339.075
where: short stacking energy: -125.207
Base-Backbone interact. energy: 1.892
local terms energy: -128.422013
where:
bonds (distance) C4'-P energy: -28.496
bonds (distance) P-C4' energy: -30.500
flat angles C4'-P-C4' energy: -23.508
flat angles P-C4'-P energy: -15.672
tors. eta vs tors. theta energy: -30.246
Dist. restrs. and SS energy: 3.470 (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: 474
Temperature: 1.300000
Total energy: -490.380749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.380749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.841096 (E_RNA)
where:
Base-Base interactions energy: -353.579
where: short stacking energy: -132.731
Base-Backbone interact. energy: -1.047
local terms energy: -137.214652
where:
bonds (distance) C4'-P energy: -28.156
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -23.498
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -36.102
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -472.200637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.200637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.338019 (E_RNA)
where:
Base-Base interactions energy: -351.341
where: short stacking energy: -130.442
Base-Backbone interact. energy: 1.800
local terms energy: -123.797101
where:
bonds (distance) C4'-P energy: -19.609
bonds (distance) P-C4' energy: -26.573
flat angles C4'-P-C4' energy: -24.509
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -32.762
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: 1, replica: 3
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -580.091017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.091017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.234930 (E_RNA)
where:
Base-Base interactions energy: -418.725
where: short stacking energy: -167.528
Base-Backbone interact. energy: -0.709
local terms energy: -160.800171
where:
bonds (distance) C4'-P energy: -23.323
bonds (distance) P-C4' energy: -29.975
flat angles C4'-P-C4' energy: -32.768
flat angles P-C4'-P energy: -23.175
tors. eta vs tors. theta energy: -51.558
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: 7
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -570.758531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.758531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.998873 (E_RNA)
where:
Base-Base interactions energy: -417.377
where: short stacking energy: -160.519
Base-Backbone interact. energy: -0.001
local terms energy: -153.620785
where:
bonds (distance) C4'-P energy: -21.991
bonds (distance) P-C4' energy: -28.133
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -25.143
tors. eta vs tors. theta energy: -47.038
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -568.908016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.908016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.253310 (E_RNA)
where:
Base-Base interactions energy: -411.741
where: short stacking energy: -160.139
Base-Backbone interact. energy: -0.002
local terms energy: -157.511003
where:
bonds (distance) C4'-P energy: -25.231
bonds (distance) P-C4' energy: -26.805
flat angles C4'-P-C4' energy: -33.115
flat angles P-C4'-P energy: -26.371
tors. eta vs tors. theta energy: -45.990
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -565.628108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.628108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.154036 (E_RNA)
where:
Base-Base interactions energy: -416.670
where: short stacking energy: -163.780
Base-Backbone interact. energy: -0.303
local terms energy: -149.181218
where:
bonds (distance) C4'-P energy: -24.056
bonds (distance) P-C4' energy: -23.575
flat angles C4'-P-C4' energy: -30.542
flat angles P-C4'-P energy: -24.266
tors. eta vs tors. theta energy: -46.741
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -519.548647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.548647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.657082 (E_RNA)
where:
Base-Base interactions energy: -369.992
where: short stacking energy: -136.249
Base-Backbone interact. energy: -0.265
local terms energy: -150.399575
where:
bonds (distance) C4'-P energy: -27.507
bonds (distance) P-C4' energy: -32.515
flat angles C4'-P-C4' energy: -27.071
flat angles P-C4'-P energy: -25.864
tors. eta vs tors. theta energy: -37.443
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: 6, replica: 10
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -509.448327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.448327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.900617 (E_RNA)
where:
Base-Base interactions energy: -378.119
where: short stacking energy: -145.663
Base-Backbone interact. energy: 0.828
local terms energy: -133.291103
where:
bonds (distance) C4'-P energy: -21.440
bonds (distance) P-C4' energy: -27.334
flat angles C4'-P-C4' energy: -26.822
flat angles P-C4'-P energy: -21.011
tors. eta vs tors. theta energy: -36.684
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -529.664585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.664585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.443059 (E_RNA)
where:
Base-Base interactions energy: -378.522
where: short stacking energy: -145.158
Base-Backbone interact. energy: -0.189
local terms energy: -151.919336
where:
bonds (distance) C4'-P energy: -22.330
bonds (distance) P-C4' energy: -30.770
flat angles C4'-P-C4' energy: -31.223
flat angles P-C4'-P energy: -24.311
tors. eta vs tors. theta energy: -43.285
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -485.822063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.822063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.190492 (E_RNA)
where:
Base-Base interactions energy: -363.054
where: short stacking energy: -128.957
Base-Backbone interact. energy: 6.041
local terms energy: -129.176936
where:
bonds (distance) C4'-P energy: -23.158
bonds (distance) P-C4' energy: -29.738
flat angles C4'-P-C4' energy: -25.687
flat angles P-C4'-P energy: -18.702
tors. eta vs tors. theta energy: -31.892
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -454.697661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.697661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.475269 (E_RNA)
where:
Base-Base interactions energy: -347.213
where: short stacking energy: -135.822
Base-Backbone interact. energy: -0.209
local terms energy: -110.052491
where:
bonds (distance) C4'-P energy: -11.982
bonds (distance) P-C4' energy: -21.573
flat angles C4'-P-C4' energy: -27.592
flat angles P-C4'-P energy: -14.178
tors. eta vs tors. theta energy: -34.727
Dist. restrs. and SS energy: 2.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -470.290165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.290165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.054721 (E_RNA)
where:
Base-Base interactions energy: -352.446
where: short stacking energy: -124.980
Base-Backbone interact. energy: 1.423
local terms energy: -120.031461
where:
bonds (distance) C4'-P energy: -23.639
bonds (distance) P-C4' energy: -21.779
flat angles C4'-P-C4' energy: -24.604
flat angles P-C4'-P energy: -15.210
tors. eta vs tors. theta energy: -34.800
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: 476
Temperature: 0.900000
Total energy: -587.305403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.305403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.378766 (E_RNA)
where:
Base-Base interactions energy: -423.282
where: short stacking energy: -170.625
Base-Backbone interact. energy: -0.084
local terms energy: -165.116914
where:
bonds (distance) C4'-P energy: -27.542
bonds (distance) P-C4' energy: -34.328
flat angles C4'-P-C4' energy: -31.858
flat angles P-C4'-P energy: -22.797
tors. eta vs tors. theta energy: -48.592
Dist. restrs. and SS energy: 1.073 (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: 3
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -575.195114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.195114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.731934 (E_RNA)
where:
Base-Base interactions energy: -416.568
where: short stacking energy: -166.661
Base-Backbone interact. energy: -0.001
local terms energy: -159.162143
where:
bonds (distance) C4'-P energy: -27.687
bonds (distance) P-C4' energy: -28.659
flat angles C4'-P-C4' energy: -29.203
flat angles P-C4'-P energy: -22.726
tors. eta vs tors. theta energy: -50.887
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: 4
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -579.199633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.199633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.508580 (E_RNA)
where:
Base-Base interactions energy: -416.493
where: short stacking energy: -162.606
Base-Backbone interact. energy: -0.157
local terms energy: -162.858821
where:
bonds (distance) C4'-P energy: -26.652
bonds (distance) P-C4' energy: -32.561
flat angles C4'-P-C4' energy: -31.191
flat angles P-C4'-P energy: -23.022
tors. eta vs tors. theta energy: -49.432
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -568.029115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.029115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.267840 (E_RNA)
where:
Base-Base interactions energy: -406.254
where: short stacking energy: -157.063
Base-Backbone interact. energy: -0.008
local terms energy: -162.006649
where:
bonds (distance) C4'-P energy: -28.401
bonds (distance) P-C4' energy: -30.997
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -27.240
tors. eta vs tors. theta energy: -44.913
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: 476
Temperature: 1.100000
Total energy: -523.580422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.580422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.034037 (E_RNA)
where:
Base-Base interactions energy: -382.209
where: short stacking energy: -141.254
Base-Backbone interact. energy: -0.728
local terms energy: -141.096167
where:
bonds (distance) C4'-P energy: -25.324
bonds (distance) P-C4' energy: -26.515
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -20.232
tors. eta vs tors. theta energy: -39.440
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -514.896372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.896372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.455073 (E_RNA)
where:
Base-Base interactions energy: -385.135
where: short stacking energy: -142.941
Base-Backbone interact. energy: 1.589
local terms energy: -131.908594
where:
bonds (distance) C4'-P energy: -23.241
bonds (distance) P-C4' energy: -23.202
flat angles C4'-P-C4' energy: -30.946
flat angles P-C4'-P energy: -19.714
tors. eta vs tors. theta energy: -34.805
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -499.250174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.250174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.827820 (E_RNA)
where:
Base-Base interactions energy: -367.324
where: short stacking energy: -138.067
Base-Backbone interact. energy: -0.724
local terms energy: -131.900000
where:
bonds (distance) C4'-P energy: -25.184
bonds (distance) P-C4' energy: -22.318
flat angles C4'-P-C4' energy: -26.470
flat angles P-C4'-P energy: -22.652
tors. eta vs tors. theta energy: -35.276
Dist. restrs. and SS energy: 0.578 (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: 8
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -528.388636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.388636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.009641 (E_RNA)
where:
Base-Base interactions energy: -383.277
where: short stacking energy: -145.562
Base-Backbone interact. energy: -0.024
local terms energy: -145.708596
where:
bonds (distance) C4'-P energy: -23.030
bonds (distance) P-C4' energy: -30.030
flat angles C4'-P-C4' energy: -30.419
flat angles P-C4'-P energy: -17.216
tors. eta vs tors. theta energy: -45.013
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -471.083051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.083051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.242051 (E_RNA)
where:
Base-Base interactions energy: -356.233
where: short stacking energy: -137.574
Base-Backbone interact. energy: 1.458
local terms energy: -119.466689
where:
bonds (distance) C4'-P energy: -24.221
bonds (distance) P-C4' energy: -19.603
flat angles C4'-P-C4' energy: -28.377
flat angles P-C4'-P energy: -16.056
tors. eta vs tors. theta energy: -31.209
Dist. restrs. and SS energy: 3.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -445.088646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.088646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.063983 (E_RNA)
where:
Base-Base interactions energy: -329.012
where: short stacking energy: -129.337
Base-Backbone interact. energy: 0.419
local terms energy: -119.471056
where:
bonds (distance) C4'-P energy: -18.384
bonds (distance) P-C4' energy: -22.716
flat angles C4'-P-C4' energy: -29.036
flat angles P-C4'-P energy: -19.975
tors. eta vs tors. theta energy: -29.360
Dist. restrs. and SS energy: 2.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -596.364702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.364702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.447488 (E_RNA)
where:
Base-Base interactions energy: -437.664
where: short stacking energy: -174.859
Base-Backbone interact. energy: -0.003
local terms energy: -158.780756
where:
bonds (distance) C4'-P energy: -25.136
bonds (distance) P-C4' energy: -32.362
flat angles C4'-P-C4' energy: -29.067
flat angles P-C4'-P energy: -24.281
tors. eta vs tors. theta energy: -47.935
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: 477
Temperature: 0.950000
Total energy: -576.392379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.392379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.589688 (E_RNA)
where:
Base-Base interactions energy: -418.761
where: short stacking energy: -168.592
Base-Backbone interact. energy: -0.007
local terms energy: -157.821500
where:
bonds (distance) C4'-P energy: -25.801
bonds (distance) P-C4' energy: -25.299
flat angles C4'-P-C4' energy: -33.103
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -51.018
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -571.767634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.767634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.954128 (E_RNA)
where:
Base-Base interactions energy: -411.050
where: short stacking energy: -167.161
Base-Backbone interact. energy: -0.165
local terms energy: -160.738510
where:
bonds (distance) C4'-P energy: -33.079
bonds (distance) P-C4' energy: -28.180
flat angles C4'-P-C4' energy: -30.980
flat angles P-C4'-P energy: -20.429
tors. eta vs tors. theta energy: -48.070
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: 1
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -559.205635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.205635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.496668 (E_RNA)
where:
Base-Base interactions energy: -413.895
where: short stacking energy: -163.322
Base-Backbone interact. energy: -0.017
local terms energy: -145.585214
where:
bonds (distance) C4'-P energy: -18.143
bonds (distance) P-C4' energy: -28.520
flat angles C4'-P-C4' energy: -28.388
flat angles P-C4'-P energy: -23.094
tors. eta vs tors. theta energy: -47.439
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: 5
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -514.652112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.652112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.952941 (E_RNA)
where:
Base-Base interactions energy: -371.222
where: short stacking energy: -142.413
Base-Backbone interact. energy: -1.651
local terms energy: -142.079817
where:
bonds (distance) C4'-P energy: -22.000
bonds (distance) P-C4' energy: -28.973
flat angles C4'-P-C4' energy: -28.332
flat angles P-C4'-P energy: -25.079
tors. eta vs tors. theta energy: -37.695
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: 9
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -509.100092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.100092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.066077 (E_RNA)
where:
Base-Base interactions energy: -368.700
where: short stacking energy: -135.261
Base-Backbone interact. energy: -0.531
local terms energy: -142.266121
where:
bonds (distance) C4'-P energy: -20.537
bonds (distance) P-C4' energy: -29.172
flat angles C4'-P-C4' energy: -34.463
flat angles P-C4'-P energy: -24.316
tors. eta vs tors. theta energy: -33.778
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -499.251055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.251055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.848396 (E_RNA)
where:
Base-Base interactions energy: -373.514
where: short stacking energy: -139.013
Base-Backbone interact. energy: -0.031
local terms energy: -127.268405
where:
bonds (distance) C4'-P energy: -22.771
bonds (distance) P-C4' energy: -25.397
flat angles C4'-P-C4' energy: -28.140
flat angles P-C4'-P energy: -15.350
tors. eta vs tors. theta energy: -35.611
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -511.121622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.121622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.570206 (E_RNA)
where:
Base-Base interactions energy: -382.912
where: short stacking energy: -145.322
Base-Backbone interact. energy: 2.070
local terms energy: -130.727688
where:
bonds (distance) C4'-P energy: -19.994
bonds (distance) P-C4' energy: -21.121
flat angles C4'-P-C4' energy: -29.255
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -37.182
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: 477
Temperature: 1.300000
Total energy: -511.606098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.606098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.019639 (E_RNA)
where:
Base-Base interactions energy: -375.487
where: short stacking energy: -146.372
Base-Backbone interact. energy: -0.282
local terms energy: -136.250071
where:
bonds (distance) C4'-P energy: -14.331
bonds (distance) P-C4' energy: -24.584
flat angles C4'-P-C4' energy: -29.730
flat angles P-C4'-P energy: -20.702
tors. eta vs tors. theta energy: -46.902
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -420.238929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.238929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.241589 (E_RNA)
where:
Base-Base interactions energy: -314.379
where: short stacking energy: -117.941
Base-Backbone interact. energy: -0.086
local terms energy: -110.636775
where:
bonds (distance) C4'-P energy: -19.222
bonds (distance) P-C4' energy: -24.405
flat angles C4'-P-C4' energy: -22.763
flat angles P-C4'-P energy: -12.253
tors. eta vs tors. theta energy: -31.994
Dist. restrs. and SS energy: 4.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -588.913748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.913748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.014086 (E_RNA)
where:
Base-Base interactions energy: -428.708
where: short stacking energy: -170.738
Base-Backbone interact. energy: -0.110
local terms energy: -160.196623
where:
bonds (distance) C4'-P energy: -29.899
bonds (distance) P-C4' energy: -28.370
flat angles C4'-P-C4' energy: -33.899
flat angles P-C4'-P energy: -18.270
tors. eta vs tors. theta energy: -49.758
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: 7
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -574.160672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.160672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.367061 (E_RNA)
where:
Base-Base interactions energy: -418.747
where: short stacking energy: -165.692
Base-Backbone interact. energy: -0.020
local terms energy: -155.971418
where:
bonds (distance) C4'-P energy: -24.066
bonds (distance) P-C4' energy: -27.723
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -24.966
tors. eta vs tors. theta energy: -46.603
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -563.683858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.683858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.944398 (E_RNA)
where:
Base-Base interactions energy: -408.558
where: short stacking energy: -169.739
Base-Backbone interact. energy: -0.298
local terms energy: -155.087890
where:
bonds (distance) C4'-P energy: -26.565
bonds (distance) P-C4' energy: -28.258
flat angles C4'-P-C4' energy: -28.673
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -47.219
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: 1
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -561.932843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.932843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.027580 (E_RNA)
where:
Base-Base interactions energy: -412.285
where: short stacking energy: -161.769
Base-Backbone interact. energy: -0.041
local terms energy: -150.571165
where:
bonds (distance) C4'-P energy: -22.447
bonds (distance) P-C4' energy: -30.688
flat angles C4'-P-C4' energy: -30.578
flat angles P-C4'-P energy: -21.161
tors. eta vs tors. theta energy: -45.697
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -521.699079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.699079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.167960 (E_RNA)
where:
Base-Base interactions energy: -384.804
where: short stacking energy: -146.439
Base-Backbone interact. energy: -1.251
local terms energy: -136.112939
where:
bonds (distance) C4'-P energy: -22.516
bonds (distance) P-C4' energy: -25.661
flat angles C4'-P-C4' energy: -32.612
flat angles P-C4'-P energy: -21.719
tors. eta vs tors. theta energy: -33.605
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -518.379857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.379857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.652910 (E_RNA)
where:
Base-Base interactions energy: -380.375
where: short stacking energy: -136.820
Base-Backbone interact. energy: 0.713
local terms energy: -138.991018
where:
bonds (distance) C4'-P energy: -28.010
bonds (distance) P-C4' energy: -27.725
flat angles C4'-P-C4' energy: -25.049
flat angles P-C4'-P energy: -21.535
tors. eta vs tors. theta energy: -36.671
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: 10
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -512.784519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.784519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.451486 (E_RNA)
where:
Base-Base interactions energy: -369.187
where: short stacking energy: -137.424
Base-Backbone interact. energy: 2.218
local terms energy: -146.481771
where:
bonds (distance) C4'-P energy: -27.266
bonds (distance) P-C4' energy: -28.464
flat angles C4'-P-C4' energy: -31.258
flat angles P-C4'-P energy: -19.032
tors. eta vs tors. theta energy: -40.461
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: 6
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -489.417729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.417729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.666959 (E_RNA)
where:
Base-Base interactions energy: -358.810
where: short stacking energy: -136.438
Base-Backbone interact. energy: 0.541
local terms energy: -131.914925
where:
bonds (distance) C4'-P energy: -22.226
bonds (distance) P-C4' energy: -25.827
flat angles C4'-P-C4' energy: -29.263
flat angles P-C4'-P energy: -17.500
tors. eta vs tors. theta energy: -37.098
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -533.151387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.151387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.488005 (E_RNA)
where:
Base-Base interactions energy: -387.445
where: short stacking energy: -150.152
Base-Backbone interact. energy: -0.009
local terms energy: -146.034038
where:
bonds (distance) C4'-P energy: -26.111
bonds (distance) P-C4' energy: -23.071
flat angles C4'-P-C4' energy: -30.395
flat angles P-C4'-P energy: -22.283
tors. eta vs tors. theta energy: -44.173
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: 10, replica: 2
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -454.480460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.480460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.961045 (E_RNA)
where:
Base-Base interactions energy: -331.912
where: short stacking energy: -123.621
Base-Backbone interact. energy: -0.129
local terms energy: -124.344917
where:
bonds (distance) C4'-P energy: -23.052
bonds (distance) P-C4' energy: -25.125
flat angles C4'-P-C4' energy: -23.372
flat angles P-C4'-P energy: -19.375
tors. eta vs tors. theta energy: -33.420
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -589.589878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.589878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.660437 (E_RNA)
where:
Base-Base interactions energy: -431.769
where: short stacking energy: -171.773
Base-Backbone interact. energy: -0.001
local terms energy: -157.890528
where:
bonds (distance) C4'-P energy: -20.994
bonds (distance) P-C4' energy: -32.737
flat angles C4'-P-C4' energy: -27.877
flat angles P-C4'-P energy: -26.469
tors. eta vs tors. theta energy: -49.813
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -561.724367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.724367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.762757 (E_RNA)
where:
Base-Base interactions energy: -411.933
where: short stacking energy: -161.348
Base-Backbone interact. energy: -0.000
local terms energy: -149.828929
where:
bonds (distance) C4'-P energy: -25.762
bonds (distance) P-C4' energy: -24.918
flat angles C4'-P-C4' energy: -29.189
flat angles P-C4'-P energy: -23.610
tors. eta vs tors. theta energy: -46.351
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: 7
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -562.840044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.840044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.933700 (E_RNA)
where:
Base-Base interactions energy: -411.878
where: short stacking energy: -154.613
Base-Backbone interact. energy: -0.017
local terms energy: -151.038770
where:
bonds (distance) C4'-P energy: -23.005
bonds (distance) P-C4' energy: -32.788
flat angles C4'-P-C4' energy: -25.159
flat angles P-C4'-P energy: -22.005
tors. eta vs tors. theta energy: -48.081
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: 1
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -568.406844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.406844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.618977 (E_RNA)
where:
Base-Base interactions energy: -413.973
where: short stacking energy: -159.630
Base-Backbone interact. energy: -0.042
local terms energy: -154.603845
where:
bonds (distance) C4'-P energy: -30.630
bonds (distance) P-C4' energy: -22.914
flat angles C4'-P-C4' energy: -31.411
flat angles P-C4'-P energy: -21.617
tors. eta vs tors. theta energy: -48.031
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: 5
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -546.631555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.631555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.119510 (E_RNA)
where:
Base-Base interactions energy: -411.687
where: short stacking energy: -156.637
Base-Backbone interact. energy: -0.828
local terms energy: -134.604755
where:
bonds (distance) C4'-P energy: -27.351
bonds (distance) P-C4' energy: -16.605
flat angles C4'-P-C4' energy: -30.045
flat angles P-C4'-P energy: -19.226
tors. eta vs tors. theta energy: -41.379
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: 6, replica: 9
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -506.512765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.512765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.909033 (E_RNA)
where:
Base-Base interactions energy: -374.227
where: short stacking energy: -142.507
Base-Backbone interact. energy: 2.500
local terms energy: -135.182102
where:
bonds (distance) C4'-P energy: -22.653
bonds (distance) P-C4' energy: -31.351
flat angles C4'-P-C4' energy: -22.247
flat angles P-C4'-P energy: -22.593
tors. eta vs tors. theta energy: -36.339
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: 10
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -504.353522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.353522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.939582 (E_RNA)
where:
Base-Base interactions energy: -366.851
where: short stacking energy: -132.587
Base-Backbone interact. energy: -0.790
local terms energy: -138.383934
where:
bonds (distance) C4'-P energy: -26.752
bonds (distance) P-C4' energy: -27.514
flat angles C4'-P-C4' energy: -28.827
flat angles P-C4'-P energy: -22.296
tors. eta vs tors. theta energy: -32.995
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -537.234561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.234561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.607087 (E_RNA)
where:
Base-Base interactions energy: -399.128
where: short stacking energy: -156.680
Base-Backbone interact. energy: -0.006
local terms energy: -138.472773
where:
bonds (distance) C4'-P energy: -25.606
bonds (distance) P-C4' energy: -21.657
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -16.122
tors. eta vs tors. theta energy: -44.364
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -487.202588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.202588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.024300 (E_RNA)
where:
Base-Base interactions energy: -365.467
where: short stacking energy: -136.042
Base-Backbone interact. energy: 0.296
local terms energy: -124.228496
where:
bonds (distance) C4'-P energy: -25.116
bonds (distance) P-C4' energy: -19.347
flat angles C4'-P-C4' energy: -26.745
flat angles P-C4'-P energy: -18.683
tors. eta vs tors. theta energy: -34.337
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -460.562519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.562519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.468239 (E_RNA)
where:
Base-Base interactions energy: -329.062
where: short stacking energy: -119.328
Base-Backbone interact. energy: 0.427
local terms energy: -133.833062
where:
bonds (distance) C4'-P energy: -26.258
bonds (distance) P-C4' energy: -23.972
flat angles C4'-P-C4' energy: -30.179
flat angles P-C4'-P energy: -18.969
tors. eta vs tors. theta energy: -34.454
Dist. restrs. and SS energy: 1.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -578.969977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.969977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.285735 (E_RNA)
where:
Base-Base interactions energy: -418.579
where: short stacking energy: -163.676
Base-Backbone interact. energy: -0.006
local terms energy: -160.700724
where:
bonds (distance) C4'-P energy: -24.746
bonds (distance) P-C4' energy: -31.542
flat angles C4'-P-C4' energy: -34.519
flat angles P-C4'-P energy: -20.913
tors. eta vs tors. theta energy: -48.981
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: 3
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -559.994480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.994480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.213025 (E_RNA)
where:
Base-Base interactions energy: -407.167
where: short stacking energy: -156.974
Base-Backbone interact. energy: -0.018
local terms energy: -153.118973
where:
bonds (distance) C4'-P energy: -31.369
bonds (distance) P-C4' energy: -24.493
flat angles C4'-P-C4' energy: -29.107
flat angles P-C4'-P energy: -23.044
tors. eta vs tors. theta energy: -45.106
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -577.865464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.865464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.145994 (E_RNA)
where:
Base-Base interactions energy: -413.708
where: short stacking energy: -162.961
Base-Backbone interact. energy: -0.001
local terms energy: -164.437204
where:
bonds (distance) C4'-P energy: -32.027
bonds (distance) P-C4' energy: -30.798
flat angles C4'-P-C4' energy: -28.301
flat angles P-C4'-P energy: -25.158
tors. eta vs tors. theta energy: -48.154
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: 7
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -555.564798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.564798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.832160 (E_RNA)
where:
Base-Base interactions energy: -406.104
where: short stacking energy: -155.034
Base-Backbone interact. energy: -0.491
local terms energy: -149.237842
where:
bonds (distance) C4'-P energy: -21.250
bonds (distance) P-C4' energy: -26.699
flat angles C4'-P-C4' energy: -29.015
flat angles P-C4'-P energy: -25.201
tors. eta vs tors. theta energy: -47.074
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: 9
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -513.837453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.837453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.249036 (E_RNA)
where:
Base-Base interactions energy: -384.705
where: short stacking energy: -142.256
Base-Backbone interact. energy: -0.499
local terms energy: -129.044958
where:
bonds (distance) C4'-P energy: -25.067
bonds (distance) P-C4' energy: -24.755
flat angles C4'-P-C4' energy: -28.902
flat angles P-C4'-P energy: -14.892
tors. eta vs tors. theta energy: -35.429
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: 6, replica: 5
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -519.795700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.795700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.221497 (E_RNA)
where:
Base-Base interactions energy: -384.710
where: short stacking energy: -150.535
Base-Backbone interact. energy: 0.484
local terms energy: -135.995824
where:
bonds (distance) C4'-P energy: -22.632
bonds (distance) P-C4' energy: -21.747
flat angles C4'-P-C4' energy: -26.140
flat angles P-C4'-P energy: -24.304
tors. eta vs tors. theta energy: -41.173
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -536.445015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.445015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.933209 (E_RNA)
where:
Base-Base interactions energy: -394.142
where: short stacking energy: -155.320
Base-Backbone interact. energy: -0.009
local terms energy: -142.782124
where:
bonds (distance) C4'-P energy: -25.858
bonds (distance) P-C4' energy: -22.152
flat angles C4'-P-C4' energy: -30.092
flat angles P-C4'-P energy: -17.874
tors. eta vs tors. theta energy: -46.807
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: 10
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -477.931295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.931295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.771935 (E_RNA)
where:
Base-Base interactions energy: -341.553
where: short stacking energy: -122.049
Base-Backbone interact. energy: -0.682
local terms energy: -136.537544
where:
bonds (distance) C4'-P energy: -22.444
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -30.421
flat angles P-C4'-P energy: -20.708
tors. eta vs tors. theta energy: -34.103
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -487.121293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.121293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.327092 (E_RNA)
where:
Base-Base interactions energy: -356.306
where: short stacking energy: -126.591
Base-Backbone interact. energy: 0.008
local terms energy: -132.029409
where:
bonds (distance) C4'-P energy: -24.252
bonds (distance) P-C4' energy: -23.714
flat angles C4'-P-C4' energy: -29.667
flat angles P-C4'-P energy: -16.845
tors. eta vs tors. theta energy: -37.551
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -441.210941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.210941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.994299 (E_RNA)
where:
Base-Base interactions energy: -325.045
where: short stacking energy: -124.521
Base-Backbone interact. energy: 1.858
local terms energy: -121.807469
where:
bonds (distance) C4'-P energy: -25.809
bonds (distance) P-C4' energy: -24.960
flat angles C4'-P-C4' energy: -22.577
flat angles P-C4'-P energy: -14.822
tors. eta vs tors. theta energy: -33.640
Dist. restrs. and SS energy: 3.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -577.570990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.570990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.621584 (E_RNA)
where:
Base-Base interactions energy: -419.393
where: short stacking energy: -165.892
Base-Backbone interact. energy: -0.003
local terms energy: -158.779305
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -29.019
flat angles C4'-P-C4' energy: -31.458
flat angles P-C4'-P energy: -23.189
tors. eta vs tors. theta energy: -45.964
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -580.551842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.551842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.713251 (E_RNA)
where:
Base-Base interactions energy: -426.545
where: short stacking energy: -172.931
Base-Backbone interact. energy: -0.156
local terms energy: -154.013148
where:
bonds (distance) C4'-P energy: -18.253
bonds (distance) P-C4' energy: -31.098
flat angles C4'-P-C4' energy: -33.432
flat angles P-C4'-P energy: -20.445
tors. eta vs tors. theta energy: -50.785
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: 3, replica: 3
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -564.825828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.825828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.907680 (E_RNA)
where:
Base-Base interactions energy: -412.496
where: short stacking energy: -158.633
Base-Backbone interact. energy: -0.092
local terms energy: -153.039312
where:
bonds (distance) C4'-P energy: -25.100
bonds (distance) P-C4' energy: -29.231
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -20.671
tors. eta vs tors. theta energy: -47.028
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -558.136306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.136306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.263537 (E_RNA)
where:
Base-Base interactions energy: -410.119
where: short stacking energy: -155.049
Base-Backbone interact. energy: -0.347
local terms energy: -147.797800
where:
bonds (distance) C4'-P energy: -26.577
bonds (distance) P-C4' energy: -28.385
flat angles C4'-P-C4' energy: -29.069
flat angles P-C4'-P energy: -21.376
tors. eta vs tors. theta energy: -42.391
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -537.941731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.941731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.418523 (E_RNA)
where:
Base-Base interactions energy: -394.738
where: short stacking energy: -156.393
Base-Backbone interact. energy: -1.098
local terms energy: -142.581753
where:
bonds (distance) C4'-P energy: -29.659
bonds (distance) P-C4' energy: -26.184
flat angles C4'-P-C4' energy: -31.768
flat angles P-C4'-P energy: -15.006
tors. eta vs tors. theta energy: -39.965
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -542.321386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.321386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.847445 (E_RNA)
where:
Base-Base interactions energy: -400.737
where: short stacking energy: -154.296
Base-Backbone interact. energy: 1.419
local terms energy: -143.529359
where:
bonds (distance) C4'-P energy: -25.964
bonds (distance) P-C4' energy: -30.102
flat angles C4'-P-C4' energy: -23.007
flat angles P-C4'-P energy: -18.698
tors. eta vs tors. theta energy: -45.758
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: 7, replica: 5
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -508.035141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.035141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.785213 (E_RNA)
where:
Base-Base interactions energy: -377.961
where: short stacking energy: -139.511
Base-Backbone interact. energy: -0.525
local terms energy: -130.299527
where:
bonds (distance) C4'-P energy: -28.064
bonds (distance) P-C4' energy: -17.537
flat angles C4'-P-C4' energy: -29.708
flat angles P-C4'-P energy: -18.440
tors. eta vs tors. theta energy: -36.550
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: 8, replica: 6
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -488.885634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.885634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.351528 (E_RNA)
where:
Base-Base interactions energy: -374.217
where: short stacking energy: -133.941
Base-Backbone interact. energy: -0.483
local terms energy: -114.652224
where:
bonds (distance) C4'-P energy: -15.509
bonds (distance) P-C4' energy: -12.423
flat angles C4'-P-C4' energy: -30.177
flat angles P-C4'-P energy: -19.642
tors. eta vs tors. theta energy: -36.901
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: 10
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -469.508847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.508847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.828917 (E_RNA)
where:
Base-Base interactions energy: -356.598
where: short stacking energy: -130.406
Base-Backbone interact. energy: -0.306
local terms energy: -113.925429
where:
bonds (distance) C4'-P energy: -18.954
bonds (distance) P-C4' energy: -23.287
flat angles C4'-P-C4' energy: -22.436
flat angles P-C4'-P energy: -16.386
tors. eta vs tors. theta energy: -32.862
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -428.388302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.388302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.000721 (E_RNA)
where:
Base-Base interactions energy: -331.091
where: short stacking energy: -119.574
Base-Backbone interact. energy: 1.415
local terms energy: -102.324547
where:
bonds (distance) C4'-P energy: -20.324
bonds (distance) P-C4' energy: -17.100
flat angles C4'-P-C4' energy: -23.042
flat angles P-C4'-P energy: -11.402
tors. eta vs tors. theta energy: -30.457
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: 1, replica: 1
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -589.912735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.912735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.104506 (E_RNA)
where:
Base-Base interactions energy: -432.806
where: short stacking energy: -172.389
Base-Backbone interact. energy: -0.001
local terms energy: -157.297514
where:
bonds (distance) C4'-P energy: -19.863
bonds (distance) P-C4' energy: -33.862
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -22.844
tors. eta vs tors. theta energy: -48.770
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: 4
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -572.274080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.274080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.740799 (E_RNA)
where:
Base-Base interactions energy: -410.891
where: short stacking energy: -163.828
Base-Backbone interact. energy: -0.790
local terms energy: -161.059230
where:
bonds (distance) C4'-P energy: -24.512
bonds (distance) P-C4' energy: -28.898
flat angles C4'-P-C4' energy: -34.910
flat angles P-C4'-P energy: -23.138
tors. eta vs tors. theta energy: -49.600
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: 3
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -578.446187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.446187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.709761 (E_RNA)
where:
Base-Base interactions energy: -414.260
where: short stacking energy: -159.618
Base-Backbone interact. energy: -0.008
local terms energy: -164.455856
where:
bonds (distance) C4'-P energy: -27.582
bonds (distance) P-C4' energy: -28.909
flat angles C4'-P-C4' energy: -31.807
flat angles P-C4'-P energy: -24.330
tors. eta vs tors. theta energy: -51.828
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -563.125368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.125368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.338869 (E_RNA)
where:
Base-Base interactions energy: -410.567
where: short stacking energy: -166.590
Base-Backbone interact. energy: -0.058
local terms energy: -152.714322
where:
bonds (distance) C4'-P energy: -29.642
bonds (distance) P-C4' energy: -26.907
flat angles C4'-P-C4' energy: -28.657
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -46.095
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: 9
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -531.692011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.692011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.314172 (E_RNA)
where:
Base-Base interactions energy: -400.335
where: short stacking energy: -158.490
Base-Backbone interact. energy: -0.503
local terms energy: -131.475877
where:
bonds (distance) C4'-P energy: -17.041
bonds (distance) P-C4' energy: -28.455
flat angles C4'-P-C4' energy: -28.515
flat angles P-C4'-P energy: -18.374
tors. eta vs tors. theta energy: -39.091
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: 6, replica: 8
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -561.953514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.953514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.285684 (E_RNA)
where:
Base-Base interactions energy: -392.146
where: short stacking energy: -152.925
Base-Backbone interact. energy: -0.009
local terms energy: -170.131553
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -32.719
flat angles C4'-P-C4' energy: -34.374
flat angles P-C4'-P energy: -24.112
tors. eta vs tors. theta energy: -51.252
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: 5
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -512.578065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.578065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.414607 (E_RNA)
where:
Base-Base interactions energy: -377.547
where: short stacking energy: -144.919
Base-Backbone interact. energy: 3.357
local terms energy: -140.224359
where:
bonds (distance) C4'-P energy: -28.798
bonds (distance) P-C4' energy: -23.880
flat angles C4'-P-C4' energy: -26.331
flat angles P-C4'-P energy: -24.990
tors. eta vs tors. theta energy: -36.226
Dist. restrs. and SS energy: 1.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -472.688527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.688527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.028015 (E_RNA)
where:
Base-Base interactions energy: -350.077
where: short stacking energy: -126.333
Base-Backbone interact. energy: 1.184
local terms energy: -125.134877
where:
bonds (distance) C4'-P energy: -21.684
bonds (distance) P-C4' energy: -22.206
flat angles C4'-P-C4' energy: -21.705
flat angles P-C4'-P energy: -23.531
tors. eta vs tors. theta energy: -36.009
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -482.930441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.930441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.984820 (E_RNA)
where:
Base-Base interactions energy: -359.091
where: short stacking energy: -137.764
Base-Backbone interact. energy: -0.230
local terms energy: -125.663862
where:
bonds (distance) C4'-P energy: -13.881
bonds (distance) P-C4' energy: -25.145
flat angles C4'-P-C4' energy: -31.800
flat angles P-C4'-P energy: -20.797
tors. eta vs tors. theta energy: -34.040
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -473.064261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.064261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.078638 (E_RNA)
where:
Base-Base interactions energy: -349.608
where: short stacking energy: -130.239
Base-Backbone interact. energy: -0.822
local terms energy: -123.648295
where:
bonds (distance) C4'-P energy: -16.886
bonds (distance) P-C4' energy: -29.855
flat angles C4'-P-C4' energy: -21.558
flat angles P-C4'-P energy: -20.484
tors. eta vs tors. theta energy: -34.865
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: 1
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -588.777002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.777002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.870447 (E_RNA)
where:
Base-Base interactions energy: -420.857
where: short stacking energy: -169.823
Base-Backbone interact. energy: -0.001
local terms energy: -168.011750
where:
bonds (distance) C4'-P energy: -27.718
bonds (distance) P-C4' energy: -32.505
flat angles C4'-P-C4' energy: -32.932
flat angles P-C4'-P energy: -25.939
tors. eta vs tors. theta energy: -48.918
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: 483
Temperature: 0.950000
Total energy: -578.881811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.881811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.127421 (E_RNA)
where:
Base-Base interactions energy: -424.966
where: short stacking energy: -170.584
Base-Backbone interact. energy: -0.008
local terms energy: -154.153153
where:
bonds (distance) C4'-P energy: -28.192
bonds (distance) P-C4' energy: -25.324
flat angles C4'-P-C4' energy: -29.765
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -48.493
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: 3
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -565.160459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.160459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.188245 (E_RNA)
where:
Base-Base interactions energy: -410.521
where: short stacking energy: -154.750
Base-Backbone interact. energy: -0.008
local terms energy: -154.659966
where:
bonds (distance) C4'-P energy: -22.583
bonds (distance) P-C4' energy: -29.753
flat angles C4'-P-C4' energy: -30.636
flat angles P-C4'-P energy: -24.703
tors. eta vs tors. theta energy: -46.986
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -537.475777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.475777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.195566 (E_RNA)
where:
Base-Base interactions energy: -393.296
where: short stacking energy: -147.852
Base-Backbone interact. energy: 2.003
local terms energy: -146.902145
where:
bonds (distance) C4'-P energy: -23.291
bonds (distance) P-C4' energy: -27.834
flat angles C4'-P-C4' energy: -30.411
flat angles P-C4'-P energy: -26.936
tors. eta vs tors. theta energy: -38.430
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -552.759855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.759855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.966745 (E_RNA)
where:
Base-Base interactions energy: -404.013
where: short stacking energy: -157.912
Base-Backbone interact. energy: -0.003
local terms energy: -148.950374
where:
bonds (distance) C4'-P energy: -26.944
bonds (distance) P-C4' energy: -20.960
flat angles C4'-P-C4' energy: -34.345
flat angles P-C4'-P energy: -19.725
tors. eta vs tors. theta energy: -46.976
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: 8
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -539.590495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.590495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.878389 (E_RNA)
where:
Base-Base interactions energy: -385.144
where: short stacking energy: -146.506
Base-Backbone interact. energy: -0.001
local terms energy: -154.733697
where:
bonds (distance) C4'-P energy: -25.866
bonds (distance) P-C4' energy: -25.366
flat angles C4'-P-C4' energy: -30.532
flat angles P-C4'-P energy: -25.158
tors. eta vs tors. theta energy: -47.812
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: 5
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -502.863429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.863429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.884574 (E_RNA)
where:
Base-Base interactions energy: -367.923
where: short stacking energy: -139.959
Base-Backbone interact. energy: -0.267
local terms energy: -135.695373
where:
bonds (distance) C4'-P energy: -26.868
bonds (distance) P-C4' energy: -22.046
flat angles C4'-P-C4' energy: -29.757
flat angles P-C4'-P energy: -20.474
tors. eta vs tors. theta energy: -36.549
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -499.274280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.274280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.537091 (E_RNA)
where:
Base-Base interactions energy: -367.395
where: short stacking energy: -135.835
Base-Backbone interact. energy: -0.170
local terms energy: -132.972531
where:
bonds (distance) C4'-P energy: -21.049
bonds (distance) P-C4' energy: -24.025
flat angles C4'-P-C4' energy: -25.955
flat angles P-C4'-P energy: -22.607
tors. eta vs tors. theta energy: -39.337
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -474.130759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.130759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.634562 (E_RNA)
where:
Base-Base interactions energy: -353.304
where: short stacking energy: -134.041
Base-Backbone interact. energy: -0.178
local terms energy: -121.152766
where:
bonds (distance) C4'-P energy: -13.728
bonds (distance) P-C4' energy: -23.059
flat angles C4'-P-C4' energy: -27.070
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -37.623
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -476.203490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.203490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.162026 (E_RNA)
where:
Base-Base interactions energy: -350.704
where: short stacking energy: -131.405
Base-Backbone interact. energy: 1.314
local terms energy: -130.772372
where:
bonds (distance) C4'-P energy: -23.391
bonds (distance) P-C4' energy: -25.981
flat angles C4'-P-C4' energy: -27.876
flat angles P-C4'-P energy: -20.028
tors. eta vs tors. theta energy: -33.497
Dist. restrs. and SS energy: 3.959 (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: 484
Temperature: 0.900000
Total energy: -590.178365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.178365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.313629 (E_RNA)
where:
Base-Base interactions energy: -421.657
where: short stacking energy: -169.973
Base-Backbone interact. energy: -0.075
local terms energy: -168.744323
where:
bonds (distance) C4'-P energy: -25.130
bonds (distance) P-C4' energy: -28.943
flat angles C4'-P-C4' energy: -35.271
flat angles P-C4'-P energy: -29.239
tors. eta vs tors. theta energy: -50.162
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -573.054009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.054009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.304638 (E_RNA)
where:
Base-Base interactions energy: -411.094
where: short stacking energy: -162.231
Base-Backbone interact. energy: -0.012
local terms energy: -162.198278
where:
bonds (distance) C4'-P energy: -29.041
bonds (distance) P-C4' energy: -26.232
flat angles C4'-P-C4' energy: -31.649
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -51.693
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -575.789902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.789902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.162773 (E_RNA)
where:
Base-Base interactions energy: -411.423
where: short stacking energy: -163.174
Base-Backbone interact. energy: 0.391
local terms energy: -165.131497
where:
bonds (distance) C4'-P energy: -31.079
bonds (distance) P-C4' energy: -24.243
flat angles C4'-P-C4' energy: -33.207
flat angles P-C4'-P energy: -25.947
tors. eta vs tors. theta energy: -50.655
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: 484
Temperature: 1.050000
Total energy: -529.155810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.155810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.221037 (E_RNA)
where:
Base-Base interactions energy: -382.428
where: short stacking energy: -146.626
Base-Backbone interact. energy: -1.901
local terms energy: -145.892072
where:
bonds (distance) C4'-P energy: -24.399
bonds (distance) P-C4' energy: -33.264
flat angles C4'-P-C4' energy: -28.930
flat angles P-C4'-P energy: -21.665
tors. eta vs tors. theta energy: -37.634
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -562.291680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.291680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.598907 (E_RNA)
where:
Base-Base interactions energy: -415.169
where: short stacking energy: -163.139
Base-Backbone interact. energy: -0.296
local terms energy: -147.134202
where:
bonds (distance) C4'-P energy: -24.701
bonds (distance) P-C4' energy: -25.069
flat angles C4'-P-C4' energy: -29.164
flat angles P-C4'-P energy: -21.558
tors. eta vs tors. theta energy: -46.642
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: 7
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -547.797971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.797971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.845293 (E_RNA)
where:
Base-Base interactions energy: -402.285
where: short stacking energy: -160.171
Base-Backbone interact. energy: -0.000
local terms energy: -145.559979
where:
bonds (distance) C4'-P energy: -20.349
bonds (distance) P-C4' energy: -26.460
flat angles C4'-P-C4' energy: -30.188
flat angles P-C4'-P energy: -20.553
tors. eta vs tors. theta energy: -48.010
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: 7, replica: 6
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -495.568864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.568864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.783801 (E_RNA)
where:
Base-Base interactions energy: -359.112
where: short stacking energy: -124.635
Base-Backbone interact. energy: 2.044
local terms energy: -139.715304
where:
bonds (distance) C4'-P energy: -24.716
bonds (distance) P-C4' energy: -30.098
flat angles C4'-P-C4' energy: -27.285
flat angles P-C4'-P energy: -22.153
tors. eta vs tors. theta energy: -35.463
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -496.349484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.349484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.609539 (E_RNA)
where:
Base-Base interactions energy: -367.652
where: short stacking energy: -136.581
Base-Backbone interact. energy: -0.684
local terms energy: -128.273182
where:
bonds (distance) C4'-P energy: -22.272
bonds (distance) P-C4' energy: -26.489
flat angles C4'-P-C4' energy: -26.611
flat angles P-C4'-P energy: -16.778
tors. eta vs tors. theta energy: -36.123
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: 2
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -484.858744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.858744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.942587 (E_RNA)
where:
Base-Base interactions energy: -351.850
where: short stacking energy: -124.700
Base-Backbone interact. energy: 0.337
local terms energy: -135.430243
where:
bonds (distance) C4'-P energy: -22.184
bonds (distance) P-C4' energy: -25.960
flat angles C4'-P-C4' energy: -29.342
flat angles P-C4'-P energy: -22.441
tors. eta vs tors. theta energy: -35.504
Dist. restrs. and SS energy: 2.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -444.405082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.405082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.193121 (E_RNA)
where:
Base-Base interactions energy: -336.715
where: short stacking energy: -129.028
Base-Backbone interact. energy: -1.537
local terms energy: -112.941202
where:
bonds (distance) C4'-P energy: -15.031
bonds (distance) P-C4' energy: -27.563
flat angles C4'-P-C4' energy: -29.605
flat angles P-C4'-P energy: -8.213
tors. eta vs tors. theta energy: -32.529
Dist. restrs. and SS energy: 6.788 (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: 1
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -581.449991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.449991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.116743 (E_RNA)
where:
Base-Base interactions energy: -418.761
where: short stacking energy: -167.214
Base-Backbone interact. energy: 0.182
local terms energy: -163.538405
where:
bonds (distance) C4'-P energy: -27.990
bonds (distance) P-C4' energy: -31.048
flat angles C4'-P-C4' energy: -30.147
flat angles P-C4'-P energy: -26.234
tors. eta vs tors. theta energy: -48.120
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: 2, replica: 4
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -577.116070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.116070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.354899 (E_RNA)
where:
Base-Base interactions energy: -412.706
where: short stacking energy: -163.027
Base-Backbone interact. energy: -0.258
local terms energy: -164.391440
where:
bonds (distance) C4'-P energy: -32.424
bonds (distance) P-C4' energy: -25.789
flat angles C4'-P-C4' energy: -31.610
flat angles P-C4'-P energy: -24.153
tors. eta vs tors. theta energy: -50.416
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -557.221150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.221150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.065125 (E_RNA)
where:
Base-Base interactions energy: -402.705
where: short stacking energy: -154.288
Base-Backbone interact. energy: -0.417
local terms energy: -155.499675
where:
bonds (distance) C4'-P energy: -31.074
bonds (distance) P-C4' energy: -21.645
flat angles C4'-P-C4' energy: -32.194
flat angles P-C4'-P energy: -26.822
tors. eta vs tors. theta energy: -43.765
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -567.364736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.364736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.541819 (E_RNA)
where:
Base-Base interactions energy: -404.476
where: short stacking energy: -160.099
Base-Backbone interact. energy: -0.042
local terms energy: -163.024299
where:
bonds (distance) C4'-P energy: -28.405
bonds (distance) P-C4' energy: -30.870
flat angles C4'-P-C4' energy: -29.277
flat angles P-C4'-P energy: -24.780
tors. eta vs tors. theta energy: -49.693
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: 9
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -525.154043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.154043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.700442 (E_RNA)
where:
Base-Base interactions energy: -378.676
where: short stacking energy: -143.103
Base-Backbone interact. energy: 0.158
local terms energy: -147.181702
where:
bonds (distance) C4'-P energy: -29.689
bonds (distance) P-C4' energy: -27.427
flat angles C4'-P-C4' energy: -32.196
flat angles P-C4'-P energy: -24.193
tors. eta vs tors. theta energy: -33.676
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -543.897843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.897843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.236946 (E_RNA)
where:
Base-Base interactions energy: -398.416
where: short stacking energy: -155.092
Base-Backbone interact. energy: 0.773
local terms energy: -146.593258
where:
bonds (distance) C4'-P energy: -17.150
bonds (distance) P-C4' energy: -27.565
flat angles C4'-P-C4' energy: -31.939
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -46.979
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -492.592201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.592201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.623942 (E_RNA)
where:
Base-Base interactions energy: -359.007
where: short stacking energy: -136.022
Base-Backbone interact. energy: 0.771
local terms energy: -137.388059
where:
bonds (distance) C4'-P energy: -24.066
bonds (distance) P-C4' energy: -26.262
flat angles C4'-P-C4' energy: -32.983
flat angles P-C4'-P energy: -15.082
tors. eta vs tors. theta energy: -38.995
Dist. restrs. and SS energy: 3.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -496.640768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.640768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.491591 (E_RNA)
where:
Base-Base interactions energy: -368.858
where: short stacking energy: -142.124
Base-Backbone interact. energy: 0.244
local terms energy: -128.878256
where:
bonds (distance) C4'-P energy: -17.640
bonds (distance) P-C4' energy: -26.211
flat angles C4'-P-C4' energy: -28.806
flat angles P-C4'-P energy: -18.390
tors. eta vs tors. theta energy: -37.832
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -472.858274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.858274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.463655 (E_RNA)
where:
Base-Base interactions energy: -340.634
where: short stacking energy: -123.686
Base-Backbone interact. energy: -0.861
local terms energy: -132.968866
where:
bonds (distance) C4'-P energy: -21.564
bonds (distance) P-C4' energy: -30.456
flat angles C4'-P-C4' energy: -25.375
flat angles P-C4'-P energy: -20.163
tors. eta vs tors. theta energy: -35.410
Dist. restrs. and SS energy: 1.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -463.606931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.606931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.406457 (E_RNA)
where:
Base-Base interactions energy: -340.859
where: short stacking energy: -132.651
Base-Backbone interact. energy: -0.117
local terms energy: -125.430729
where:
bonds (distance) C4'-P energy: -15.120
bonds (distance) P-C4' energy: -24.656
flat angles C4'-P-C4' energy: -31.490
flat angles P-C4'-P energy: -19.098
tors. eta vs tors. theta energy: -35.067
Dist. restrs. and SS energy: 2.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -587.932862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.932862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.027158 (E_RNA)
where:
Base-Base interactions energy: -421.320
where: short stacking energy: -168.443
Base-Backbone interact. energy: -0.018
local terms energy: -166.688965
where:
bonds (distance) C4'-P energy: -28.762
bonds (distance) P-C4' energy: -32.058
flat angles C4'-P-C4' energy: -34.020
flat angles P-C4'-P energy: -22.059
tors. eta vs tors. theta energy: -49.791
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: 4
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -577.268853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.268853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.571167 (E_RNA)
where:
Base-Base interactions energy: -420.393
where: short stacking energy: -166.813
Base-Backbone interact. energy: -0.004
local terms energy: -157.174136
where:
bonds (distance) C4'-P energy: -27.853
bonds (distance) P-C4' energy: -25.366
flat angles C4'-P-C4' energy: -33.385
flat angles P-C4'-P energy: -23.279
tors. eta vs tors. theta energy: -47.292
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -566.969783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.969783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.544412 (E_RNA)
where:
Base-Base interactions energy: -410.849
where: short stacking energy: -161.108
Base-Backbone interact. energy: -0.001
local terms energy: -156.694367
where:
bonds (distance) C4'-P energy: -22.619
bonds (distance) P-C4' energy: -28.927
flat angles C4'-P-C4' energy: -30.842
flat angles P-C4'-P energy: -24.736
tors. eta vs tors. theta energy: -49.571
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: 3
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -547.001113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.001113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.110562 (E_RNA)
where:
Base-Base interactions energy: -402.990
where: short stacking energy: -155.131
Base-Backbone interact. energy: -0.332
local terms energy: -143.789167
where:
bonds (distance) C4'-P energy: -25.233
bonds (distance) P-C4' energy: -23.375
flat angles C4'-P-C4' energy: -29.608
flat angles P-C4'-P energy: -17.233
tors. eta vs tors. theta energy: -48.340
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -555.207916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.207916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.410024 (E_RNA)
where:
Base-Base interactions energy: -403.309
where: short stacking energy: -163.115
Base-Backbone interact. energy: -0.056
local terms energy: -152.045120
where:
bonds (distance) C4'-P energy: -23.074
bonds (distance) P-C4' energy: -30.292
flat angles C4'-P-C4' energy: -27.519
flat angles P-C4'-P energy: -24.964
tors. eta vs tors. theta energy: -46.196
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -524.159631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.159631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.150335 (E_RNA)
where:
Base-Base interactions energy: -381.340
where: short stacking energy: -140.333
Base-Backbone interact. energy: -0.816
local terms energy: -142.995292
where:
bonds (distance) C4'-P energy: -25.687
bonds (distance) P-C4' energy: -23.616
flat angles C4'-P-C4' energy: -33.180
flat angles P-C4'-P energy: -21.146
tors. eta vs tors. theta energy: -39.365
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -499.680102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.680102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.097784 (E_RNA)
where:
Base-Base interactions energy: -370.369
where: short stacking energy: -133.132
Base-Backbone interact. energy: 0.954
local terms energy: -130.682905
where:
bonds (distance) C4'-P energy: -25.249
bonds (distance) P-C4' energy: -21.303
flat angles C4'-P-C4' energy: -29.016
flat angles P-C4'-P energy: -17.489
tors. eta vs tors. theta energy: -37.625
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -475.734869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.734869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.347352 (E_RNA)
where:
Base-Base interactions energy: -354.940
where: short stacking energy: -127.058
Base-Backbone interact. energy: -0.728
local terms energy: -123.679078
where:
bonds (distance) C4'-P energy: -20.944
bonds (distance) P-C4' energy: -26.311
flat angles C4'-P-C4' energy: -18.643
flat angles P-C4'-P energy: -23.538
tors. eta vs tors. theta energy: -34.243
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: 9, replica: 5
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -462.015589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.015589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.884667 (E_RNA)
where:
Base-Base interactions energy: -349.794
where: short stacking energy: -127.287
Base-Backbone interact. energy: -1.342
local terms energy: -113.748440
where:
bonds (distance) C4'-P energy: -20.299
bonds (distance) P-C4' energy: -25.195
flat angles C4'-P-C4' energy: -20.254
flat angles P-C4'-P energy: -17.646
tors. eta vs tors. theta energy: -30.354
Dist. restrs. and SS energy: 2.869 (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: 486
Temperature: 1.350000
Total energy: -468.044818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.044818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.954463 (E_RNA)
where:
Base-Base interactions energy: -356.849
where: short stacking energy: -134.982
Base-Backbone interact. energy: -0.889
local terms energy: -111.217043
where:
bonds (distance) C4'-P energy: -22.626
bonds (distance) P-C4' energy: -22.644
flat angles C4'-P-C4' energy: -19.146
flat angles P-C4'-P energy: -15.037
tors. eta vs tors. theta energy: -31.764
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -577.292821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.292821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.657008 (E_RNA)
where:
Base-Base interactions energy: -416.204
where: short stacking energy: -167.756
Base-Backbone interact. energy: -0.000
local terms energy: -161.452412
where:
bonds (distance) C4'-P energy: -20.437
bonds (distance) P-C4' energy: -31.718
flat angles C4'-P-C4' energy: -34.737
flat angles P-C4'-P energy: -25.005
tors. eta vs tors. theta energy: -49.555
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -574.587620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.587620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.758296 (E_RNA)
where:
Base-Base interactions energy: -418.626
where: short stacking energy: -170.216
Base-Backbone interact. energy: -0.461
local terms energy: -155.670873
where:
bonds (distance) C4'-P energy: -26.472
bonds (distance) P-C4' energy: -26.822
flat angles C4'-P-C4' energy: -30.676
flat angles P-C4'-P energy: -23.517
tors. eta vs tors. theta energy: -48.184
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -574.000635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.000635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.373760 (E_RNA)
where:
Base-Base interactions energy: -411.841
where: short stacking energy: -161.861
Base-Backbone interact. energy: -0.003
local terms energy: -162.529942
where:
bonds (distance) C4'-P energy: -24.890
bonds (distance) P-C4' energy: -30.594
flat angles C4'-P-C4' energy: -33.230
flat angles P-C4'-P energy: -25.170
tors. eta vs tors. theta energy: -48.646
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: 7
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -565.684422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.684422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.178574 (E_RNA)
where:
Base-Base interactions energy: -410.925
where: short stacking energy: -164.512
Base-Backbone interact. energy: -0.003
local terms energy: -155.250563
where:
bonds (distance) C4'-P energy: -29.989
bonds (distance) P-C4' energy: -22.493
flat angles C4'-P-C4' energy: -29.120
flat angles P-C4'-P energy: -24.814
tors. eta vs tors. theta energy: -48.835
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -553.281021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.281021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.462000 (E_RNA)
where:
Base-Base interactions energy: -406.108
where: short stacking energy: -162.540
Base-Backbone interact. energy: -0.015
local terms energy: -147.338776
where:
bonds (distance) C4'-P energy: -20.683
bonds (distance) P-C4' energy: -22.411
flat angles C4'-P-C4' energy: -31.643
flat angles P-C4'-P energy: -23.756
tors. eta vs tors. theta energy: -48.846
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: 2
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -497.345245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.345245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.745180 (E_RNA)
where:
Base-Base interactions energy: -363.805
where: short stacking energy: -135.856
Base-Backbone interact. energy: -0.247
local terms energy: -133.692842
where:
bonds (distance) C4'-P energy: -26.028
bonds (distance) P-C4' energy: -26.095
flat angles C4'-P-C4' energy: -26.355
flat angles P-C4'-P energy: -22.142
tors. eta vs tors. theta energy: -33.074
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -500.052034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.052034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.801194 (E_RNA)
where:
Base-Base interactions energy: -377.348
where: short stacking energy: -140.008
Base-Backbone interact. energy: -0.622
local terms energy: -122.831939
where:
bonds (distance) C4'-P energy: -22.166
bonds (distance) P-C4' energy: -22.405
flat angles C4'-P-C4' energy: -27.018
flat angles P-C4'-P energy: -16.712
tors. eta vs tors. theta energy: -34.531
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -464.782417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.782417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.291141 (E_RNA)
where:
Base-Base interactions energy: -350.827
where: short stacking energy: -126.286
Base-Backbone interact. energy: 1.808
local terms energy: -117.271570
where:
bonds (distance) C4'-P energy: -16.088
bonds (distance) P-C4' energy: -23.063
flat angles C4'-P-C4' energy: -23.899
flat angles P-C4'-P energy: -17.963
tors. eta vs tors. theta energy: -36.258
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -487.290810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.290810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.593157 (E_RNA)
where:
Base-Base interactions energy: -354.700
where: short stacking energy: -126.873
Base-Backbone interact. energy: -0.850
local terms energy: -133.043290
where:
bonds (distance) C4'-P energy: -23.320
bonds (distance) P-C4' energy: -28.437
flat angles C4'-P-C4' energy: -23.826
flat angles P-C4'-P energy: -20.691
tors. eta vs tors. theta energy: -36.769
Dist. restrs. and SS energy: 1.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -477.595078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.595078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.696144 (E_RNA)
where:
Base-Base interactions energy: -355.896
where: short stacking energy: -128.179
Base-Backbone interact. energy: 0.498
local terms energy: -124.418957
where:
bonds (distance) C4'-P energy: -22.121
bonds (distance) P-C4' energy: -25.656
flat angles C4'-P-C4' energy: -29.922
flat angles P-C4'-P energy: -13.559
tors. eta vs tors. theta energy: -33.160
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -600.873990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.873990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.966788 (E_RNA)
where:
Base-Base interactions energy: -424.961
where: short stacking energy: -168.157
Base-Backbone interact. energy: -0.011
local terms energy: -175.994128
where:
bonds (distance) C4'-P energy: -30.072
bonds (distance) P-C4' energy: -31.131
flat angles C4'-P-C4' energy: -34.250
flat angles P-C4'-P energy: -28.524
tors. eta vs tors. theta energy: -52.016
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: 488
Temperature: 0.950000
Total energy: -581.778838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.778838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.238508 (E_RNA)
where:
Base-Base interactions energy: -428.711
where: short stacking energy: -172.683
Base-Backbone interact. energy: -0.306
local terms energy: -153.222130
where:
bonds (distance) C4'-P energy: -21.469
bonds (distance) P-C4' energy: -28.990
flat angles C4'-P-C4' energy: -30.733
flat angles P-C4'-P energy: -23.538
tors. eta vs tors. theta energy: -48.492
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: 3, replica: 7
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -567.307458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.307458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.372283 (E_RNA)
where:
Base-Base interactions energy: -416.789
where: short stacking energy: -161.293
Base-Backbone interact. energy: -0.161
local terms energy: -150.456036
where:
bonds (distance) C4'-P energy: -23.271
bonds (distance) P-C4' energy: -27.678
flat angles C4'-P-C4' energy: -27.932
flat angles P-C4'-P energy: -23.013
tors. eta vs tors. theta energy: -48.562
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -562.187999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.187999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.525549 (E_RNA)
where:
Base-Base interactions energy: -399.609
where: short stacking energy: -162.746
Base-Backbone interact. energy: -0.437
local terms energy: -162.479591
where:
bonds (distance) C4'-P energy: -27.476
bonds (distance) P-C4' energy: -28.482
flat angles C4'-P-C4' energy: -31.496
flat angles P-C4'-P energy: -24.285
tors. eta vs tors. theta energy: -50.740
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -503.761555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.761555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.351651 (E_RNA)
where:
Base-Base interactions energy: -366.834
where: short stacking energy: -139.082
Base-Backbone interact. energy: 3.959
local terms energy: -143.476142
where:
bonds (distance) C4'-P energy: -21.724
bonds (distance) P-C4' energy: -29.633
flat angles C4'-P-C4' energy: -30.710
flat angles P-C4'-P energy: -24.857
tors. eta vs tors. theta energy: -36.553
Dist. restrs. and SS energy: 2.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -537.591125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.591125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.175255 (E_RNA)
where:
Base-Base interactions energy: -389.896
where: short stacking energy: -154.477
Base-Backbone interact. energy: -0.326
local terms energy: -150.188261
where:
bonds (distance) C4'-P energy: -25.879
bonds (distance) P-C4' energy: -26.899
flat angles C4'-P-C4' energy: -28.930
flat angles P-C4'-P energy: -20.829
tors. eta vs tors. theta energy: -47.650
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -505.330469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.330469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.994720 (E_RNA)
where:
Base-Base interactions energy: -375.223
where: short stacking energy: -140.262
Base-Backbone interact. energy: -0.309
local terms energy: -130.462985
where:
bonds (distance) C4'-P energy: -18.799
bonds (distance) P-C4' energy: -23.670
flat angles C4'-P-C4' energy: -33.797
flat angles P-C4'-P energy: -20.213
tors. eta vs tors. theta energy: -33.985
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -500.415918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.415918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.966858 (E_RNA)
where:
Base-Base interactions energy: -371.211
where: short stacking energy: -135.884
Base-Backbone interact. energy: -0.506
local terms energy: -129.249474
where:
bonds (distance) C4'-P energy: -18.022
bonds (distance) P-C4' energy: -25.039
flat angles C4'-P-C4' energy: -28.897
flat angles P-C4'-P energy: -23.179
tors. eta vs tors. theta energy: -34.113
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -470.458591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.458591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.866263 (E_RNA)
where:
Base-Base interactions energy: -346.944
where: short stacking energy: -138.866
Base-Backbone interact. energy: -1.377
local terms energy: -123.545253
where:
bonds (distance) C4'-P energy: -22.375
bonds (distance) P-C4' energy: -22.607
flat angles C4'-P-C4' energy: -22.189
flat angles P-C4'-P energy: -19.257
tors. eta vs tors. theta energy: -37.118
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -453.080257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.080257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.570201 (E_RNA)
where:
Base-Base interactions energy: -342.610
where: short stacking energy: -126.965
Base-Backbone interact. energy: 1.292
local terms energy: -112.251738
where:
bonds (distance) C4'-P energy: -18.012
bonds (distance) P-C4' energy: -18.612
flat angles C4'-P-C4' energy: -24.776
flat angles P-C4'-P energy: -22.434
tors. eta vs tors. theta energy: -28.417
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: 1, replica: 1
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -584.248539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.248539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.467681 (E_RNA)
where:
Base-Base interactions energy: -420.211
where: short stacking energy: -165.040
Base-Backbone interact. energy: -0.367
local terms energy: -163.889464
where:
bonds (distance) C4'-P energy: -24.291
bonds (distance) P-C4' energy: -29.517
flat angles C4'-P-C4' energy: -33.691
flat angles P-C4'-P energy: -26.396
tors. eta vs tors. theta energy: -49.996
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -581.322830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.322830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.513387 (E_RNA)
where:
Base-Base interactions energy: -415.671
where: short stacking energy: -168.183
Base-Backbone interact. energy: -0.164
local terms energy: -165.834723
where:
bonds (distance) C4'-P energy: -28.027
bonds (distance) P-C4' energy: -32.570
flat angles C4'-P-C4' energy: -29.843
flat angles P-C4'-P energy: -23.853
tors. eta vs tors. theta energy: -51.542
Dist. restrs. and SS energy: 0.191 (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: 4
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -570.880648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.880648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.036583 (E_RNA)
where:
Base-Base interactions energy: -412.558
where: short stacking energy: -162.861
Base-Backbone interact. energy: -0.042
local terms energy: -158.436783
where:
bonds (distance) C4'-P energy: -29.898
bonds (distance) P-C4' energy: -23.930
flat angles C4'-P-C4' energy: -35.094
flat angles P-C4'-P energy: -22.221
tors. eta vs tors. theta energy: -47.295
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -563.520019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.520019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.748097 (E_RNA)
where:
Base-Base interactions energy: -415.074
where: short stacking energy: -164.433
Base-Backbone interact. energy: -0.002
local terms energy: -148.672132
where:
bonds (distance) C4'-P energy: -23.909
bonds (distance) P-C4' energy: -20.094
flat angles C4'-P-C4' energy: -32.644
flat angles P-C4'-P energy: -24.734
tors. eta vs tors. theta energy: -47.292
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: 489
Temperature: 1.100000
Total energy: -515.153473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.153473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.015105 (E_RNA)
where:
Base-Base interactions energy: -375.570
where: short stacking energy: -145.823
Base-Backbone interact. energy: 0.276
local terms energy: -140.721330
where:
bonds (distance) C4'-P energy: -30.005
bonds (distance) P-C4' energy: -26.737
flat angles C4'-P-C4' energy: -31.467
flat angles P-C4'-P energy: -15.455
tors. eta vs tors. theta energy: -37.058
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: 6, replica: 3
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -542.738981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.738981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.898336 (E_RNA)
where:
Base-Base interactions energy: -389.984
where: short stacking energy: -159.115
Base-Backbone interact. energy: -0.199
local terms energy: -152.715829
where:
bonds (distance) C4'-P energy: -31.911
bonds (distance) P-C4' energy: -21.796
flat angles C4'-P-C4' energy: -33.157
flat angles P-C4'-P energy: -18.257
tors. eta vs tors. theta energy: -47.595
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -496.928891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.928891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.195284 (E_RNA)
where:
Base-Base interactions energy: -355.149
where: short stacking energy: -135.331
Base-Backbone interact. energy: -0.071
local terms energy: -143.974855
where:
bonds (distance) C4'-P energy: -26.623
bonds (distance) P-C4' energy: -29.907
flat angles C4'-P-C4' energy: -27.615
flat angles P-C4'-P energy: -22.632
tors. eta vs tors. theta energy: -37.198
Dist. restrs. and SS energy: 2.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -504.053252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.053252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.840474 (E_RNA)
where:
Base-Base interactions energy: -370.720
where: short stacking energy: -136.328
Base-Backbone interact. energy: 0.949
local terms energy: -135.068867
where:
bonds (distance) C4'-P energy: -24.147
bonds (distance) P-C4' energy: -26.108
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -19.800
tors. eta vs tors. theta energy: -35.592
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -492.315590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.315590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.373875 (E_RNA)
where:
Base-Base interactions energy: -357.338
where: short stacking energy: -129.857
Base-Backbone interact. energy: -0.575
local terms energy: -135.460843
where:
bonds (distance) C4'-P energy: -24.673
bonds (distance) P-C4' energy: -21.722
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -20.625
tors. eta vs tors. theta energy: -37.905
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -468.531201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.531201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.513521 (E_RNA)
where:
Base-Base interactions energy: -356.307
where: short stacking energy: -131.911
Base-Backbone interact. energy: -0.487
local terms energy: -112.719045
where:
bonds (distance) C4'-P energy: -18.831
bonds (distance) P-C4' energy: -26.978
flat angles C4'-P-C4' energy: -17.038
flat angles P-C4'-P energy: -18.150
tors. eta vs tors. theta energy: -31.722
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -585.748264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.748264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.157161 (E_RNA)
where:
Base-Base interactions energy: -425.058
where: short stacking energy: -171.705
Base-Backbone interact. energy: -0.435
local terms energy: -160.663654
where:
bonds (distance) C4'-P energy: -26.167
bonds (distance) P-C4' energy: -29.192
flat angles C4'-P-C4' energy: -30.703
flat angles P-C4'-P energy: -25.658
tors. eta vs tors. theta energy: -48.944
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: 1
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -582.831203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.831203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.119141 (E_RNA)
where:
Base-Base interactions energy: -425.471
where: short stacking energy: -172.328
Base-Backbone interact. energy: -0.224
local terms energy: -157.424419
where:
bonds (distance) C4'-P energy: -28.004
bonds (distance) P-C4' energy: -26.170
flat angles C4'-P-C4' energy: -30.863
flat angles P-C4'-P energy: -21.485
tors. eta vs tors. theta energy: -50.903
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -576.623686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.623686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.832324 (E_RNA)
where:
Base-Base interactions energy: -413.461
where: short stacking energy: -164.463
Base-Backbone interact. energy: 0.512
local terms energy: -164.425460
where:
bonds (distance) C4'-P energy: -23.258
bonds (distance) P-C4' energy: -32.241
flat angles C4'-P-C4' energy: -30.854
flat angles P-C4'-P energy: -25.001
tors. eta vs tors. theta energy: -53.071
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -552.415907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.415907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.990919 (E_RNA)
where:
Base-Base interactions energy: -405.684
where: short stacking energy: -157.693
Base-Backbone interact. energy: -0.113
local terms energy: -147.193670
where:
bonds (distance) C4'-P energy: -25.262
bonds (distance) P-C4' energy: -25.341
flat angles C4'-P-C4' energy: -29.709
flat angles P-C4'-P energy: -23.284
tors. eta vs tors. theta energy: -43.597
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -551.907696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.907696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.323002 (E_RNA)
where:
Base-Base interactions energy: -401.719
where: short stacking energy: -164.905
Base-Backbone interact. energy: -0.124
local terms energy: -150.999113
where:
bonds (distance) C4'-P energy: -30.349
bonds (distance) P-C4' energy: -23.390
flat angles C4'-P-C4' energy: -29.641
flat angles P-C4'-P energy: -22.876
tors. eta vs tors. theta energy: -44.743
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -500.098346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.098346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.523472 (E_RNA)
where:
Base-Base interactions energy: -363.647
where: short stacking energy: -135.164
Base-Backbone interact. energy: 1.262
local terms energy: -138.137980
where:
bonds (distance) C4'-P energy: -21.212
bonds (distance) P-C4' energy: -29.440
flat angles C4'-P-C4' energy: -30.406
flat angles P-C4'-P energy: -21.495
tors. eta vs tors. theta energy: -35.585
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: 7, replica: 6
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -496.965023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.965023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.972657 (E_RNA)
where:
Base-Base interactions energy: -362.947
where: short stacking energy: -133.448
Base-Backbone interact. energy: 0.875
local terms energy: -137.277222
where:
bonds (distance) C4'-P energy: -28.147
bonds (distance) P-C4' energy: -23.287
flat angles C4'-P-C4' energy: -27.709
flat angles P-C4'-P energy: -20.030
tors. eta vs tors. theta energy: -38.104
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -499.507469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.507469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.226521 (E_RNA)
where:
Base-Base interactions energy: -377.537
where: short stacking energy: -144.583
Base-Backbone interact. energy: 0.721
local terms energy: -123.410851
where:
bonds (distance) C4'-P energy: -25.272
bonds (distance) P-C4' energy: -20.901
flat angles C4'-P-C4' energy: -26.274
flat angles P-C4'-P energy: -12.093
tors. eta vs tors. theta energy: -38.871
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: 9, replica: 5
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -482.269203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.269203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.588321 (E_RNA)
where:
Base-Base interactions energy: -365.340
where: short stacking energy: -132.805
Base-Backbone interact. energy: -0.186
local terms energy: -117.062607
where:
bonds (distance) C4'-P energy: -19.885
bonds (distance) P-C4' energy: -22.371
flat angles C4'-P-C4' energy: -25.526
flat angles P-C4'-P energy: -16.837
tors. eta vs tors. theta energy: -32.443
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: 10
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -464.602083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.602083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.415243 (E_RNA)
where:
Base-Base interactions energy: -360.725
where: short stacking energy: -138.305
Base-Backbone interact. energy: 3.121
local terms energy: -109.811098
where:
bonds (distance) C4'-P energy: -8.852
bonds (distance) P-C4' energy: -22.228
flat angles C4'-P-C4' energy: -30.513
flat angles P-C4'-P energy: -15.316
tors. eta vs tors. theta energy: -32.903
Dist. restrs. and SS energy: 2.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -587.762744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.762744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.975868 (E_RNA)
where:
Base-Base interactions energy: -431.235
where: short stacking energy: -177.252
Base-Backbone interact. energy: -0.177
local terms energy: -156.563597
where:
bonds (distance) C4'-P energy: -31.625
bonds (distance) P-C4' energy: -25.483
flat angles C4'-P-C4' energy: -28.479
flat angles P-C4'-P energy: -22.277
tors. eta vs tors. theta energy: -48.699
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: 8
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -578.607955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.607955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.864761 (E_RNA)
where:
Base-Base interactions energy: -408.628
where: short stacking energy: -162.395
Base-Backbone interact. energy: -0.095
local terms energy: -170.142247
where:
bonds (distance) C4'-P energy: -31.766
bonds (distance) P-C4' energy: -30.274
flat angles C4'-P-C4' energy: -33.053
flat angles P-C4'-P energy: -24.785
tors. eta vs tors. theta energy: -50.265
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: 1
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -573.234165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.234165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.832156 (E_RNA)
where:
Base-Base interactions energy: -419.588
where: short stacking energy: -164.065
Base-Backbone interact. energy: -0.001
local terms energy: -154.243138
where:
bonds (distance) C4'-P energy: -23.296
bonds (distance) P-C4' energy: -28.730
flat angles C4'-P-C4' energy: -31.232
flat angles P-C4'-P energy: -23.232
tors. eta vs tors. theta energy: -47.753
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -565.771021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.771021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.085531 (E_RNA)
where:
Base-Base interactions energy: -403.196
where: short stacking energy: -161.536
Base-Backbone interact. energy: -0.003
local terms energy: -162.886019
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -32.338
flat angles C4'-P-C4' energy: -33.219
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -49.442
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -556.557031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.557031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.575112 (E_RNA)
where:
Base-Base interactions energy: -405.142
where: short stacking energy: -159.648
Base-Backbone interact. energy: -0.601
local terms energy: -151.832665
where:
bonds (distance) C4'-P energy: -29.934
bonds (distance) P-C4' energy: -24.402
flat angles C4'-P-C4' energy: -29.807
flat angles P-C4'-P energy: -20.905
tors. eta vs tors. theta energy: -46.785
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -508.094341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.094341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.453991 (E_RNA)
where:
Base-Base interactions energy: -376.017
where: short stacking energy: -140.895
Base-Backbone interact. energy: 0.493
local terms energy: -132.929199
where:
bonds (distance) C4'-P energy: -25.550
bonds (distance) P-C4' energy: -20.737
flat angles C4'-P-C4' energy: -27.449
flat angles P-C4'-P energy: -20.479
tors. eta vs tors. theta energy: -38.714
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: 6
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -517.837355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.837355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.710140 (E_RNA)
where:
Base-Base interactions energy: -380.667
where: short stacking energy: -144.178
Base-Backbone interact. energy: 0.301
local terms energy: -138.344044
where:
bonds (distance) C4'-P energy: -25.103
bonds (distance) P-C4' energy: -25.954
flat angles C4'-P-C4' energy: -30.591
flat angles P-C4'-P energy: -17.683
tors. eta vs tors. theta energy: -39.014
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -484.804967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.804967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.688528 (E_RNA)
where:
Base-Base interactions energy: -353.051
where: short stacking energy: -128.575
Base-Backbone interact. energy: 7.592
local terms energy: -140.230341
where:
bonds (distance) C4'-P energy: -25.385
bonds (distance) P-C4' energy: -26.116
flat angles C4'-P-C4' energy: -30.339
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -37.511
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: 9, replica: 9
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -484.140134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.140134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.387079 (E_RNA)
where:
Base-Base interactions energy: -369.453
where: short stacking energy: -145.213
Base-Backbone interact. energy: 0.423
local terms energy: -117.356921
where:
bonds (distance) C4'-P energy: -10.297
bonds (distance) P-C4' energy: -23.185
flat angles C4'-P-C4' energy: -27.562
flat angles P-C4'-P energy: -22.460
tors. eta vs tors. theta energy: -33.853
Dist. restrs. and SS energy: 2.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -476.198842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.198842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.507035 (E_RNA)
where:
Base-Base interactions energy: -355.004
where: short stacking energy: -132.880
Base-Backbone interact. energy: 0.652
local terms energy: -122.154958
where:
bonds (distance) C4'-P energy: -23.564
bonds (distance) P-C4' energy: -22.907
flat angles C4'-P-C4' energy: -29.030
flat angles P-C4'-P energy: -11.943
tors. eta vs tors. theta energy: -34.710
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: 1, replica: 7
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -581.816676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.816676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.946083 (E_RNA)
where:
Base-Base interactions energy: -417.964
where: short stacking energy: -160.257
Base-Backbone interact. energy: -0.002
local terms energy: -163.979932
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -32.022
flat angles C4'-P-C4' energy: -34.307
flat angles P-C4'-P energy: -24.693
tors. eta vs tors. theta energy: -47.058
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: 8
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -581.170204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.170204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.464672 (E_RNA)
where:
Base-Base interactions energy: -414.441
where: short stacking energy: -164.223
Base-Backbone interact. energy: -0.076
local terms energy: -166.947112
where:
bonds (distance) C4'-P energy: -28.182
bonds (distance) P-C4' energy: -29.583
flat angles C4'-P-C4' energy: -34.585
flat angles P-C4'-P energy: -23.487
tors. eta vs tors. theta energy: -51.110
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: 3
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -562.211225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.211225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.985951 (E_RNA)
where:
Base-Base interactions energy: -402.626
where: short stacking energy: -158.257
Base-Backbone interact. energy: -0.239
local terms energy: -162.420681
where:
bonds (distance) C4'-P energy: -23.838
bonds (distance) P-C4' energy: -32.753
flat angles C4'-P-C4' energy: -31.887
flat angles P-C4'-P energy: -25.301
tors. eta vs tors. theta energy: -48.642
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.300 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -559.508673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.508673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.957748 (E_RNA)
where:
Base-Base interactions energy: -402.612
where: short stacking energy: -162.690
Base-Backbone interact. energy: -0.001
local terms energy: -157.344524
where:
bonds (distance) C4'-P energy: -23.172
bonds (distance) P-C4' energy: -30.714
flat angles C4'-P-C4' energy: -29.978
flat angles P-C4'-P energy: -23.351
tors. eta vs tors. theta energy: -50.130
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -565.881717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.881717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.193608 (E_RNA)
where:
Base-Base interactions energy: -404.777
where: short stacking energy: -160.170
Base-Backbone interact. energy: -0.003
local terms energy: -161.413615
where:
bonds (distance) C4'-P energy: -27.226
bonds (distance) P-C4' energy: -31.367
flat angles C4'-P-C4' energy: -32.908
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -47.510
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: 2
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -514.975210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.975210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.245656 (E_RNA)
where:
Base-Base interactions energy: -381.091
where: short stacking energy: -145.754
Base-Backbone interact. energy: 0.163
local terms energy: -134.317716
where:
bonds (distance) C4'-P energy: -26.242
bonds (distance) P-C4' energy: -27.470
flat angles C4'-P-C4' energy: -31.104
flat angles P-C4'-P energy: -15.436
tors. eta vs tors. theta energy: -34.065
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: 5
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -493.631575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.631575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.370691 (E_RNA)
where:
Base-Base interactions energy: -366.314
where: short stacking energy: -143.754
Base-Backbone interact. energy: 1.851
local terms energy: -131.908208
where:
bonds (distance) C4'-P energy: -24.355
bonds (distance) P-C4' energy: -22.802
flat angles C4'-P-C4' energy: -26.569
flat angles P-C4'-P energy: -21.503
tors. eta vs tors. theta energy: -36.679
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: 8, replica: 6
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -488.559085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.559085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.310297 (E_RNA)
where:
Base-Base interactions energy: -367.476
where: short stacking energy: -138.314
Base-Backbone interact. energy: -0.373
local terms energy: -121.461634
where:
bonds (distance) C4'-P energy: -24.741
bonds (distance) P-C4' energy: -17.539
flat angles C4'-P-C4' energy: -25.408
flat angles P-C4'-P energy: -18.286
tors. eta vs tors. theta energy: -35.488
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -485.949560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.949560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.480277 (E_RNA)
where:
Base-Base interactions energy: -365.146
where: short stacking energy: -134.953
Base-Backbone interact. energy: 2.181
local terms energy: -123.515968
where:
bonds (distance) C4'-P energy: -14.977
bonds (distance) P-C4' energy: -30.869
flat angles C4'-P-C4' energy: -23.425
flat angles P-C4'-P energy: -18.605
tors. eta vs tors. theta energy: -35.639
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: 10, replica: 10
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -466.228011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.228011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.990131 (E_RNA)
where:
Base-Base interactions energy: -349.796
where: short stacking energy: -128.784
Base-Backbone interact. energy: 1.162
local terms energy: -119.265241
where:
bonds (distance) C4'-P energy: -34.113
bonds (distance) P-C4' energy: -14.911
flat angles C4'-P-C4' energy: -27.005
flat angles P-C4'-P energy: -8.952
tors. eta vs tors. theta energy: -34.283
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -587.084560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.084560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.417530 (E_RNA)
where:
Base-Base interactions energy: -423.078
where: short stacking energy: -167.081
Base-Backbone interact. energy: -0.099
local terms energy: -164.240020
where:
bonds (distance) C4'-P energy: -26.869
bonds (distance) P-C4' energy: -28.202
flat angles C4'-P-C4' energy: -34.359
flat angles P-C4'-P energy: -23.642
tors. eta vs tors. theta energy: -51.169
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: 3
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -579.645618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.645618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.829141 (E_RNA)
where:
Base-Base interactions energy: -417.278
where: short stacking energy: -167.964
Base-Backbone interact. energy: -0.158
local terms energy: -162.392874
where:
bonds (distance) C4'-P energy: -30.122
bonds (distance) P-C4' energy: -28.151
flat angles C4'-P-C4' energy: -30.610
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -49.028
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -575.912803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.912803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.082321 (E_RNA)
where:
Base-Base interactions energy: -416.462
where: short stacking energy: -168.071
Base-Backbone interact. energy: -0.178
local terms energy: -159.850926
where:
bonds (distance) C4'-P energy: -27.577
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -33.880
flat angles P-C4'-P energy: -21.895
tors. eta vs tors. theta energy: -49.623
Dist. restrs. and SS energy: 0.170 (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: 4
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -567.460483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.460483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.689664 (E_RNA)
where:
Base-Base interactions energy: -406.032
where: short stacking energy: -161.994
Base-Backbone interact. energy: -0.507
local terms energy: -161.149996
where:
bonds (distance) C4'-P energy: -27.072
bonds (distance) P-C4' energy: -30.126
flat angles C4'-P-C4' energy: -29.461
flat angles P-C4'-P energy: -27.161
tors. eta vs tors. theta energy: -47.330
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -565.837492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.837492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.341953 (E_RNA)
where:
Base-Base interactions energy: -401.492
where: short stacking energy: -157.601
Base-Backbone interact. energy: -0.412
local terms energy: -164.437977
where:
bonds (distance) C4'-P energy: -32.598
bonds (distance) P-C4' energy: -28.784
flat angles C4'-P-C4' energy: -32.636
flat angles P-C4'-P energy: -24.116
tors. eta vs tors. theta energy: -46.304
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -508.257984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.257984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.122799 (E_RNA)
where:
Base-Base interactions energy: -377.050
where: short stacking energy: -150.052
Base-Backbone interact. energy: 1.974
local terms energy: -134.047195
where:
bonds (distance) C4'-P energy: -21.010
bonds (distance) P-C4' energy: -26.307
flat angles C4'-P-C4' energy: -30.746
flat angles P-C4'-P energy: -14.911
tors. eta vs tors. theta energy: -41.073
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -525.516887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.516887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.823054 (E_RNA)
where:
Base-Base interactions energy: -394.561
where: short stacking energy: -152.131
Base-Backbone interact. energy: 0.674
local terms energy: -131.935644
where:
bonds (distance) C4'-P energy: -24.052
bonds (distance) P-C4' energy: -26.932
flat angles C4'-P-C4' energy: -28.320
flat angles P-C4'-P energy: -14.740
tors. eta vs tors. theta energy: -37.892
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: 493
Temperature: 1.250000
Total energy: -503.142193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.142193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.997392 (E_RNA)
where:
Base-Base interactions energy: -374.107
where: short stacking energy: -135.108
Base-Backbone interact. energy: -2.825
local terms energy: -130.065921
where:
bonds (distance) C4'-P energy: -20.224
bonds (distance) P-C4' energy: -24.193
flat angles C4'-P-C4' energy: -30.756
flat angles P-C4'-P energy: -24.613
tors. eta vs tors. theta energy: -30.280
Dist. restrs. and SS energy: 3.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -487.396370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.396370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.813943 (E_RNA)
where:
Base-Base interactions energy: -358.514
where: short stacking energy: -132.021
Base-Backbone interact. energy: 1.578
local terms energy: -130.878091
where:
bonds (distance) C4'-P energy: -21.448
bonds (distance) P-C4' energy: -27.240
flat angles C4'-P-C4' energy: -24.434
flat angles P-C4'-P energy: -20.233
tors. eta vs tors. theta energy: -37.523
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: 10
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -498.383383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.383383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.918230 (E_RNA)
where:
Base-Base interactions energy: -363.537
where: short stacking energy: -139.367
Base-Backbone interact. energy: 4.763
local terms energy: -141.713367
where:
bonds (distance) C4'-P energy: -25.284
bonds (distance) P-C4' energy: -31.752
flat angles C4'-P-C4' energy: -30.417
flat angles P-C4'-P energy: -18.788
tors. eta vs tors. theta energy: -35.472
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -588.936675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.936675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.390957 (E_RNA)
where:
Base-Base interactions energy: -427.226
where: short stacking energy: -170.911
Base-Backbone interact. energy: -0.304
local terms energy: -161.860510
where:
bonds (distance) C4'-P energy: -26.340
bonds (distance) P-C4' energy: -29.502
flat angles C4'-P-C4' energy: -33.506
flat angles P-C4'-P energy: -22.444
tors. eta vs tors. theta energy: -50.069
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: 3
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -590.018186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.018186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.343513 (E_RNA)
where:
Base-Base interactions energy: -426.908
where: short stacking energy: -170.649
Base-Backbone interact. energy: -0.058
local terms energy: -163.377650
where:
bonds (distance) C4'-P energy: -25.265
bonds (distance) P-C4' energy: -27.852
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -29.100
tors. eta vs tors. theta energy: -50.333
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -576.058483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.058483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.276962 (E_RNA)
where:
Base-Base interactions energy: -410.372
where: short stacking energy: -158.967
Base-Backbone interact. energy: -0.131
local terms energy: -165.773991
where:
bonds (distance) C4'-P energy: -26.316
bonds (distance) P-C4' energy: -27.239
flat angles C4'-P-C4' energy: -35.936
flat angles P-C4'-P energy: -27.596
tors. eta vs tors. theta energy: -48.687
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: 4
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -547.526515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.526515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.641694 (E_RNA)
where:
Base-Base interactions energy: -410.258
where: short stacking energy: -160.381
Base-Backbone interact. energy: -0.031
local terms energy: -138.185629
where:
bonds (distance) C4'-P energy: -24.420
bonds (distance) P-C4' energy: -21.336
flat angles C4'-P-C4' energy: -30.204
flat angles P-C4'-P energy: -16.829
tors. eta vs tors. theta energy: -45.397
Dist. restrs. and SS energy: 0.115 (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: 1
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -555.774590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.774590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.106328 (E_RNA)
where:
Base-Base interactions energy: -403.631
where: short stacking energy: -161.840
Base-Backbone interact. energy: -0.002
local terms energy: -153.265346
where:
bonds (distance) C4'-P energy: -27.110
bonds (distance) P-C4' energy: -27.605
flat angles C4'-P-C4' energy: -30.363
flat angles P-C4'-P energy: -21.843
tors. eta vs tors. theta energy: -46.343
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -515.906477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.906477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.550083 (E_RNA)
where:
Base-Base interactions energy: -381.164
where: short stacking energy: -147.548
Base-Backbone interact. energy: 0.240
local terms energy: -136.625951
where:
bonds (distance) C4'-P energy: -30.604
bonds (distance) P-C4' energy: -25.624
flat angles C4'-P-C4' energy: -23.854
flat angles P-C4'-P energy: -17.838
tors. eta vs tors. theta energy: -38.706
Dist. restrs. and SS energy: 1.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -496.848846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.848846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.134633 (E_RNA)
where:
Base-Base interactions energy: -372.947
where: short stacking energy: -133.422
Base-Backbone interact. energy: 2.277
local terms energy: -127.464496
where:
bonds (distance) C4'-P energy: -26.447
bonds (distance) P-C4' energy: -28.998
flat angles C4'-P-C4' energy: -22.917
flat angles P-C4'-P energy: -15.996
tors. eta vs tors. theta energy: -33.108
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: 8, replica: 2
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -479.269944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.269944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.630117 (E_RNA)
where:
Base-Base interactions energy: -348.779
where: short stacking energy: -136.608
Base-Backbone interact. energy: -0.985
local terms energy: -136.866232
where:
bonds (distance) C4'-P energy: -20.569
bonds (distance) P-C4' energy: -25.946
flat angles C4'-P-C4' energy: -27.965
flat angles P-C4'-P energy: -25.494
tors. eta vs tors. theta energy: -36.892
Dist. restrs. and SS energy: 7.360 (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: 6
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -496.603170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.603170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.210772 (E_RNA)
where:
Base-Base interactions energy: -369.329
where: short stacking energy: -138.432
Base-Backbone interact. energy: -0.336
local terms energy: -127.545397
where:
bonds (distance) C4'-P energy: -28.645
bonds (distance) P-C4' energy: -19.596
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -15.222
tors. eta vs tors. theta energy: -34.610
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -481.067042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.067042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.258078 (E_RNA)
where:
Base-Base interactions energy: -355.400
where: short stacking energy: -140.150
Base-Backbone interact. energy: 1.749
local terms energy: -128.607211
where:
bonds (distance) C4'-P energy: -18.518
bonds (distance) P-C4' energy: -28.585
flat angles C4'-P-C4' energy: -27.257
flat angles P-C4'-P energy: -16.787
tors. eta vs tors. theta energy: -37.460
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: 7
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -585.683277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.683277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.766351 (E_RNA)
where:
Base-Base interactions energy: -423.345
where: short stacking energy: -168.197
Base-Backbone interact. energy: -0.002
local terms energy: -162.419249
where:
bonds (distance) C4'-P energy: -25.878
bonds (distance) P-C4' energy: -34.111
flat angles C4'-P-C4' energy: -30.267
flat angles P-C4'-P energy: -22.872
tors. eta vs tors. theta energy: -49.291
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -581.871089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.871089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.070235 (E_RNA)
where:
Base-Base interactions energy: -418.336
where: short stacking energy: -169.306
Base-Backbone interact. energy: 0.036
local terms energy: -163.771036
where:
bonds (distance) C4'-P energy: -26.662
bonds (distance) P-C4' energy: -27.442
flat angles C4'-P-C4' energy: -34.746
flat angles P-C4'-P energy: -23.762
tors. eta vs tors. theta energy: -51.160
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -572.555802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.555802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.664499 (E_RNA)
where:
Base-Base interactions energy: -413.599
where: short stacking energy: -164.890
Base-Backbone interact. energy: -0.043
local terms energy: -159.022093
where:
bonds (distance) C4'-P energy: -25.746
bonds (distance) P-C4' energy: -29.670
flat angles C4'-P-C4' energy: -32.486
flat angles P-C4'-P energy: -22.326
tors. eta vs tors. theta energy: -48.794
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: 4, replica: 1
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -562.098958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.098958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.452378 (E_RNA)
where:
Base-Base interactions energy: -400.279
where: short stacking energy: -161.119
Base-Backbone interact. energy: -0.025
local terms energy: -162.148682
where:
bonds (distance) C4'-P energy: -28.537
bonds (distance) P-C4' energy: -24.485
flat angles C4'-P-C4' energy: -34.532
flat angles P-C4'-P energy: -26.490
tors. eta vs tors. theta energy: -48.105
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -541.944916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.944916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.131345 (E_RNA)
where:
Base-Base interactions energy: -397.706
where: short stacking energy: -154.797
Base-Backbone interact. energy: -0.264
local terms energy: -144.161590
where:
bonds (distance) C4'-P energy: -26.574
bonds (distance) P-C4' energy: -20.003
flat angles C4'-P-C4' energy: -29.542
flat angles P-C4'-P energy: -26.128
tors. eta vs tors. theta energy: -41.914
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: 5
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -523.990345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.990345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.366577 (E_RNA)
where:
Base-Base interactions energy: -376.731
where: short stacking energy: -147.570
Base-Backbone interact. energy: -0.437
local terms energy: -147.198637
where:
bonds (distance) C4'-P energy: -22.082
bonds (distance) P-C4' energy: -29.244
flat angles C4'-P-C4' energy: -32.145
flat angles P-C4'-P energy: -23.512
tors. eta vs tors. theta energy: -40.215
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: 495
Temperature: 1.200000
Total energy: -493.016104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.016104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.270341 (E_RNA)
where:
Base-Base interactions energy: -378.139
where: short stacking energy: -141.127
Base-Backbone interact. energy: 0.637
local terms energy: -115.768294
where:
bonds (distance) C4'-P energy: -28.906
bonds (distance) P-C4' energy: -16.081
flat angles C4'-P-C4' energy: -20.814
flat angles P-C4'-P energy: -16.846
tors. eta vs tors. theta energy: -33.121
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -476.118500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.118500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.607412 (E_RNA)
where:
Base-Base interactions energy: -356.182
where: short stacking energy: -130.295
Base-Backbone interact. energy: 0.071
local terms energy: -122.496643
where:
bonds (distance) C4'-P energy: -20.990
bonds (distance) P-C4' energy: -25.078
flat angles C4'-P-C4' energy: -23.839
flat angles P-C4'-P energy: -18.840
tors. eta vs tors. theta energy: -33.750
Dist. restrs. and SS energy: 2.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -479.590025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.590025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.990563 (E_RNA)
where:
Base-Base interactions energy: -377.121
where: short stacking energy: -141.315
Base-Backbone interact. energy: 0.133
local terms energy: -103.002177
where:
bonds (distance) C4'-P energy: -14.386
bonds (distance) P-C4' energy: -22.558
flat angles C4'-P-C4' energy: -23.876
flat angles P-C4'-P energy: -8.246
tors. eta vs tors. theta energy: -33.936
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: 10
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -464.398360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.398360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.215509 (E_RNA)
where:
Base-Base interactions energy: -339.445
where: short stacking energy: -129.234
Base-Backbone interact. energy: 2.007
local terms energy: -127.780858
where:
bonds (distance) C4'-P energy: -17.176
bonds (distance) P-C4' energy: -23.202
flat angles C4'-P-C4' energy: -31.732
flat angles P-C4'-P energy: -18.955
tors. eta vs tors. theta energy: -36.716
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
out arg RESULTS//1/IGF2R-ae8e7f29_01
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
==================================
temp. level: 1, replica: 7
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -584.420920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.623650 (E_RNA)
where:
Base-Base interactions energy: -427.721
where: short stacking energy: -169.232
Base-Backbone interact. energy: -0.462
local terms energy: -156.441231
where:
bonds (distance) C4'-P energy: -24.865
bonds (distance) P-C4' energy: -27.279
flat angles C4'-P-C4' energy: -33.225
flat angles P-C4'-P energy: -18.715
tors. eta vs tors. theta energy: -52.358
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: 3
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -578.177666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.177666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.236711 (E_RNA)
where:
Base-Base interactions energy: -425.468
where: short stacking energy: -170.755
Base-Backbone interact. energy: -0.004
local terms energy: -152.765037
where:
bonds (distance) C4'-P energy: -27.073
bonds (distance) P-C4' energy: -21.999
flat angles C4'-P-C4' energy: -32.536
flat angles P-C4'-P energy: -21.716
tors. eta vs tors. theta energy: -49.441
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: 8
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -579.144884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.144884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.245850 (E_RNA)
where:
Base-Base interactions energy: -414.446
where: short stacking energy: -164.196
Base-Backbone interact. energy: -0.061
local terms energy: -164.738914
where:
bonds (distance) C4'-P energy: -25.125
bonds (distance) P-C4' energy: -30.832
flat angles C4'-P-C4' energy: -35.444
flat angles P-C4'-P energy: -23.808
tors. eta vs tors. theta energy: -49.530
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -558.466366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.466366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.816495 (E_RNA)
where:
Base-Base interactions energy: -404.968
where: short stacking energy: -156.925
Base-Backbone interact. energy: -0.010
local terms energy: -153.838627
where:
bonds (distance) C4'-P energy: -29.658
bonds (distance) P-C4' energy: -26.449
flat angles C4'-P-C4' energy: -29.547
flat angles P-C4'-P energy: -21.582
tors. eta vs tors. theta energy: -46.602
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: 5, replica: 5
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -518.048759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.048759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.173625 (E_RNA)
where:
Base-Base interactions energy: -381.179
where: short stacking energy: -148.738
Base-Backbone interact. energy: -1.126
local terms energy: -137.868869
where:
bonds (distance) C4'-P energy: -20.302
bonds (distance) P-C4' energy: -22.445
flat angles C4'-P-C4' energy: -31.073
flat angles P-C4'-P energy: -24.544
tors. eta vs tors. theta energy: -39.505
Dist. restrs. and SS energy: 2.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -552.044386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.044386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.280696 (E_RNA)
where:
Base-Base interactions energy: -401.912
where: short stacking energy: -157.782
Base-Backbone interact. energy: 0.363
local terms energy: -150.731769
where:
bonds (distance) C4'-P energy: -26.115
bonds (distance) P-C4' energy: -26.448
flat angles C4'-P-C4' energy: -31.603
flat angles P-C4'-P energy: -19.638
tors. eta vs tors. theta energy: -46.928
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: 9
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -499.703256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.703256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.228653 (E_RNA)
where:
Base-Base interactions energy: -371.472
where: short stacking energy: -143.940
Base-Backbone interact. energy: 0.350
local terms energy: -129.106096
where:
bonds (distance) C4'-P energy: -16.780
bonds (distance) P-C4' energy: -26.782
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -22.066
tors. eta vs tors. theta energy: -34.093
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -481.910750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.910750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.584559 (E_RNA)
where:
Base-Base interactions energy: -352.009
where: short stacking energy: -131.926
Base-Backbone interact. energy: -0.532
local terms energy: -130.043409
where:
bonds (distance) C4'-P energy: -18.881
bonds (distance) P-C4' energy: -25.132
flat angles C4'-P-C4' energy: -27.526
flat angles P-C4'-P energy: -19.572
tors. eta vs tors. theta energy: -38.933
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -471.418718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.418718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.261261 (E_RNA)
where:
Base-Base interactions energy: -358.632
where: short stacking energy: -131.690
Base-Backbone interact. energy: -0.413
local terms energy: -114.928960
where:
bonds (distance) C4'-P energy: -22.585
bonds (distance) P-C4' energy: -21.028
flat angles C4'-P-C4' energy: -19.800
flat angles P-C4'-P energy: -15.728
tors. eta vs tors. theta energy: -35.788
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -459.367451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.367451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.334931 (E_RNA)
where:
Base-Base interactions energy: -348.009
where: short stacking energy: -122.522
Base-Backbone interact. energy: 2.089
local terms energy: -114.415072
where:
bonds (distance) C4'-P energy: -13.183
bonds (distance) P-C4' energy: -25.080
flat angles C4'-P-C4' energy: -28.689
flat angles P-C4'-P energy: -16.590
tors. eta vs tors. theta energy: -30.874
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)